Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1392,.5646,.2564;-.0338,.996,.8826;1.7488,1.5904,-.4201;1.9817,-.0292,1.1909;.7719,-.5098,-.7696;.4233,-1.3298,-.3397;.0087,-.1954,-1.4619;.014,2.9667,-1.6193;-3.3955,-1.8882,-1.1297;-.3882,-.7447,3.042;-1.0884,.1884,-2.2108;-1.8517,-.2333,-1.7583;-.524,-2.4912,.5269;-.2558,-3.4104,.4618;-1.166,1.1594,-2.0756;-.3269,-2.2,1.4564;-2.8305,-1.2509,-.6904;-2.1801,-1.7671,-.1897;-.9251,2.8118,-1.479;-.9889,2.6746,-.5288;.1957,-1.4864,2.8619;1.0124,-1.0638,2.5609; 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 687.6394147984 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 2.031e-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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1392,.5646,.2564;-.0338,.996,.8826;1.7488,1.5904,-.4201;1.9817,-.0292,1.1909;.7719,-.5098,-.7696;.4233,-1.3298,-.3397;.0087,-.1954,-1.4619;.014,2.9667,-1.6193;-3.3955,-1.8882,-1.1297;-.3882,-.7447,3.042;-1.0884,.1884,-2.2108;-1.8517,-.2333,-1.7583;-.524,-2.4912,.5269;-.2558,-3.4104,.4618;-1.166,1.1594,-2.0756;-.3269,-2.2,1.4564;-2.8305,-1.2509,-.6904;-2.1801,-1.7671,-.1897;-.9251,2.8118,-1.479;-.9889,2.6746,-.5288;.1957,-1.4864,2.8619;1.0124,-1.0638,2.5609; -781.69118097 687.63941480 -1469.33059577 -2453.91958177 984.58898600 -1558.67600232 776.98482135 2.00605721 45.999991414894 45.999991414894 91.999982829788 -49.224290381641 -4.185353158422 -53.409643540063 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 -681.7027 -681.6136 -681.4425 -531.4394 -531.4163 -531.1630 -530.8435 -530.7682 -530.6216 -192.2502 -35.6444 -34.3826 -34.2774 -31.7846 -31.4316 -30.9729 -30.9388 -30.7852 -30.3072 -17.6790 -17.5453 -17.2367 -16.9002 -16.8044 -16.5774 -16.4303 -15.9463 -15.2511 -14.9914 -14.0782 -13.5326 -13.2564 -12.9904 -12.8948 -12.5702 -12.5059 -12.2822 -11.8895 -11.8562 -11.4779 -11.4505 -11.1909 -10.8792 -10.6817 -10.5280 -10.2863 2.2344 3.3157 3.4393 3.8830 5.3608 5.6195 5.8487 6.7230 6.8358 7.5675 8.2543 8.4414 8.7712 8.8873 9.1094 10.3538 10.9134 13.1673 14.2717 15.1251 21.9121 22.0769 22.3692 22.7854 23.2044 23.7407 24.0369 24.3895 25.0006 25.6369 25.9542 26.2746 26.5102 26.8680 27.4614 27.8626 28.4435 28.6874 29.7407 29.9925 30.1687 30.3650 30.6604 30.9592 31.2860 31.9136 32.1928 32.3425 32.7192 33.2211 33.7650 33.9215 34.1355 34.3675 34.5729 35.1829 35.5257 36.5739 36.7121 37.0384 37.2052 37.4670 38.4022 39.1354 40.0866 40.9309 41.5596 45.0771 45.7143 45.9321 46.5531 46.9904 47.1620 47.4346 47.4629 47.6546 47.8717 47.9571 47.9660 48.2328 48.2533 48.2801 48.5309 48.5620 48.8385 48.9585 49.0442 49.5093 50.9417 51.3274 51.9188 52.7417 53.1973 53.6417 54.2466 56.9238 57.5750 59.4007 65.0522 65.5581 66.5286 67.0398 68.1033 68.5418 68.8406 69.4530 70.4979 72.3156 72.4336 