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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6534,.562,.0728;-.7677,1.4408,.7103;-2.9504,.7272,.5581;-1.6476,.847,-1.314;-1.1872,-.8124,.3171;-1.9288,-1.4119,.2299;-.1255,-1.4444,1.7638;1.8287,-1.5933,-.5133;2.2404,-1.0794,1.5425;1.0891,.6467,-2.4479;1.1783,-.2865,-2.1768;2.0964,1.6181,-.0306;1.2317,1.7139,.3843;.1678,.8473,-2.2438;1.8668,1.3781,-.951;1.1189,-1.8575,-1.1322;.3058,-1.5365,-.7113;.4992,-2.0181,2.2406;.6969,-2.7002,1.5958;2.8699,-.8819,.8367;2.6952,.0521,.5933; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.5165461349 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 2.133e-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 0.010 sec Total time needed 0.018 sec -1 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6534,.562,.0728;-.7677,1.4408,.7103;-2.9504,.7272,.5581;-1.6476,.847,-1.314;-1.1872,-.8124,.3171;-1.9288,-1.4119,.2299;-.1255,-1.4444,1.7638;1.8287,-1.5933,-.5133;2.2404,-1.0794,1.5425;1.0891,.6467,-2.4479;1.1783,-.2865,-2.1768;2.0964,1.6181,-.0306;1.2317,1.7139,.3843;.1678,.8473,-2.2438;1.8668,1.3781,-.951;1.1189,-1.8575,-1.1322;.3058,-1.5365,-.7113;.4992,-2.0181,2.2406;.6969,-2.7002,1.5958;2.8699,-.8819,.8367;2.6952,.0521,.5933; -781.18151471 662.51654613 -1443.69806085 -2417.82759109 974.12953024 -1557.76462829 776.58311358 2.00592133 46.000019675799 46.000019675799 92.000039351598 -49.182072495883 -4.179559055209 -53.361631551092 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 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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 -677.6662 -677.5731 -677.4313 -526.8539 -526.6863 -526.3683 -526.3324 -526.2721 -526.2216 -188.0471 -31.5257 -30.2919 -30.1613 -26.9561 -26.6571 -26.3953 -26.2602 -26.2073 -25.8551 -13.4206 -12.6659 -12.3274 -12.1404 -12.1239 -12.0542 -11.8399 -11.1640 -11.0791 -9.7892 -9.0808 -8.9144 -8.8618 -8.7706 -8.5365 -8.5152 -8.3101 -8.0165 -7.8478 -7.4345 -7.1900 -6.7127 -6.3643 -6.3084 -6.2142 -6.1091 -5.9622 6.1116 7.6078 7.6465 8.7713 9.4720 10.1309 10.2507 11.0176 11.3064 11.6816 12.2510 12.4810 12.7316 12.9085 14.6775 16.0797 16.9125 17.9442 18.9372 26.0989 26.4596 27.0894 27.6964 28.1161 28.3757 28.9179 29.2924 29.5586 29.9972 30.1839 30.2277 31.0088 31.2912 31.9270 32.2149 32.3330 32.9573 33.9172 34.3192 34.6563 34.7522 34.9489 35.3789 35.6595 36.1556 36.4502 36.5515 36.9293 37.1145 37.4872 37.9554 38.4231 38.7615 39.0192 39.2038 39.8346 40.4974 41.2052 41.4236 42.1976 42.7258 43.3875 43.8122 45.8517 46.8071 49.0456 49.6904 50.2328 50.9986 51.4386 51.8185 51.8810 51.9919 52.1432 52.2960 52.4984 52.5879 52.6451 52.7457 52.9502 53.0781 53.1563 53.1953 53.3101 53.6579 54.0487 54.1770 54.8118 55.5373 56.0133 56.9376 58.3188 58.3650 58.5340 59.1877 60.5093 65.7648 69.3614 69.9113 70.5279 71.1226 71.8921 72.2405 72.8005 73.4174 74.9470 76.0232 77.0489 77.3983 77.8498 78.2739 78.5057 87.5972 91.5540 92.5462 93.1374 274.6029 691.9347 693.9088 696.1910 696.8165 698.1972 699.4760 894.0293 894.7714 902.6533 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710476 -0.403702 -0.401209 -0.416201 -0.753205 0.421324 0.452656 0.426577 0.415502 -0.894049 0.432967 -0.897475 0.436996 0.439977 0.437854 -0.912941 0.430752 -0.867405 0.402171 -0.901919 0.440854 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2895 9.4037 9.4012 9.4162 8.7532 0.5787 0.5473 0.5734 0.5845 8.8940 0.5670 8.8975 0.5630 0.5600 0.5621 8.9129 0.5692 8.8674 0.5978 8.9019 0.5591 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7105 -0.4037 -0.4012 -0.4162 -0.7532 0.4213 0.4527 0.4266 0.4155 -0.8940 0.4330 -0.8975 0.4370 0.4400 0.4379 -0.9129 0.4308 -0.8674 0.4022 -0.9019 0.4409 3.6488 1.0027 0.9990 0.9888 1.8798 0.7984 0.8132 0.8489 0.8409 1.6428 0.8374 1.6405 0.8172 0.8162 0.8346 1.6154 0.8331 1.6388 0.8248 1.6264 0.8335 3.6488 1.0027 0.9990 0.9888 1.8798 0.7984 0.8132 0.8489 0.8409 1.6428 0.8374 1.6405 0.8172 0.8162 0.8346 1.6154 0.8331 1.6388 0.8248 1.6264 0.8335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8985 0.9625 0.8818 0.8435 0.7885 0.1031 0.1007 0.7074 0.6939 0.1526 0.7493 0.7019 0.7433 0.1462 0.1369 0.7495 