Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2034,.6392,.4315;-.9438,.0433,1.4269;-.4706,1.9991,.3263;1.1658,.4442,.6482;-.589,-.0041,-.8864;-.6706,-1.0373,-.89;-.0424,.3151,-1.6865;.1056,3.1978,-1.1091;-1.1615,-2.3749,2.0454;1.7316,-1.0366,1.7719;.7819,.9387,-2.813;.6673,1.9084,-2.6695;-.7433,-2.5002,-.8651;-1.5696,-2.864,-1.1892;1.7178,.7601,-2.6932;-.6502,-2.7961,.0863;-.5569,-3.03,1.6854;.3278,-2.7103,1.9673;.3113,3.4483,-2.0195;-.4977,3.8256,-2.369;1.7671,-1.7795,2.3885;1.6832,-1.3807,3.2567; 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 671.2590791628 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 2.038e-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 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2034,.6392,.4315;-.9438,.0433,1.4269;-.4706,1.9991,.3263;1.1658,.4442,.6482;-.589,-.0041,-.8864;-.6706,-1.0373,-.89;-.0424,.3151,-1.6865;.1056,3.1978,-1.1091;-1.1615,-2.3749,2.0454;1.7316,-1.0366,1.7719;.7819,.9387,-2.813;.6673,1.9084,-2.6695;-.7433,-2.5002,-.8651;-1.5696,-2.864,-1.1892;1.7178,.7601,-2.6932;-.6502,-2.7961,.0863;-.5569,-3.03,1.6854;.3278,-2.7103,1.9673;.3113,3.4483,-2.0195;-.4977,3.8256,-2.369;1.7671,-1.7795,2.3885;1.6832,-1.3807,3.2567; -781.68949055 671.25907916 -1452.94856971 -2421.39528651 968.44671679 -1558.70772556 777.01823501 2.00601177 45.999973718775 45.999973718775 91.999947437549 -49.231881215493 -4.185414931954 -53.417296147448 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7581 -681.7422 -681.5887 -531.3678 -530.9735 -530.9573 -530.7967 -530.5996 -530.3910 -192.3581 -35.7467 -34.4651 -34.4109 -31.7239 -31.1581 -30.8828 -30.6935 -30.5599 -30.1411 -17.8498 -17.7495 -16.9686 -16.7502 -16.7318 -16.5083 -16.1967 -15.9599 -15.3749 -15.1152 -13.7942 -13.3769 -13.1162 -13.0014 -12.7325 -12.6313 -12.3896 -12.2879 -12.0117 -11.8046 -11.5555 -11.3250 -10.8593 -10.7172 -10.5720 -10.3235 -10.1489 2.7160 3.0303 3.6943 3.9542 4.6948 5.6124 6.1571 6.6678 7.4084 7.8714 8.1466 8.3945 8.8066 9.1300 10.0405 10.5545 11.1197 12.9277 14.1505 15.0200 21.6967 22.1943 22.2640 23.2313 23.3607 23.8040 24.4394 24.6009 24.9070 25.4144 25.8696 26.0253 26.6978 26.9059 27.0841 27.7306 27.9639 28.3751 29.6590 29.7338 30.1900 30.9561 31.1144 31.3251 31.6024 32.0063 32.1650 32.3775 32.7389 32.9987 33.3526 33.5595 33.7238 34.1652 34.5230 34.7748 35.1060 36.0059 36.4884 36.9411 37.3450 37.5441 38.1540 40.2285 40.4881 41.2182 41.9735 45.1648 45.8602 46.0703 47.2513 47.2877 47.5944 47.6826 47.7741 47.8538 48.0358 48.0626 48.1160 48.2184 48.4929 48.5570 48.6471 48.8026 49.0104 49.0250 49.3796 49.5500 50.4870 51.5753 52.1802 52.5614 52.8664 53.4773 53.8623 55.6573 56.3836 59.6959 65.9952 66.3522 66.7914 67.4426 67.9558 68.0496 68.9889 69.5116 69.9256 72.9815 73.3632 73.8927 74.3698 75.3807 76.3028 79.9806 82.2465 88.5334 88.9232 89.3289 270.3208 687.7878 688.5975 691.6449 693.6033 695.3158 698.1392 890.3879 891.5854 899.5165 -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 0.733967 -0.375497 -0.380727 -0.395515 -0.810942 0.516809 0.510951 0.464398 0.431646 0.462438 -0.861717 0.466353 -0.876565 0.434309 0.438922 0.475167 -0.866191 0.463261 -0.846008 0.433699 -0.846531 0.427772 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 4.2660 9.3755 9.3807 9.3955 8.8109 0.4832 0.4890 0.5356 0.5684 0.5376 8.8617 0.5336 8.8766 0.5657 0.5611 0.5248 8.8662 0.5367 8.8460 0.5663 8.8465 0.5722 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 