72.6102 72.9671 74.3980 74.6051 79.3757 82.3346 88.3786 89.0996 89.4858 270.1054 686.7332 688.5777 690.4394 693.3938 694.4417 698.0172 890.7319 892.2330 900.2169 -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 0.722849 -0.405808 -0.362772 -0.386199 -0.794963 0.489913 0.512507 0.446941 0.426751 0.444423 -0.900469 0.461728 -0.882896 0.440771 0.465788 0.473599 -0.850676 0.450020 -0.826240 0.448032 -0.841565 0.468267 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 4.2772 9.4058 9.3628 9.3862 8.7950 0.5101 0.4875 0.5531 0.5732 0.5556 8.9005 0.5383 8.8829 0.5592 0.5342 0.5264 8.8507 0.5500 8.8262 0.5520 8.8416 0.5317 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 0.7228 -0.4058 -0.3628 -0.3862 -0.7950 0.4899 0.5125 0.4469 0.4268 0.4444 -0.9005 0.4617 -0.8829 0.4408 0.4658 0.4736 -0.8507 0.4500 -0.8262 0.4480 -0.8416 0.4683 3.6361 0.9970 1.0515 1.0296 1.8444 0.7819 0.7526 0.7896 0.7987 0.7874 1.6790 0.8102 1.6915 0.7885 0.8078 0.8001 1.6779 0.8103 1.7252 0.7924 1.7223 0.7898 3.6361 0.9970 1.0515 1.0296 1.8444 0.7819 0.7526 0.7896 0.7987 0.7874 1.6790 0.8102 1.6915 0.7885 0.8078 0.8001 1.6779 0.8103 1.7252 0.7924 1.7223 0.7898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9219 0.9968 0.9169 0.7044 0.6209 0.4608 0.1534 0.2896 0.7724 0.7990 0.7817 0.6652 0.6586 0.1420 0.7857 0.6182 0.1476 0.1800 0.7136 0.7646 0.7144 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 15 20 16 17 18 19 20 21 -0.008676344 -781.620596461143 -13.01615 11.76312 -1.25303 -8.70881 7.03480 -1.67400 -3.43186 3.72856 0.29670 2.11197 5.36820 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1401,.5647,.2562;-.0326,.9968,.8832;1.7495,1.5903,-.4208;1.9824,-.0292,1.1906;.7725,-.5095,-.7694;.4232,-1.3292,-.3395;.0095,-.1954,-1.4618;.0126,2.9666,-1.6207;-3.3957,-1.8904,-1.1298;-.389,-.7481,3.0469;-1.0878,.1877,-2.2105;-1.8514,-.231,-1.7558;-.5246,-2.4909,.5255;-.2556,-3.4102,.4628;-1.1639,1.1593,-2.0781;-.3307,-2.1976,1.4553;-2.8309,-1.2524,-.6912;-2.1811,-1.7676,-.1887;-.9263,2.812,-1.4784;-.9877,2.6745,-.5279;.197,-1.4876,2.861;1.0113,-1.0612,2.558; 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 687.5977261867 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 2.030e-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 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1401,.5647,.2562;-.0326,.9968,.8832;1.7495,1.5903,-.4208;1.9824,-.0292,1.1906;.7725,-.5095,-.7694;.4232,-1.3292,-.3395;.0095,-.1954,-1.4618;.0126,2.9666,-1.6207;-3.3957,-1.8904,-1.1298;-.389,-.7481,3.0469;-1.0878,.1877,-2.2105;-1.8514,-.231,-1.7558;-.5246,-2.4909,.5255;-.2556,-3.4102,.4628;-1.1639,1.1593,-2.0781;-.3307,-2.1976,1.4553;-2.8309,-1.2524,-.6912;-2.1811,-1.7676,-.1887;-.9263,2.812,-1.4784;-.9877,2.6745,-.5279;.197,-1.4876,2.861;1.0113,-1.0612,2.558; -781.69119308 