0.6905 0.1529 0.7221 0.8095 0.6805 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008397725 -781.113099064943 16.07434 -16.96429 -0.88995 -9.12486 8.30897 -0.81589 -0.31418 0.47174 0.15756 1.21759 3.09486 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.654,.5634,.0719;-.7674,1.4436,.7069;-2.9496,.7265,.5621;-1.6531,.8471,-1.315;-1.1853,-.8103,.3158;-1.9261,-1.4124,.2271;-.1257,-1.4445,1.7647;1.8278,-1.6013,-.5091;2.24,-1.0808,1.5428;1.0885,.6494,-2.4488;1.1788,-.2843,-2.1799;2.0967,1.6181,-.0298;1.2311,1.7114,.3841;.1666,.8481,-2.2446;1.8684,1.377,-.9502;1.12,-1.8538,-1.1352;.3061,-1.5394,-.7111;.4997,-2.0172,2.2423;.6996,-2.7001,1.5982;2.8687,-.882,.8364;2.6938,.0525,.5957; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.4235213837 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 2.134e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.654,.5634,.0719;-.7674,1.4436,.7069;-2.9496,.7265,.5621;-1.6531,.8471,-1.315;-1.1853,-.8103,.3158;-1.9261,-1.4124,.2271;-.1257,-1.4445,1.7647;1.8278,-1.6013,-.5091;2.24,-1.0808,1.5428;1.0885,.6494,-2.4488;1.1788,-.2843,-2.1799;2.0967,1.6181,-.0298;1.2311,1.7114,.3841;.1666,.8481,-2.2446;1.8684,1.377,-.9502;1.12,-1.8538,-1.1352;.3061,-1.5394,-.7111;.4997,-2.0172,2.2423;.6996,-2.7001,1.5982;2.8687,-.882,.8364;2.6938,.0525,.5957; -781.18146996 662.42352138 -1443.60499134 -2417.65004417 974.04505283 -1557.75901334 776.57754338 2.00592848 46.000022666834 46.000022666834 92.000045333668 -49.181439364428 -4.179489060566 -53.360928424995 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -677.6631 -677.5697 -677.4275 -526.8659 -526.6796 -526.3581 -526.3248 -526.2748 -526.2206 -188.0454 -31.5199 -30.2872 -30.1580 -26.9598 -26.6511 -26.3874 -26.2546 -26.2014 -25.8519 -13.4147 -12.6742 -12.3182 -12.1364 -12.1216 -12.0470 -11.8337 -11.1596 -11.0740 -9.7856 -9.0769 -8.9124 -8.8565 -8.7699 -8.5389 -8.5088 -8.3102 -8.0141 -7.8432 -7.4315 -7.1856 -6.7202 -6.3598 -6.3049 -6.2078 -6.1084 -5.9553 6.1012 7.5949 7.6465 8.7730 9.4772 10.1283 10.2456 11.0146 11.3129 11.6853 12.2536 12.4857 12.7343 12.9089 14.6727 16.0816 16.9160 17.9428 18.9354 26.0968 26.4601 27.0922 27.6993 28.1225 28.3690 28.9161 29.2926 29.5468 29.9931 30.1771 30.2280 31.0075 31.2941 31.9316 32.2223 32.3233 32.9684 33.9260 34.3031 34.6534 34.7530 34.9591 35.3849 35.6661 36.1465 36.4410 36.5557 36.9326 37.1183 37.4757 37.9536 38.4175 38.7665 39.0189 39.2061 39.8259 40.4970 41.2043 41.4251 42.2061 42.7381 43.3865 43.7979 45.8434 46.8241 49.0539 49.6886 50.2248 50.9932 51.4410 51.8221 51.8892 51.9941 52.1361 52.2974 52.5004 52.5872 52.6528 52.7475 52.9382 53.0582 53.1533 53.1918 53.3132 53.6628 54.0655 54.1824 54.8181 55.5491 56.0078 56.9434 58.3206 58.3597 58.5390 59.1957 60.5037 65.7648 69.3543 69.9030 70.5173 71.1196 71.9041 72.2326 72.7690 73.4269 74.9494 76.0165 77.0183 77.3899 77.8508 78.3140 78.4739 87.6076 91.5653 92.5460 93.1227 274.6032 691.9335 693.9031 696.1893 696.8137 698.2055 699.4831 894.0273 894.7712 902.6544 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710834 -0.403963 -0.401324 -0.416131 -0.752749 0.420938 0.452623 0.426631 0.415326 -0.894123 0.433522 -0.897525 0.437015 0.439828 0.437924 -0.913133 0.430495 -0.867001 0.401898 -0.902030 0.440946 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2892 9.4040 9.4013 9.4161 8.7527 0.5791 0.5474 0.5734 0.5847 8.8941 0.5665 8.8975 0.5630 0.5602 0.5621 8.9131 0.5695 8.8670 0.5981 8.9020 0.5591 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7108 -0.4040 -0.4013 -0.4161 -0.7527 0.4209 0.4526 0.4266 0.4153 -0.8941 0.4335 -0.8975 0.4370 0.4398 0.4379 -0.9131 0.4305 -0.8670 0.4019 -0.9020 0.4409 3.6483 1.0025 0.9988 0.9889 1.8803 0.7987 0.8133 0.8488 0.8410 1.6427 0.8368 1.6406 0.8173 0.8162 0.8345 1.6150 0.8334 1.6391 0.8249 1.6262 0.8335 3.6483 1.0025 0.9988 0.9889 1.8803 0.7987 0.8133 0.8488 0.8410 1.6427 0.8368 1.6406 0.8173 0.8162 0.8345 1.6150 0.8334 1.6391 0.8249 1.6262 0.8335 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8978 0.9624 0.8823 0.8434 0.7888 0.1032 0.1010 0.7073 0.6940 0.1525 0.7493 0.7018 0.7437 0.1460 0.1365 0.7493 0.6906 0.1532 0.7223 0.8098 0.6803 