Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;;;;/rA:22nB4FFFO3HH2HHHO3HOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1524,.0063,.4467;.6679,1.3175,.5787;2.5258,-.0317,.4406;.6564,-.7782,1.5054;.6409,-.5286,-.8515;.9153,-1.4648,-.9992;-.3797,-.2232,-1.2931;.215,2.9013,-2.3272;-4.0318,.4736,.0577;-1.0591,-.2261,2.2117;-1.4235,.231,-1.7814;-2.1799,.124,-1.1322;1.6771,-2.9883,-.7896;1.3658,-3.2795,.0722;-1.2371,1.1953,-1.8687;2.5891,-2.7193,-.6439;-3.2355,-.0591,.0505;-2.792,.0747,.9204;-.4516,2.745,-1.6549;.0425,2.5228,-.8546;-1.8323,.3475,2.306;-1.4536,1.2296,2.2761; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.4102960042 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.858e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;;;;/rA:22nB4FFFO3HH2HHHO3HOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1524,.0063,.4467;.6679,1.3175,.5787;2.5258,-.0317,.4406;.6564,-.7782,1.5054;.6409,-.5286,-.8515;.9153,-1.4648,-.9992;-.3797,-.2232,-1.2931;.215,2.9013,-2.3272;-4.0318,.4736,.0577;-1.0591,-.2261,2.2117;-1.4235,.231,-1.7814;-2.1799,.124,-1.1322;1.6771,-2.9883,-.7896;1.3658,-3.2795,.0722;-1.2371,1.1953,-1.8687;2.5891,-2.7193,-.6439;-3.2355,-.0591,.0505;-2.792,.0747,.9204;-.4516,2.745,-1.6549;.0425,2.5228,-.8546;-1.8323,.3475,2.306;-1.4536,1.2296,2.2761; -781.68554278 678.41029600 -1460.09583879 -2435.79006575 975.69422696 -1558.69771235 777.01216957 2.00601454 46.000042321674 46.000042321674 92.000084643348 -49.231654130143 -4.186369576104 -53.418023706247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7543 -681.5772 -681.1861 -531.3739 -530.9681 -530.9459 -530.8668 -530.7063 -530.5562 -192.0990 -35.5324 -34.3329 -34.0844 -31.6337 -31.3703 -30.9429 -30.8622 -30.5012 -30.2307 -17.6607 -17.5079 -17.0891 -17.0399 -16.7992 -16.5809 -16.4237 -15.7844 -15.1087 -14.9775 -13.8370 -13.3115 -13.2015 -12.9033 -12.8432 -12.6552 -12.2540 -12.1466 -11.9829 -11.7055 -11.3492 -11.2635 -10.8283 -10.7060 -10.5243 -10.4664 -10.3174 2.6049 2.9189 3.4196 4.1337 5.0038 5.6104 5.8965 6.3631 6.9682 7.5450 8.3029 8.4895 8.9287 9.3647 10.1228 10.7318 11.8981 12.9888 14.1555 15.0425 20.6519 22.2717 22.4032 22.5687 22.9703 23.5175 23.9469 24.4124 25.0218 25.3610 25.7057 26.0197 26.3473 26.9098 27.0351 27.6268 27.9372 28.9332 29.4996 29.9841 30.4288 30.7395 30.9947 31.2881 31.3937 31.7345 32.0464 32.4698 32.5888 32.9705 33.5770 33.9327 34.1534 34.4199 34.4830 35.3329 35.6155 35.7399 36.4231 36.8925 37.1268 37.8807 38.2009 40.2526 40.4727 41.4359 41.8042 44.9421 45.9748 46.3310 46.9071 47.0997 47.2496 47.5485 47.5945 47.6768 47.8911 48.0746 48.2049 48.2567 48.3250 48.4289 48.7624 48.9273 49.0907 49.4119 49.6023 49.7898 50.2435 51.2920 52.3105 52.7440 53.1018 53.4157 53.6743 55.9716 57.1215 60.6541 64.2278 65.7983 66.2368 66.6754 67.5922 68.4109 69.2402 70.1469 71.0222 72.0708 72.6497 73.1084 74.2256 74.5723 76.6582 81.7146 82.8628 88.3715 88.9636 89.3397 270.6563 687.5983 688.3972 689.6233 693.1542 695.6691 698.7085 890.4213 891.6853 899.4597 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.718106 -0.408073 -0.362232 -0.404593 -0.815279 0.498896 0.522191 0.433940 0.428786 0.467950 -0.904007 0.483487 -0.811590 0.446210 0.466477 0.448956 -0.874609 0.464375 -0.844087 0.458014 -0.848633 0.435714 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2819 9.4081 9.3622 