687.59772619 -1469.28891927 -2453.83728446 984.54836519 -1558.67398143 776.98278836 2.00605986 45.999991591776 45.999991591776 91.999983183552 -49.224018906090 -4.185332516985 -53.409351423074 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 -681.7054 -681.6110 -681.4427 -531.4406 -531.4179 -531.1683 -530.8390 -530.7685 -530.6234 -192.2501 -35.6448 -34.3846 -34.2752 -31.7867 -31.4299 -30.9696 -30.9361 -30.7826 -30.3085 -17.6817 -17.5477 -17.2361 -16.8985 -16.8027 -16.5755 -16.4273 -15.9477 -15.2504 -14.9921 -14.0779 -13.5327 -13.2552 -12.9891 -12.8941 -12.5707 -12.5065 -12.2821 -11.8894 -11.8572 -11.4782 -11.4507 -11.1920 -10.8790 -10.6789 -10.5282 -10.2864 2.2335 3.3135 3.4371 3.8803 5.3621 5.6178 5.8482 6.7225 6.8384 7.5684 8.2481 8.4373 8.7774 8.8834 9.1082 10.3550 10.9182 13.1626 14.2765 15.1241 21.9070 22.0791 22.3682 22.7823 23.2029 23.7428 24.0371 24.3915 24.9990 25.6345 25.9474 26.2728 26.5108 26.8693 27.4620 27.8571 28.4408 28.6796 29.7427 29.9929 30.1649 30.3683 30.6652 30.9621 31.2909 31.9162 32.1945 32.3401 32.7190 33.2172 33.7537 33.9207 34.1326 34.3678 34.5732 35.1765 35.5168 36.5731 36.7100 37.0312 37.2016 37.4669 38.4007 39.1375 40.0836 40.9330 41.5663 45.0771 45.7178 45.9310 46.5552 46.9913 47.1630 47.4322 47.4630 47.6507 47.8779 47.9569 47.9657 48.2349 48.2534 48.2778 48.5384 48.5637 48.8367 48.9580 49.0457 49.5089 50.9451 51.3341 51.9240 52.7385 53.1963 53.6396 54.2459 56.9222 57.5698 59.4100 65.0496 65.5701 66.5294 67.0405 68.1014 68.5335 68.8184 69.4471 70.4889 72.3216 72.4308 72.6050 72.9644 74.3832 74.5865 79.3848 82.3412 88.3703 89.1000 89.4911 270.1071 686.7324 688.5796 690.4373 693.3927 694.4359 698.0145 890.7310 892.2316 900.2133 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 0.722797 -0.406093 -0.362798 -0.385991 -0.794787 0.490039 0.512560 0.446824 0.426778 0.444243 -0.900391 0.461884 -0.882901 0.440901 0.465690 0.473537 -0.850864 0.449998 -0.826250 0.448075 -0.841742 0.468491 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 4.2772 9.4061 9.3628 9.3860 8.7948 0.5100 0.4874 0.5532 0.5732 0.5558 8.9004 0.5381 8.8829 0.5591 0.5343 0.5265 8.8509 0.5500 8.8263 0.5519 8.8417 0.5315 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 0.7228 -0.4061 -0.3628 -0.3860 -0.7948 0.4900 0.5126 0.4468 0.4268 0.4442 -0.9004 0.4619 -0.8829 0.4409 0.4657 0.4735 -0.8509 0.4500 -0.8263 0.4481 -0.8417 0.4685 3.6361 0.9966 1.0514 1.0299 1.8447 0.7818 0.7525 0.7896 0.7987 0.7875 1.6792 0.8100 1.6916 0.7884 0.8079 0.8001 1.6775 0.8103 1.7252 0.7924 1.7221 0.7897 3.6361 0.9966 1.0514 1.0299 1.8447 0.7818 0.7525 0.7896 0.7987 0.7875 1.6792 0.8100 1.6916 0.7884 0.8079 0.8001 1.6775 0.8103 1.7252 0.7924 1.7221 0.7897 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9215 