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008394739 -781.113085592079 16.08427 -16.97125 -0.88698 -9.14764 8.31293 -0.83471 -0.30666 0.46944 0.16279 1.22881 3.12338 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.655,.5648,.0707;-.7659,1.4477,.7;-2.9476,.7258,.5702;-1.6638,.8464,-1.3164;-1.1821,-.8076,.314;-1.9211,-1.4137,.2218;-.1244,-1.4437,1.7657;1.8302,-1.5974,-.5137;2.236,-1.0802,1.5464;1.0875,.6502,-2.4506;1.1784,-.2828,-2.1795;2.0967,1.615,-.0277;1.23,1.7075,.3842;.1658,.8494,-2.2456;1.8697,1.3762,-.9489;1.1212,-1.857,-1.1354;.3089,-1.5348,-.7145;.5,-2.0161,2.2453;.7019,-2.7014,1.6033;2.8655,-.8857,.8395;2.6927,.0483,.5953; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.2543518897 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 2.134e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec -1 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.655,.5648,.0707;-.7659,1.4477,.7;-2.9476,.7258,.5702;-1.6638,.8464,-1.3164;-1.1821,-.8076,.314;-1.9211,-1.4137,.2218;-.1244,-1.4437,1.7657;1.8302,-1.5974,-.5137;2.236,-1.0802,1.5464;1.0875,.6502,-2.4506;1.1784,-.2828,-2.1795;2.0967,1.615,-.0277;1.23,1.7075,.3842;.1658,.8494,-2.2456;1.8697,1.3762,-.9489;1.1212,-1.857,-1.1354;.3089,-1.5348,-.7145;.5,-2.0161,2.2453;.7019,-2.7014,1.6033;2.8655,-.8857,.8395;2.6927,.0483,.5953; -781.18139376 662.25435189 -1443.43574565 -2417.30694648 973.87120083 -1557.75331233 776.57191857 2.00593567 46.000018167577 46.000018167577 92.000036335154 -49.180576533487 -4.179358014189 -53.359934547676 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 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7.6337 8.7640 9.4699 10.1214 10.2408 11.0072 11.3034 11.6763 12.2516 12.4768 12.7272 12.9095 14.6724 16.0768 16.9169 17.9382 18.9309 26.0937 26.4585 27.0783 27.6879 28.1207 28.3596 28.9183 29.2864 29.5473 29.9968 30.1711 30.2262 31.0114 31.2956 31.9292 32.2165 32.3204 32.9558 33.9311 34.3021 34.6402 34.7426 34.9630 35.3826 35.6667 36.1280 36.4322 36.5461 36.9327 37.1197 37.4613 37.9441 38.4032 38.7750 39.0196 39.2043 39.8086 40.4899 41.1954 41.4238 42.2145 42.7488 43.3958 43.7998 45.8338 46.8350 49.0507 49.6897 50.2108 50.9959 51.4440 51.8166 51.8813 51.9949 52.1360 52.2925 52.4995 52.5844 52.6483 52.7472 52.9158 53.0714 53.1447 53.1904 53.3060 53.6524 54.0358 54.1579 54.8256 55.5476 55.9921 56.9378 58.3131 58.3703 58.5291 59.2151 60.5012 65.7575 69.3415 69.9056 70.4910 71.1102 71.8646 72.2317 72.7186 73.4177 74.9443 75.9948 77.0136 77.3519 77.8292 78.2715 78.4891 87.6073 91.5714 92.5419 93.0927 274.5894 691.9256 693.8944 696.1809 696.8031 698.2006 699.4698 894.0167 894.7724 902.6562 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.711214 -0.404445 -0.401388 -0.416086 -0.752581 0.420788 0.452574 0.426627 0.415545 -0.893468 0.432942 -0.897405 0.437263 0.439822 0.437571 -0.913094 0.430342 -0.866983 0.402231 -0.902269 0.440800 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2888 9.4044 9.4014 9.4161 8.7526 0.5792 0.5474 0.5734 0.5845 8.8935 0.5671 8.8974 0.5627 0.5602 0.5624 8.9131 0.5697 8.8670 0.5978 8.9023 0.5592 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7112 -0.4044 -0.4014 -0.4161 -0.7526 0.4208 0.4526 0.4266 0.4155 -0.8935 0.4329 -0.8974 0.4373 0.4398 0.4376 -0.9131 0.4303 -0.8670 0.4022 -0.9023 0.4408 3.6480 1.0020 0.9987 0.9889 1.8804 0.7988 0.8134 0.8489 0.8409 1.6430 0.8374 1.6408 0.8173 0.8159 0.8347 1.6150 0.8336 1.6393 0.8246 1.6261 0.8335 3.6480 1.0020 0.9987 0.9889 1.8804 0.7988 0.8134 0.8489 0.8409 1.6430 0.8374 1.6408 0.8173 0.8159 0.8347 1.6150 0.8336 1.6393 0.8246 1.6261 0.8335 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8966 0.9624 0.8832 0.8434 0.7889 0.1031 0.1012 0.7073 0.6941 0.1525 0.7488 0.7021 0.7444 0.1454 0.1367 0.7486 0.6914 0.1531 0.7223 0.8096 0.6804 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008394429 -781.113074233514 16.10403 -16.98296 -0.87893 -9.14941 8.32380 -0.82561 -0.31046 0.46429 0.15383 1.21566 3.08995 