0.7340 -0.3755 -0.3807 -0.3955 -0.8109 0.5168 0.5110 0.4644 0.4316 0.4624 -0.8617 0.4664 -0.8766 0.4343 0.4389 0.4752 -0.8662 0.4633 -0.8460 0.4337 -0.8465 0.4278 3.6142 1.0320 1.0342 1.0188 1.8210 0.7553 0.7621 0.7931 0.8030 0.7965 1.6996 0.8057 1.6784 0.7933 0.7893 0.8006 1.6897 0.8083 1.6971 0.7931 1.6920 0.7978 3.6142 1.0320 1.0342 1.0188 1.8210 0.7553 0.7621 0.7931 0.8030 0.7965 1.6996 0.8057 1.6784 0.7933 0.7893 0.8006 1.6897 0.8083 1.6971 0.7931 1.6920 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9748 0.9242 0.9015 0.7255 0.5052 0.5366 0.2433 0.2181 0.7153 0.7840 0.7147 0.6464 0.7877 0.1588 0.7904 0.6045 0.1941 0.6666 0.1429 0.7940 0.7988 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 18 12 13 12 15 15 16 16 17 17 20 18 19 20 21 -0.008042140 -781.620958838586 1.48226 -1.91532 -0.43306 -6.90172 7.17957 0.27785 -6.14625 5.61616 -0.53009 0.73874 1.87772 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.203,.639,.4326;-.9432,.0434,1.4278;-.4721,1.9988,.3256;1.1667,.4462,.6513;-.587,-.005,-.8854;-.6687,-1.0381,-.8903;-.0411,.3152,-1.6854;.1046,3.1975,-1.1114;-1.1609,-2.3732,2.0442;1.7322,-1.0353,1.7746;.7823,.9386,-2.8124;.6679,1.9081,-2.668;-.7444,-2.5007,-.8665;-1.5729,-2.8619,-1.1884;1.7186,.7602,-2.6941;-.6505,-2.7964,.0846;-.5573,-3.029,1.6845;.3277,-2.7109,1.9682;.3104,3.4507,-2.0217;-.5008,3.8255,-2.3716;1.7676,-1.781,2.388;1.6842,-1.3852,3.2579; 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 671.1391062953 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 2.039e-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 0.008 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:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.203,.639,.4326;-.9432,.0434,1.4278;-.4721,1.9988,.3256;1.1667,.4462,.6513;-.587,-.005,-.8854;-.6687,-1.0381,-.8903;-.0411,.3152,-1.6854;.1046,3.1975,-1.1114;-1.1609,-2.3732,2.0442;1.7322,-1.0353,1.7746;.7823,.9386,-2.8124;.6679,1.9081,-2.668;-.7444,-2.5007,-.8665;-1.5729,-2.8619,-1.1884;1.7186,.7602,-2.6941;-.6505,-2.7964,.0846;-.5573,-3.029,1.6845;.3277,-2.7109,1.9682;.3104,3.4507,-2.0217;-.5008,3.8255,-2.3716;1.7676,-1.781,2.388;1.6842,-1.3852,3.2579; -781.68946904 671.13910630 -1452.82857534 -2421.15464481 968.32606948 -1558.70239175 777.01292271 2.00601862 45.999974611844 45.999974611844 91.999949223687 -49.231172712978 -4.185328576536 -53.416501289515 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 -681.7576 -681.7412 -681.5932 -531.3671 -530.9689 -530.9637 -530.8029 -530.6027 -530.3882 -192.3607 -35.7453 -34.4630 -34.4119 -31.7268 -31.1520 -30.8813 -30.6924 -30.5610 -30.1412 -17.8528 -17.7517 -16.9639 -16.7442 -16.7316 -16.5044 -16.1957 -15.9593 -15.3729 -15.1156 -13.7938 -13.3730 -13.1162 -13.0019 -12.7324 -12.6339 -12.3908 -12.2876 -12.0145 -11.8056 -11.5558 -11.3271 -10.8599 -10.7160 -10.5749 -10.3248 -10.1474 2.7121 3.0266 3.6908 3.9488 4.6967 5.6042 6.1526 6.6673 7.4052 7.8677 8.1458 8.3926 8.8030 9.1292 10.0397 10.5499 11.1185 12.9219 14.1496 15.0202 21.6925 22.1897 22.2644 23.2318 23.3574 23.8018 24.4406 24.6082 24.9052 25.4132 25.8665 26.0172 26.6947 26.9047 27.0863 27.7338 27.9656 28.3767 29.6578 29.7360 30.1888 30.9567 31.1115 31.3234 31.5987 32.0045 32.1628 32.3770 32.7325 32.9972 33.3494 33.5531 33.7197 34.1626 34.5192 34.7764 35.1059 35.9953 36.4855 36.9388 37.3425 37.5446 38.1656 40.2230 40.4908 41.2238 41.9763 45.1523 45.8594 46.0714 47.2518 47.2854 47.5962 