9.4046 8.8153 0.5011 0.4778 0.5661 0.5712 0.5320 8.9040 0.5165 8.8116 0.5538 0.5335 0.5510 8.8746 0.5356 8.8441 0.5420 8.8486 0.5643 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7181 -0.4081 -0.3622 -0.4046 -0.8153 0.4989 0.5222 0.4339 0.4288 0.4680 -0.9040 0.4835 -0.8116 0.4462 0.4665 0.4490 -0.8746 0.4644 -0.8441 0.4580 -0.8486 0.4357 3.6403 0.9989 1.0494 1.0069 1.8094 0.7678 0.7315 0.7929 0.7978 0.7915 1.6778 0.7948 1.7389 0.7841 0.8079 0.7825 1.6647 0.8083 1.6971 0.7987 1.7035 0.7956 3.6403 0.9989 1.0494 1.0069 1.8094 0.7678 0.7315 0.7929 0.7978 0.7915 1.6778 0.7948 1.7389 0.7841 0.8079 0.7825 1.6647 0.8083 1.6971 0.7987 1.7035 0.7956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8748 1.0130 0.8867 0.7631 0.6194 0.3686 0.1429 0.3567 0.7941 0.7960 0.7115 0.5992 0.6526 0.1915 0.7796 0.7764 0.1529 0.6466 0.1604 0.7225 0.7872 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 17 20 18 19 20 21 -0.008172839 -781.617580761190 -12.17460 11.83238 -0.34222 -0.18712 0.35710 0.16998 -6.32737 5.93139 -0.39598 0.55028 1.39870 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;;;;/rA:22nB4FFFO3HH2HHHO3HOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1523,.0061,.4462;.667,1.317,.5783;2.5258,-.0308,.4406;.6566,-.7785,1.5051;.6409,-.5289,-.8519;.9152,-1.4652,-.9992;-.3796,-.2234,-1.2943;.2146,2.9017,-2.327;-4.0319,.4737,.0579;-1.0587,-.226,2.2117;-1.4234,.2314,-1.7815;-2.1797,.1241,-1.132;1.6771,-2.9889,-.7893;1.3654,-3.2776,.0731;-1.2368,1.1956,-1.8683;2.5891,-2.7199,-.6439;-3.2354,-.0587,.0504;-2.7923,.0741,.9206;-.4515,2.7452,-1.6544;.0431,2.5221,-.8546;-1.8321,.3473,2.3055;-1.4536,1.2295,2.2763; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.4357527755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.860e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;;;;/rA:22nB4FFFO3HH2HHHO3HOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1523,.0061,.4462;.667,1.317,.5783;2.5258,-.0308,.4406;.6566,-.7785,1.5051;.6409,-.5289,-.8519;.9152,-1.4652,-.9992;-.3796,-.2234,-1.2943;.2146,2.9017,-2.327;-4.0319,.4737,.0579;-1.0587,-.226,2.2117;-1.4234,.2314,-1.7815;-2.1797,.1241,-1.132;1.6771,-2.9889,-.7893;1.3654,-3.2776,.0731;-1.2368,1.1956,-1.8683;2.5891,-2.7199,-.6439;-3.2354,-.0587,.0504;-2.7923,.0741,.9206;-.4515,2.7452,-1.6544;.0431,2.5221,-.8546;-1.8321,.3473,2.3055;-1.4536,1.2295,2.2763; -781.68555777 678.43575278 -1460.12131054 -2435.84016676 975.71885622 -1558.69806270 777.01250493 2.00601413 46.000042841003 46.000042841003 92.000085682007 -49.231680232619 -4.186380911182 -53.418061143800 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7558 -681.5770 -681.1863 -531.3738 -530.9679 -530.9424 -530.8742 -530.7059 -530.5547 -192.0997 -35.5330 -34.3330 -34.0847 -31.6340 -31.3703 -30.9434 -30.8626 -30.5021 -30.2306 -17.6616 -17.5095 -17.0894 -17.0396 -16.7994 -16.5804 -16.4242 -15.7854 -15.1092 -14.9779 -13.8373 -13.3116 -13.2018 -12.9033 -12.8443 -12.6555 -12.2547 -12.1459 -11.9827 -11.7049 -11.3497 -11.2646 -10.8298 -10.7062 -10.5247 -10.4673 -10.3161 2.6049 2.9196 3.4204 4.1347 5.0035 5.6104 5.8981 6.3645 6.9675 7.5451 8.3022 8.4898 8.9290 9.3655 10.1259 10.7289 11.8998 12.9886 14.1520 15.0415 20.6500 22.2720 22.4031 22.5680 22.9705 23.5172 23.9475 24.4132 25.0215 25.3601 25.7055 26.0191 26.3467 26.9094 27.0344 27.6253 27.9360 28.9340 29.4981 29.9839 