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.655,.5649,.0703;-.7636,1.449,.6952;-2.9456,.727,.5746;-1.6686,.8451,-1.3168;-1.1803,-.8071,.3133;-1.9176,-1.4139,.2182;-.1237,-1.4432,1.766;1.8312,-1.5971,-.514;2.2346,-1.0824,1.5467;1.0865,.651,-2.4509;1.177,-.2823,-2.1812;2.0961,1.6128,-.0265;1.2292,1.7068,.3846;.1646,.8502,-2.2474;1.8691,1.3783,-.9487;1.1225,-1.8562,-1.1363;.3102,-1.5347,-.7147;.4986,-2.0161,2.2475;.7021,-2.7013,1.6065;2.8653,-.887,.8409;2.6918,.047,.5969; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.2560384906 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 2.134e-02 Time for diagonalization 0.006 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 0.018 sec -1 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 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-1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.711117 -0.404589 -0.401274 -0.416045 -0.752533 0.420820 0.452614 0.426596 0.415366 -0.893391 0.433034 -0.897537 0.437391 0.439730 0.437622 -0.913117 0.430205 -0.866899 0.402251 -0.902329 0.440966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2889 9.4046 9.4013 9.4160 8.7525 0.5792 0.5474 0.5734 0.5846 8.8934 0.5670 8.8975 0.5626 0.5603 0.5624 8.9131 0.5698 8.8669 0.5977 8.9023 0.5590 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7111 -0.4046 -0.4013 -0.4160 -0.7525 0.4208 0.4526 0.4266 0.4154 -0.8934 0.4330 -0.8975 0.4374 0.4397 0.4376 -0.9131 0.4302 -0.8669 0.4023 -0.9023 0.4410 3.6481 1.0018 0.9989 0.9888 1.8806 0.7987 0.8133 0.8489 0.8411 1.6429 0.8373 1.6407 0.8173 0.8158 0.8346 1.6149 0.8337 1.6394 0.8245 1.6260 0.8334 3.6481 1.0018 0.9989 0.9888 1.8806 0.7987 0.8133 0.8489 0.8411 1.6429 0.8373 1.6407 0.8173 0.8158 0.8346 1.6149 0.8337 1.6394 0.8245 1.6260 0.8334 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8960 0.9626 0.8837 0.8434 0.7889 0.1031 0.1013 0.7073 0.6942 0.1526 0.7488 0.7021 0.7448 0.1450 0.1367 0.7483 0.6918 0.1531 0.7223 0.8097 0.6803 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008394200 -781.113066442173 16.10525 -16.98341 -0.87816 -9.15078 8.32627 -0.82450 -0.31201 0.46058 0.14858 1.21369 3.08496 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6538,.5648,.0694;-.7561,1.4517,.6822;-2.9389,.7299,.5861;-1.6804,.8406,-1.3178;-1.1752,-.8059,.3121;-1.9077,-1.4144,.2074;-.1275,-1.4449,1.7691;1.834,-1.5985,-.5145;2.2329,-1.0865,1.5485;1.0813,.655,-2.4551;1.1758,-.2773,-2.1833;2.0946,1.6107,-.0244;1.2264,1.7018,.3851;.1596,.8521,-2.2508;1.8694,1.3751,-.9464;1.1254,-1.8519,-1.1395;.3137,-1.5327,-.7147;.4992,-2.0124,2.2507;.6984,-2.7025,1.6151;2.8643,-.8888,.844;2.6889,.0453,.6011; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.3653128036 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 2.130e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.027 sec -1 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 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7.5841 7.6459 8.7760 9.4826 10.1257 10.2468 11.0092 11.3107 11.6820 12.2610 12.4777 12.7298 12.9186 14.6827 16.0712 16.9129 17.9238 18.9320 26.1014 26.4592 27.0759 27.6925 28.1308 28.3551 28.9232 29.2885 29.5473 30.0048 30.1762 30.2241 31.0305 31.3118 31.9507 32.2252 32.3328 32.9712 33.9404 34.3026 34.6283 34.7439 34.9877 35.3843 35.6707 36.1228 36.4095 36.5528 36.9353 37.1360 37.4351 37.9441 38.3799 38.7924 39.0491 39.2112 39.8111 40.4942 41.2081 41.4357 42.2361 42.7746 43.4478 43.7927 45.8063 46.8551 49.0314 49.7337 50.2489 50.9964 51.4446 51.8229 51.8900 51.9891 52.1235 52.2952 52.5052 52.5827 52.6615 52.7520 52.9337 53.0593 53.1391 53.1826 53.3097 53.6452 53.9863 54.1416 54.8337 55.5512 55.9735 56.9538 58.3157 58.3941 58.5425 59.2451 60.5132 65.7635 69.3564 69.9845 70.4903 71.1283 71.8839 72.2330 72.6655 73.4379 74.9469 76.0234 77.0088 77.3767 77.8421 78.2916 78.4865 87.6256 91.5666 92.5495 93.0975 274.5960 691.9379 693.9091 696.1721 696.8106 698.2079 699.4820 894.0318 894.7855 902.6667 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710916 -0.404795 -0.400773 -0.415888 -0.752506 0.420891 0.452756 0.426539 0.415565 -0.893293 0.433103 -0.897710 0.437846 0.439633 0.437219 -0.913159 0.429926 -0.866625 0.402279 -0.902741 0.440820 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2891 9.4048 9.4008 9.4159 8.7525 0.5791 0.5472 0.5735 0.5844 8.8933 0.5669 8.8977 0.5622 0.5604 0.5628 8.9132 