47.6837 47.7709 47.8530 48.0378 48.0611 48.1166 48.2168 48.4930 48.5468 48.6475 48.7979 49.0061 49.0241 49.3799 49.5481 50.4832 51.5768 52.1850 52.5567 52.8670 53.4691 53.8586 55.6612 56.3746 59.6930 65.9689 66.3494 66.7897 67.4199 67.9558 68.0522 68.9804 69.5041 69.9192 72.9513 73.3428 73.8692 74.3724 75.3789 76.3044 79.9945 82.2412 88.5157 88.9222 89.3273 270.3112 687.7829 688.5949 691.6431 693.6082 695.3088 698.1398 890.3779 891.5821 899.5056 -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 0.734295 -0.375100 -0.381054 -0.395829 -0.811003 0.516797 0.510991 0.464186 0.431633 0.462437 -0.861696 0.466183 -0.876412 0.434321 0.438978 0.475218 -0.866328 0.463228 -0.845638 0.433566 -0.846445 0.427671 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 4.2657 9.3751 9.3811 9.3958 8.8110 0.4832 0.4890 0.5358 0.5684 0.5376 8.8617 0.5338 8.8764 0.5657 0.5610 0.5248 8.8663 0.5368 8.8456 0.5664 8.8464 0.5723 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 0.7343 -0.3751 -0.3811 -0.3958 -0.8110 0.5168 0.5110 0.4642 0.4316 0.4624 -0.8617 0.4662 -0.8764 0.4343 0.4390 0.4752 -0.8663 0.4632 -0.8456 0.4336 -0.8464 0.4277 3.6138 1.0326 1.0336 1.0184 1.8208 0.7553 0.7620 0.7932 0.8030 0.7965 1.6996 0.8059 1.6787 0.7933 0.7893 0.8005 1.6895 0.8083 1.6974 0.7933 1.6920 0.7979 3.6138 1.0326 1.0336 1.0184 1.8208 0.7553 0.7620 0.7932 0.8030 0.7965 1.6996 0.8059 1.6787 0.7933 0.7893 0.8005 1.6895 0.8083 1.6974 0.7933 1.6920 0.7979 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9753 0.9237 0.9011 0.7255 0.5051 0.5365 0.2434 0.2181 0.7155 0.7839 0.7146 0.6465 0.7876 0.1590 0.7904 0.6047 0.1939 0.6666 0.1429 0.7942 0.7989 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 18 12 13 12 15 15 16 16 17 17 20 18 19 20 21 -0.008039975 -781.620960524283 1.48039 -1.91376 -0.43337 -6.90640 7.17915 0.27275 -6.15167 5.62452 -0.52715 0.73491 1.86800 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.203,.639,.4326;-.9432,.0434,1.4278;-.4721,1.9988,.3256;1.1667,.4462,.6513;-.587,-.005,-.8854;-.6687,-1.0381,-.8903;-.0411,.3152,-1.6854;.1046,3.1975,-1.1114;-1.1609,-2.3732,2.0442;1.7322,-1.0353,1.7746;.7823,.9386,-2.8124;.6679,1.9081,-2.668;-.7444,-2.5007,-.8665;-1.5729,-2.8619,-1.1884;1.7186,.7602,-2.6941;-.6505,-2.7964,.0846;-.5573,-3.029,1.6845;.3277,-2.7109,1.9682;.3104,3.4507,-2.0217;-.5008,3.8255,-2.3716;1.7676,-1.781,2.388;1.6842,-1.3852,3.2579; 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 671.1391062953 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 2.039e-02 Time for diagonalization 0.008 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 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.203,.639,.4326;-.9432,.0434,1.4278;-.4721,1.9988,.3256;1.1667,.4462,.6513;-.587,-.005,-.8854;-.6687,-1.0381,-.8903;-.0411,.3152,-1.6854;.1046,3.1975,-1.1114;-1.1609,-2.3732,2.0442;1.7322,-1.0353,1.7746;.7823,.9386,-2.8124;.6679,1.9081,-2.668;-.7444,-2.5007,-.8665;-1.5729,-2.8619,-1.1884;1.7186,.7602,-2.6941;-.6505,-2.7964,.0846;-.5573,-3.029,1.6845;.3277,-2.7109,1.9682;.3104,3.4507,-2.0217;-.5008,3.8255,-2.3716;1.7676,-1.781,2.388;1.6842,-1.3852,3.2579; -781.68947948 671.13910630 -1452.82858577 -2421.15523579 968.32665002 -1558.70305945 777.01357997 2.00601778 45.999974611965 45.999974611965 91.999949223931 -49.231191826249 -4.185329368180 -53.416521194429 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 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