30.4296 30.7402 30.9948 31.2896 31.3957 31.7351 32.0457 32.4708 32.5919 32.9726 33.5788 33.9340 34.1554 34.4205 34.4817 35.3329 35.6171 35.7393 36.4231 36.8949 37.1279 37.8796 38.2016 40.2514 40.4737 41.4322 41.8005 44.9387 45.9777 46.3318 46.9065 47.0987 47.2503 47.5484 47.5941 47.6770 47.8905 48.0758 48.2048 48.2567 48.3257 48.4295 48.7612 48.9286 49.0919 49.4106 49.6041 49.7909 50.2440 51.2927 52.3091 52.7420 53.1009 53.4153 53.6723 55.9717 57.1178 60.6566 64.2275 65.8052 66.2408 66.6670 67.5924 68.4088 69.2414 70.1481 71.0251 72.0704 72.6542 73.1113 74.2228 74.5719 76.6641 81.7129 82.8625 88.3672 88.9668 89.3374 270.6559 687.6005 688.3982 689.6275 693.1541 695.6694 698.7031 890.4209 891.6835 899.4571 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.718108 -0.408076 -0.362220 -0.404622 -0.815325 0.498853 0.522207 0.433924 0.428794 0.467963 -0.903983 0.483535 -0.811570 0.446214 0.466483 0.448937 -0.874644 0.464424 -0.844105 0.458041 -0.848669 0.435732 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2819 9.4081 9.3622 9.4046 8.8153 0.5011 0.4778 0.5661 0.5712 0.5320 8.9040 0.5165 8.8116 0.5538 0.5335 0.5511 8.8746 0.5356 8.8441 0.5420 8.8487 0.5643 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7181 -0.4081 -0.3622 -0.4046 -0.8153 0.4989 0.5222 0.4339 0.4288 0.4680 -0.9040 0.4835 -0.8116 0.4462 0.4665 0.4489 -0.8746 0.4644 -0.8441 0.4580 -0.8487 0.4357 3.6403 0.9989 1.0495 1.0069 1.8093 0.7678 0.7314 0.7930 0.7978 0.7915 1.6779 0.7948 1.7389 0.7841 0.8079 0.7825 1.6647 0.8083 1.6971 0.7987 1.7035 0.7956 3.6403 0.9989 1.0495 1.0069 1.8093 0.7678 0.7314 0.7930 0.7978 0.7915 1.6779 0.7948 1.7389 0.7841 0.8079 0.7825 1.6647 0.8083 1.6971 0.7987 1.7035 0.7956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8747 1.0131 0.8866 0.7631 0.6195 0.3684 0.1429 0.3569 0.7941 0.7960 0.7115 0.5991 0.6525 0.1915 0.7796 0.7764 0.1529 0.6466 0.1604 0.7224 0.7871 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 17 20 18 19 20 21 -0.008173468 -781.617584865070 -12.17324 11.83040 -0.34284 -0.18660 0.35701 0.17041 -6.32440 5.92944 -0.39496 0.55007 1.39816 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;;;;/rA:22nB4FFFO3HH2HHHO3HOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1523,.0061,.4462;.667,1.317,.5783;2.5258,-.0308,.4406;.6566,-.7785,1.5051;.6409,-.5289,-.8519;.9152,-1.4652,-.9992;-.3796,-.2234,-1.2943;.2146,2.9017,-2.327;-4.0319,.4737,.0579;-1.0587,-.226,2.2117;-1.4234,.2314,-1.7815;-2.1797,.1241,-1.132;1.6771,-2.9889,-.7893;1.3654,-3.2776,.0731;-1.2368,1.1956,-1.8683;2.5891,-2.7199,-.6439;-3.2354,-.0587,.0504;-2.7923,.0741,.9206;-.4515,2.7452,-1.6544;.0431,2.5221,-.8546;-1.8321,.3473,2.3055;-1.4536,1.2295,2.2763; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 678.4357527755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.860e-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 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;19;17;21;13/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;;;;/rA:22nB4FFFO3HH2HHHO3HOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;s7;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1523,.0061,.4462;.667,1.317,.5783;2.5258,-.0308,.4406;.6566,-.7785,1.5051;.6409,-.5289,-.8519;.9152,-1.4652,-.9992;-.3796,-.2234,-1.2943;.2146,2.9017,-2.327;-4.0319,.4737,.0579;-1.0587,-.226,2.2117;-1.4234,.2314,-1.7815;-2.1797,.1241,-1.132;1.6771,-2.9889,-.7893;1.3654,-3.2776,.0731;-1.2368,1.1956,-1.8683;2.5891,-2.7199,-.6439;-3.2354,-.0587,.0504;-2.7923,.0741,.9206;-.4515,2.7452,-1.6544;.0431,2.5221,-.8546;-1.8321,.3473,2.3055;-1.4536,1.2295,2.2763; -781.68554743 