0.5701 8.8666 0.5977 8.9027 0.5592 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7109 -0.4048 -0.4008 -0.4159 -0.7525 0.4209 0.4528 0.4265 0.4156 -0.8933 0.4331 -0.8977 0.4378 0.4396 0.4372 -0.9132 0.4299 -0.8666 0.4023 -0.9027 0.4408 3.6483 1.0018 0.9995 0.9888 1.8808 0.7983 0.8132 0.8489 0.8411 1.6426 0.8373 1.6408 0.8173 0.8157 0.8349 1.6147 0.8339 1.6399 0.8242 1.6257 0.8335 3.6483 1.0018 0.9995 0.9888 1.8808 0.7983 0.8132 0.8489 0.8411 1.6426 0.8373 1.6408 0.8173 0.8157 0.8349 1.6147 0.8339 1.6399 0.8242 1.6257 0.8335 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8945 0.9635 0.8847 0.8431 0.7888 0.1033 0.1016 0.7071 0.6944 0.1525 0.7484 0.7020 0.7455 0.1442 0.1366 0.7470 0.6928 0.1532 0.7223 0.8099 0.6803 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008396675 -781.113033883028 16.09525 -16.98071 -0.88546 -9.16710 8.32286 -0.84424 -0.30332 0.45749 0.15417 1.23310 3.13430 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6527,.5644,.07;-.7549,1.4505,.6834;-2.9376,.729,.5866;-1.6797,.8393,-1.3174;-1.1755,-.8066,.3133;-1.908,-1.4153,.2043;-.1239,-1.4414,1.768;1.8346,-1.5987,-.5142;2.232,-1.0854,1.5484;1.0808,.6546,-2.4558;1.174,-.2779,-2.1844;2.0945,1.6102,-.0249;1.2264,1.7015,.3848;.1593,.853,-2.251;1.8691,1.3765,-.9472;1.1257,-1.8505,-1.1394;.3145,-1.5303,-.7143;.4942,-2.0153,2.2533;.6968,-2.703,1.6157;2.8645,-.8887,.8446;2.6903,.0452,.6005; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.3808529056 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 2.129e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec -1 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 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7.6440 8.7698 9.4785 10.1219 10.2437 11.0084 11.3116 11.6832 12.2562 12.4773 12.7292 12.9128 14.6853 16.0717 16.9192 17.9317 18.9364 26.0937 26.4610 27.0676 27.6881 28.1149 28.3530 28.9248 29.3000 29.5462 30.0006 30.1695 30.2232 31.0168 31.3025 31.9504 32.2214 32.3209 32.9670 33.9391 34.2957 34.6200 34.7458 34.9849 35.3805 35.6644 36.1242 36.4031 36.5560 36.9356 37.1367 37.4353 37.9398 38.3799 38.7846 39.0470 39.2094 39.8155 40.4932 41.2000 41.4385 42.2303 42.7919 43.4474 43.7925 45.8038 46.8419 49.0472 49.7301 50.2435 50.9945 51.4408 51.8210 51.8887 51.9946 52.1282 52.2901 52.5071 52.5817 52.6584 52.7456 52.9266 53.0595 53.1360 53.1831 53.3076 53.6393 53.9797 54.1394 54.8330 55.5504 55.9775 56.9575 58.3197 58.3787 58.5389 59.2647 60.5088 65.7641 69.3516 70.0036 70.4979 71.1302 71.8727 72.2299 72.6546 73.4265 74.9482 76.0051 76.9982 77.3862 77.8411 78.2865 78.4926 87.6251 91.5824 92.5574 93.0903 274.6021 691.9345 693.9149 696.1684 696.7994 698.1984 699.4726 894.0302 894.7938 902.6793 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710659 -0.404709 -0.400475 -0.415933 -0.752564 0.420982 0.452955 0.426529 0.415118 -0.893397 0.433181 -0.897760 0.437874 0.439561 0.437234 -0.913100 0.429913 -0.866868 0.402167 -0.902339 0.440972 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2893 9.4047 9.4005 9.4159 8.7526 0.5790 0.5470 0.5735 0.5849 8.8934 0.5668 8.8978 0.5621 0.5604 0.5628 8.9131 0.5701 8.8669 0.5978 8.9023 0.5590 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7107 -0.4047 -0.4005 -0.4159 -0.7526 0.4210 0.4530 0.4265 0.4151 -0.8934 0.4332 -0.8978 0.4379 0.4396 0.4372 -0.9131 0.4299 -0.8669 0.4022 -0.9023 0.4410 3.6487 1.0019 0.9998 0.9888 1.8807 0.7983 0.8130 0.8489 0.8414 1.6425 0.8372 1.6407 0.8173 0.8157 0.8349 1.6148 0.8340 1.6394 0.8243 1.6259 0.8334 3.6487 1.0019 0.9998 0.9888 1.8807 0.7983 0.8130 0.8489 0.8414 1.6425 0.8372 1.6407 0.8173 0.8157 0.8349 1.6148 0.8340 1.6394 0.8243 1.6259 0.8334 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8945 0.9639 0.8846 0.8429 0.7888 0.1031 0.1018 0.7070 0.6946 0.1523 0.7489 0.7019 0.7456 0.1441 0.1367 0.7469 0.6929 0.1532 0.7221 0.8100 0.6802 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008397498 -781.113041303584 16.09290 -16.97025 -0.87735 -9.15298 8.31960 -0.83338 -0.31503 0.45970 0.14467 1.21868 3.09764 