0.9968 0.9168 0.7048 0.6208 0.4609 0.1535 0.2895 0.7725 0.7990 0.7820 0.6652 0.6588 0.1417 0.7856 0.6182 0.1475 0.1800 0.7135 0.7645 0.7139 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 15 20 16 17 18 19 20 21 -0.008675421 -781.620600789437 -13.02537 11.77061 -1.25477 -8.70677 7.03609 -1.67068 -3.42702 3.72783 0.30081 2.11094 5.36559 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1401,.5647,.2562;-.0326,.9968,.8832;1.7495,1.5903,-.4208;1.9824,-.0292,1.1906;.7725,-.5095,-.7694;.4232,-1.3292,-.3395;.0095,-.1954,-1.4618;.0126,2.9666,-1.6207;-3.3957,-1.8904,-1.1298;-.389,-.7481,3.0469;-1.0878,.1877,-2.2105;-1.8514,-.231,-1.7558;-.5246,-2.4909,.5255;-.2556,-3.4102,.4628;-1.1639,1.1593,-2.0781;-.3307,-2.1976,1.4553;-2.8309,-1.2524,-.6912;-2.1811,-1.7676,-.1887;-.9263,2.812,-1.4784;-.9877,2.6745,-.5279;.197,-1.4876,2.861;1.0113,-1.0612,2.558; 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 687.5977261867 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 2.030e-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 0.008 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.1401,.5647,.2562;-.0326,.9968,.8832;1.7495,1.5903,-.4208;1.9824,-.0292,1.1906;.7725,-.5095,-.7694;.4232,-1.3292,-.3395;.0095,-.1954,-1.4618;.0126,2.9666,-1.6207;-3.3957,-1.8904,-1.1298;-.389,-.7481,3.0469;-1.0878,.1877,-2.2105;-1.8514,-.231,-1.7558;-.5246,-2.4909,.5255;-.2556,-3.4102,.4628;-1.1639,1.1593,-2.0781;-.3307,-2.1976,1.4553;-2.8309,-1.2524,-.6912;-2.1811,-1.7676,-.1887;-.9263,2.812,-1.4784;-.9877,2.6745,-.5279;.197,-1.4876,2.861;1.0113,-1.0612,2.558; -781.69118334 687.59772619 -1469.28890953 -2453.83685352 984.54794400 -1558.67338051 776.98219717 2.00606061 45.999991591305 45.999991591305 91.999983182609 -49.224001386023 -4.185331843324 -53.409333229346 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 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89.0997 89.4908 270.1066 686.7336 688.5812 690.4381 693.3936 694.4360 698.0137 890.7311 892.2312 900.2133 -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 0.722788 -0.406082 -0.362794 -0.385997 -0.794810 0.490047 0.512565 0.446814 0.426780 0.444217 -0.900389 0.461887 -0.882894 0.440898 0.465686 0.473527 -0.850868 0.449997 -0.826227 0.448066 -0.841686 0.468473 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 4.2772 9.4061 9.3628 9.3860 8.7948 0.5100 0.4874 0.5532 0.5732 0.5558 8.9004 0.5381 8.8829 0.5591 0.5343 0.5265 8.8509 0.5500 8.8262 0.5519 8.8417 0.5315 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 0.7228 -0.4061 -0.3628 -0.3860 -0.7948 0.4900 0.5126 0.4468 0.4268 0.4442 -0.9004 0.4619 -0.8829 0.4409 0.4657 0.4735 -0.8509 0.4500 -0.8262 0.4481 -0.8417 0.4685 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