678.43575278 -1460.12130020 -2435.84002631 975.71872611 -1558.69783716 777.01228974 2.00601439 46.000042836958 46.000042836958 92.000085673917 -49.231700133376 -4.186381425755 -53.418081559130 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7545 -681.5777 -681.1867 -531.3742 -530.9673 -530.9458 -530.8690 -530.7042 -530.5553 -192.0994 -35.5328 -34.3329 -34.0846 -31.6341 -31.3706 -30.9432 -30.8623 -30.5015 -30.2308 -17.6611 -17.5083 -17.0892 -17.0406 -16.7995 -16.5809 -16.4241 -15.7849 -15.1089 -14.9777 -13.8375 -13.3114 -13.2017 -12.9033 -12.8442 -12.6553 -12.2548 -12.1458 -11.9825 -11.7051 -11.3495 -11.2642 -10.8292 -10.7061 -10.5247 -10.4669 -10.3164 2.6051 2.9196 3.4203 4.1344 5.0038 5.6105 5.8980 6.3643 6.9680 7.5451 8.3023 8.4898 8.9291 9.3653 10.1257 10.7292 11.9005 12.9890 14.1522 15.0419 20.6501 22.2716 22.4029 22.5684 22.9702 23.5168 23.9475 24.4129 25.0213 25.3603 25.7058 26.0188 26.3468 26.9093 27.0343 27.6253 27.9361 28.9338 29.4984 29.9842 30.4295 30.7405 30.9950 31.2900 31.3959 31.7350 32.0460 32.4706 32.5914 32.9725 33.5790 33.9339 34.1555 34.4206 34.4820 35.3330 35.6169 35.7391 36.4233 36.8950 37.1278 37.8799 38.2015 40.2517 40.4737 41.4322 41.8013 44.9390 45.9779 46.3322 46.9064 47.0989 47.2504 47.5482 47.5942 47.6768 47.8903 48.0758 48.2048 48.2568 48.3252 48.4292 48.7616 48.9287 49.0920 49.4112 49.6040 49.7905 50.2439 51.2927 52.3093 52.7426 53.1008 53.4153 53.6724 55.9718 57.1185 60.6576 64.2279 65.8052 66.2409 66.6675 67.5926 68.4094 69.2410 70.1485 71.0243 72.0706 72.6541 73.1115 74.2234 74.5720 76.6629 81.7134 82.8634 88.3674 88.9671 89.3376 270.6562 687.6005 688.3983 689.6280 693.1544 695.6698 698.7042 890.4210 891.6837 899.4572 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.718097 -0.408083 -0.362216 -0.404641 -0.815282 0.498828 0.522213 0.433923 0.428799 0.467960 -0.904018 0.483556 -0.811564 0.446215 0.466492 0.448935 -0.874665 0.464450 -0.844110 0.458052 -0.848675 0.435734 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2819 9.4081 9.3622 9.4046 8.8153 0.5012 0.4778 0.5661 0.5712 0.5320 8.9040 0.5164 8.8116 0.5538 0.5335 0.5511 8.8747 0.5356 8.8441 0.5419 8.8487 0.5643 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7181 -0.4081 -0.3622 -0.4046 -0.8153 0.4988 0.5222 0.4339 0.4288 0.4680 -0.9040 0.4836 -0.8116 0.4462 0.4665 0.4489 -0.8747 0.4644 -0.8441 0.4581 -0.8487 0.4357 3.6403 0.9989 1.0495 1.0069 1.8094 0.7678 0.7314 0.7930 0.7978 0.7915 1.6779 0.7947 1.7389 0.7841 0.8079 0.7825 1.6647 0.8082 1.6971 0.7987 1.7035 0.7956 3.6403 0.9989 1.0495 1.0069 1.8094 0.7678 0.7314 0.7930 0.7978 0.7915 1.6779 0.7947 1.7389 0.7841 0.8079 0.7825 1.6647 0.8082 1.6971 0.7987 1.7035 0.7956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8747 1.0131 0.8866 0.7632 0.6195 0.3684 0.1430 0.3569 0.7941 0.7960 0.7115 0.5991 0.6525 0.1915 0.7796 0.7764 0.1530 0.6466 0.1603 0.7223 0.7871 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 16 17 17 20 18 19 20 21 -0.008173468 -781.617574523516 -12.17324 11.83028 -0.34296 -0.18660 0.35715 0.17055 -6.32440 5.92938 -0.39503 0.55023 1.39857