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6518,.5639,.0713;-.7555,1.4476,.6894;-2.9381,.728,.5835;-1.6743,.8406,-1.3161;-1.1769,-.8077,.3143;-1.9106,-1.4162,.2038;-.1291,-1.4443,1.7691;1.8344,-1.596,-.515;2.233,-1.0837,1.5487;1.0821,.6527,-2.4546;1.1726,-.2806,-2.1852;2.0953,1.6098,-.0264;1.2278,1.704,.3839;.1604,.8525,-2.2511;1.8685,1.3807,-.9497;1.1248,-1.8505,-1.1381;.3138,-1.5303,-.7131;.497,-2.0127,2.251;.6944,-2.7043,1.615;2.8649,-.8882,.8442;2.6919,.0457,.5996; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.5053734431 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 2.128e-02 Time for diagonalization 0.006 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 0.020 sec -1 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6518,.5639,.0713;-.7555,1.4476,.6894;-2.9381,.728,.5835;-1.6743,.8406,-1.3161;-1.1769,-.8077,.3143;-1.9106,-1.4162,.2038;-.1291,-1.4443,1.7691;1.8344,-1.596,-.515;2.233,-1.0837,1.5487;1.0821,.6527,-2.4546;1.1726,-.2806,-2.1852;2.0953,1.6098,-.0264;1.2278,1.704,.3839;.1604,.8525,-2.2511;1.8685,1.3807,-.9497;1.1248,-1.8505,-1.1381;.3138,-1.5303,-.7131;.497,-2.0127,2.251;.6944,-2.7043,1.615;2.8649,-.8882,.8442;2.6919,.0457,.5996; -781.18143891 662.50537344 -1443.68681235 -2417.82331505 974.13650270 -1557.75925636 776.57781745 2.00592809 46.000006215400 46.000006215400 92.000012430801 -49.181453575686 -4.179490746972 -53.360944322658 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -677.6717 -677.5747 -677.4189 -526.8659 -526.6915 -526.3641 -526.3236 -526.2561 -526.2023 -188.0455 -31.5234 -30.2918 -30.1598 -26.9530 -26.6466 -26.3862 -26.2510 -26.1949 -25.8430 -13.4191 -12.6741 -12.3104 -12.1327 -12.1020 -12.0463 -11.8387 -11.1616 -11.0742 -9.7798 -9.0804 -8.9085 -8.8499 -8.7736 -8.5340 -8.5114 -8.3054 -8.0184 -7.8431 -7.4333 -7.1866 -6.7148 -6.3591 -6.3057 -6.2017 -6.0966 -5.9473 6.1045 7.5845 7.6431 8.7783 9.4803 10.1307 10.2535 11.0115 11.3160 11.6896 12.2667 12.4814 12.7323 12.9240 14.6843 16.0747 16.9251 17.9384 18.9403 26.0962 26.4605 27.0773 27.6930 28.1285 28.3563 28.9202 29.2951 29.5468 30.0079 30.1748 30.2262 31.0261 31.3132 31.9535 32.2331 32.3243 32.9791 33.9423 34.3163 34.6308 34.7475 34.9788 35.3860 35.6629 36.1229 36.4137 36.5643 36.9404 37.1352 37.4441 37.9402 38.3861 38.7853 39.0472 39.2089 39.8143 40.4957 41.1965 41.4414 42.2340 42.7943 43.4361 43.8048 45.8109 46.8078 49.0620 49.7257 50.2379 51.0044 51.4423 51.8278 51.8916 51.9956 52.1398 52.2996 52.5096 52.5849 52.6642 52.7567 52.9262 53.0660 53.1483 53.1897 53.3187 53.6569 54.0027 54.1493 54.8491 55.5623 55.9890 56.9655 58.3102 58.3835 58.5493 59.2706 60.5075 65.7672 69.3617 69.9929 70.4950 71.1411 71.8874 72.2429 72.6570 73.4494 74.9518 76.0038 76.9975 77.3765 77.8462 78.3043 78.5070 87.6297 91.5917 92.5662 93.0919 274.6121 691.9468 693.9137 696.1707 696.8101 698.1967 699.4862 894.0307 894.7994 902.6870 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710401 -0.404410 -0.400354 -0.416043 -0.752399 0.420701 0.453005 0.426756 0.415567 -0.893624 0.433261 -0.897839 0.437753 0.439438 0.437462 -0.913320 0.430038 -0.866861 0.402057 -0.902684 0.441097 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2896 9.4044 9.4004 9.4160 8.7524 0.5793 0.5470 0.5732 0.5844 8.8936 0.5667 8.8978 0.5622 0.5606 0.5625 8.9133 0.5700 8.8669 0.5979 8.9027 0.5589 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7104 -0.4044 -0.4004 -0.4160 -0.7524 0.4207 0.4530 0.4268 0.4156 -0.8936 0.4333 -0.8978 0.4378 0.4394 0.4375 -0.9133 0.4300 -0.8669 0.4021 -0.9027 0.4411 3.6490 1.0023 0.9999 0.9887 1.8807 0.7986 0.8130 0.8487 0.8410 1.6423 0.8372 1.6405 0.8172 0.8159 0.8346 1.6147 0.8339 1.6394 0.8244 1.6258 0.8332 3.6490 1.0023 0.9999 0.9887 1.8807 0.7986 0.8130 0.8487 0.8410 1.6423 0.8372 1.6405 0.8172 0.8159 0.8346 1.6147 0.8339 1.6394 0.8244 1.6258 0.8332 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8953 0.9640 0.8841 0.8427 0.7890 0.1033 0.1017 0.7068 0.6943 0.1524 0.7486 0.7018 0.7454 0.1441 0.1369 0.7473 0.6927 0.1528 0.7221 0.8102 0.6804 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008397174 -781.113060520068 16.07555 -16.96307 -0.88752 -9.14492 8.31505 -0.82987 -0.32730 0.47118 0.14389 1.22355 3.11002 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6523,.5637,.0716;-.7551,1.4473,.6886;-2.9383,.7289,.5848;-1.6756,.841,-1.3156;-1.1768,-.8081,.3138;-1.9099,-1.4164,.2027;-.1288,-1.4441,1.7686;1.8345,-1.5953,-.5151;2.2326,-1.0848,1.5476;1.0812,.6536,-2.456;1.1748,-.2786,-2.1834;2.0957,1.6114,-.0272;1.228,1.7027,.3832;.1596,.8518,-2.251;1.8697,1.3773,-.9494;1.125,-1.8501,-1.1384;.3138,-1.5307,-.7129;.4947,-2.0137,2.2525;.6957,-2.7033,1.6158;2.8654,-.8875,.8444;2.6905,.0461,.5999; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.4155425195 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 2.128e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.021 sec -1 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6523,.5637,.0716;-.7551,1.4473,.6886;-2.9383,.7289,.5848;-1.6756,.841,-1.3156;-1.1768,-.8081,.3138;-1.9099,-1.4164,.2027;-.1288,-1.4441,1.7686;1.8345,-1.5953,-.5151;2.2326,-1.0848,1.5476;1.0812,.6536,-2.456;1.1748,-.2786,-2.1834;2.0957,1.6114,-.0272;1.228,1.7027,.3832;.1596,.8518,-2.251;1.8697,1.3773,-.9494;1.125,-1.8501,-1.1384;.3138,-1.5307,-.7129;.4947,-2.0137,2.2525;.6957,-2.7033,1.6158;2.8654,-.8875,.8444;2.6905,.0461,.5999; -781.18139443 662.41554252 -1443.59693695 -2417.62801727 974.03108032 -1557.75991713 776.57852270 2.00592712 46.000009264519 46.000009264519 92.000018529038 -49.181432252069 -4.179445072598 -53.360877324667 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 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7.5814 7.6395 8.7739 9.4768 10.1252 10.2483 11.0093 11.3107 11.6847 12.2601 12.4796 12.7292 12.9147 14.6853 16.0709 16.9201 17.9328 18.9373 26.0965 26.4612 27.0718 27.6867 28.1216 28.3526 28.9249 29.2972 29.5465 30.0041 30.1711 30.2238 31.0223 31.3092 31.9489 32.2225 32.3179 32.9675 33.9382 34.3054 34.6269 34.7474 34.9768 35.3809 35.6624 36.1232 36.4062 36.5546 36.9343 37.1337 37.4386 37.9338 38.3851 38.7844 39.0448 39.2083 39.8172 40.4947 41.1992 41.4402 42.2331 42.7937 43.4560 43.7976 45.8152 46.8391 49.0491 49.7313 50.2452 51.0007 51.4417 51.8199 51.8893 51.9927 52.1338 52.2932 52.5083 52.5828 52.6568 52.7476 52.9299 53.0626 53.1423 53.1850 53.3115 53.6456 53.9881 54.1393 54.8346 55.5512 55.9844 56.9551 58.3171 58.3834 58.5421 59.2635 60.5061 65.7642 69.3554 69.9997 70.5026 71.1352 71.8819 72.2344 72.6524 73.4313 74.9473 76.0025 77.0125 77.3825 77.8327 78.2815 78.4954 87.6258 91.5815 92.5620 93.0961 274.6047 691.9377 693.9162 696.1698 696.8090 698.2021 699.4775 894.0305 894.7949 902.6807 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710565 -0.404455 -0.400376 -0.416045 -0.752466 0.420824 0.452983 0.426551 0.415330 -0.893528 0.433136 -0.897685 0.437777 0.439532 0.437258 -0.913127 0.430019 -0.866832 0.402031 -0.902388 0.440896 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2894 9.4045 9.4004 9.4160 8.7525 0.5792 0.5470 0.5734 0.5847 8.8935 0.5669 8.8977 0.5622 0.5605 0.5627 8.9131 0.5700 8.8668 0.5980 8.9024 0.5591 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7106 -0.4045 -0.4004 -0.4160 -0.7525 0.4208 0.4530 0.4266 0.4153 -0.8935 0.4331 -0.8977 0.4378 0.4395 0.4373 -0.9131 0.4300 -0.8668 0.4020 -0.9024 0.4409 3.6488 1.0022 1.0000 0.9887 1.8808 0.7985 0.8130 0.8489 0.8412 1.6424 0.8373 1.6407 0.8173 0.8158 0.8349 1.6148 0.8339 1.6394 0.8244 1.6259 0.8334 3.6488 1.0022 1.0000 0.9887 1.8808 0.7985 0.8130 0.8489 0.8412 1.6424 0.8373 1.6407 0.8173 0.8158 0.8349 1.6148 0.8339 1.6394 0.8244 1.6259 0.8334 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8952 0.9640 0.8842 0.8427 0.7889 0.1033 0.1018 0.7068 0.6945 0.1524 0.7488 0.7018 0.7454 0.1443 0.1369 0.7472 0.6927 0.1531 0.7221 0.8102 0.6803 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008397183 -781.113061233968 16.08226 -16.96604 -0.88378 -9.15054 8.31419 -0.83635 -0.32827 0.47347 0.14520 1.22541 3.11475 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 B F F F O 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 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6523,.5637,.0716;-.7551,1.4473,.6886;-2.9383,.7289,.5848;-1.6756,.841,-1.3156;-1.1768,-.8081,.3138;-1.9099,-1.4164,.2027;-.1288,-1.4441,1.7686;1.8345,-1.5953,-.5151;2.2326,-1.0848,1.5476;1.0812,.6536,-2.456;1.1748,-.2786,-2.1834;2.0957,1.6114,-.0272;1.228,1.7027,.3832;.1596,.8518,-2.251;1.8697,1.3773,-.9494;1.125,-1.8501,-1.1384;.3138,-1.5307,-.7129;.4947,-2.0137,2.2525;.6957,-2.7033,1.6158;2.8654,-.8875,.8444;2.6905,.0461,.5999; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 662.4155425195 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 2.128e-02 Time for diagonalization 0.005 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 0.018 sec -1 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;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.6523,.5637,.0716;-.7551,1.4473,.6886;-2.9383,.7289,.5848;-1.6756,.841,-1.3156;-1.1768,-.8081,.3138;-1.9099,-1.4164,.2027;-.1288,-1.4441,1.7686;1.8345,-1.5953,-.5151;2.2326,-1.0848,1.5476;1.0812,.6536,-2.456;1.1748,-.2786,-2.1834;2.0957,1.6114,-.0272;1.228,1.7027,.3832;.1596,.8518,-2.251;1.8697,1.3773,-.9494;1.125,-1.8501,-1.1384;.3138,-1.5307,-.7129;.4947,-2.0137,2.2525;.6957,-2.7033,1.6158;2.8654,-.8875,.8444;2.6905,.0461,.5999; -781.18138615 662.41554252 -1443.59692867 -2417.62778922 974.03086055 -1557.75939596 776.57800980 2.00592777 46.000009263851 46.000009263851 92.000018527702 -49.181417285323 -4.179444613338 -53.360861898662 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 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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 -677.6722 -677.5751 -677.4219 -526.8676 -526.6947 -526.3666 -526.3284 -526.2672 -526.2152 -188.0491 -31.5245 -30.2919 -30.1604 -26.9591 -26.6525 -26.3937 -26.2576 -26.2025 -25.8519 -13.4225 -12.6798 -12.3171 -12.1368 -12.1104 -12.0502 -11.8436 -11.1620 -11.0753 -9.7833 -9.0810 -8.9105 -8.8521 -8.7766 -8.5406 -8.5146 -8.3146 -8.0184 -7.8465 -7.4342 -7.1926 -6.7195 -6.3639 -6.3061 -6.2095 -6.1059 -5.9588 6.0972 7.5813 7.6394 8.7739 9.4766 10.1252 10.2481 11.0093 11.3107 11.6846 12.2599 12.4796 12.7292 12.9146 14.6851 16.0707 16.9201 17.9328 18.9372 26.0964 26.4612 27.0717 27.6867 28.1215 28.3525 28.9251 29.2972 29.5466 30.0042 30.1712 30.2238 31.0222 31.3093 31.9488 32.2226 32.3179 32.9675 33.9381 34.3053 34.6270 34.7475 34.9769 35.3809 35.6625 36.1232 36.4061 36.5546 36.9343 37.1338 37.4387 37.9338 38.3851 38.7844 39.0448 39.2084 39.8173 40.4947 41.1992 41.4403 42.2330 42.7934 43.4560 43.7975 45.8152 46.8392 49.0491 49.7313 50.2453 51.0008 51.4416 51.8200 51.8895 51.9926 52.1341 52.2932 52.5085 52.5829 52.6566 52.7475 52.9299 53.0626 53.1424 53.1851 53.3116 53.6456 53.9878 54.1393 54.8345 55.5511 55.9846 56.9551 58.3172 58.3835 58.5420 59.2633 60.5060 65.7640 69.3555 69.9997 70.5026 71.1352 71.8820 72.2343 72.6522 73.4312 74.9472 76.0024 77.0125 77.3826 77.8327 78.2814 78.4953 87.6255 91.5815 92.5621 93.0961 274.6047 691.9382 693.9172 696.1696 696.8096 698.2019 699.4779 894.0308 894.7951 902.6809 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.710565 -0.404453 -0.400374 -0.416041 -0.752489 0.420835 0.452976 0.426546 0.415325 -0.893509 0.433127 -0.897666 0.437770 0.439525 0.437248 -0.913122 0.430018 -0.866812 0.402023 -0.902380 0.440889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.2894 9.4045 9.4004 9.4160 8.7525 0.5792 0.5470 0.5735 0.5847 8.8935 0.5669 8.8977 0.5622 0.5605 0.5628 8.9131 0.5700 8.8668 0.5980 8.9024 0.5591 5.0000 9.0000 9.0000 9.0000 8.0000 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 0.7106 -0.4045 -0.4004 -0.4160 -0.7525 0.4208 0.4530 0.4265 0.4153 -0.8935 0.4331 -0.8977 0.4378 0.4395 0.4372 -0.9131 0.4300 -0.8668 0.4020 -0.9024 0.4409 3.6488 1.0022 1.0000 0.9887 1.8808 0.7985 0.8130 0.8489 0.8412 1.6424 0.8373 1.6407 0.8173 0.8159 0.8349 1.6149 0.8339 1.6394 0.8244 1.6259 0.8335 3.6488 1.0022 1.0000 0.9887 1.8808 0.7985 0.8130 0.8489 0.8412 1.6424 0.8373 1.6407 0.8173 0.8159 0.8349 1.6149 0.8339 1.6394 0.8244 1.6259 0.8335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8952 0.9640 0.8842 0.8427 0.7889 0.1033 0.1018 0.7068 0.6945 0.1524 0.7488 0.7018 0.7454 0.1443 0.1369 0.7472 0.6927 0.1531 0.7221 0.8102 0.6803 0 1 0 2 0 3 0 4 4 5 4 6 4 16 6 17 7 15 7 19 8 19 9 10 9 13 9 14 10 15 11 12 11 14 11 20 15 16 17 18 19 20 -0.008397183 -781.113052953978 16.08226 -16.96608 -0.88382 -9.15054 8.31427 -0.83627 -0.32827 0.47347 0.14519 1.22538 3.11468