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:.8081,.4461,.2122;-.1594,.5891,1.2058;.6976,1.4693,-.7233;2.0702,.3924,.7801;.5943,-.8492,-.5382;.6151,-1.7033,.0129;-.1166,-.8662,-1.291;-1.0067,2.5054,-.5927;-2.7375,1.4032,-1.2462;1.9724,-.7477,2.5966;-1.0464,-.8505,-2.4147;-1.8687,-.3296,-2.1988;.7436,-2.8995,.9702;1.469,-3.4868,.7476;-.6261,-.3962,-3.1489;.9815,-2.48,1.83;-3.0875,.641,-1.7627;-3.6758,1.004,-2.426;-1.9385,2.6276,-.3702;-1.979,2.3658,.5536;1.4422,-1.3853,3.0897;.6409,-.8967,3.2984; 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 671.3464321157 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 2.104e-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 0.009 sec Total time needed 0.019 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:.8081,.4461,.2122;-.1594,.5891,1.2058;.6976,1.4693,-.7233;2.0702,.3924,.7801;.5943,-.8492,-.5382;.6151,-1.7033,.0129;-.1166,-.8662,-1.291;-1.0067,2.5054,-.5927;-2.7375,1.4032,-1.2462;1.9724,-.7477,2.5966;-1.0464,-.8505,-2.4147;-1.8687,-.3296,-2.1988;.7436,-2.8995,.9702;1.469,-3.4868,.7476;-.6261,-.3962,-3.1489;.9815,-2.48,1.83;-3.0875,.641,-1.7627;-3.6758,1.004,-2.426;-1.9385,2.6276,-.3702;-1.979,2.3658,.5536;1.4422,-1.3853,3.0897;.6409,-.8967,3.2984; -781.68913323 671.34643212 -1453.03556535 -2421.66796546 968.63240012 -1558.70257301 777.01343978 2.00601752 46.000047148844 46.000047148844 92.000094297689 -49.232479206026 -4.185241224757 -53.417720430782 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 -681.7098 -681.5428 -681.5403 -531.2627 -530.9139 -530.8989 -530.8495 -530.7150 -530.4833 -192.2621 -35.6390 -34.4056 -34.2474 -31.6507 -31.1046 -30.9271 -30.7379 -30.5488 -30.2280 -17.8180 -17.7476 -16.8532 -16.7970 -16.5874 -16.4875 -16.4108 -15.9618 -15.2145 -15.0442 -13.7790 -13.3940 -13.2262 -12.9688 -12.6006 -12.5822 -12.2794 -12.2169 -11.9648 -11.7741 -11.4941 -11.1575 -10.8723 -10.6510 -10.4977 -10.4535 -10.3155 2.7219 3.0742 3.7907 4.1070 4.3297 5.5758 6.0195 6.5741 7.6319 7.7813 8.0756 8.5491 8.7999 9.2099 9.9144 10.4766 11.2754 13.1420 14.4379 15.0732 21.6301 22.3795 22.5169 22.7396 23.3257 23.5461 24.0036 24.6030 25.0364 25.1481 25.9811 26.4399 26.6791 26.7312 27.0940 27.9245 28.2353 28.5878 29.7947 30.0343 30.2654 30.7200 31.0767 31.2767 31.7473 31.9185 32.1802 32.4841 32.5359 32.9991 33.4271 33.7316 33.8510 34.0369 34.4599 34.7822 35.0356 35.7883 36.4564 37.1418 37.5469 37.7546 38.1140 39.9341 40.8124 41.3210 41.9097 45.2273 45.8357 46.0147 46.7740 47.1182 47.4587 47.7021 47.8715 47.8963 47.9370 48.0868 48.1961 48.2566 48.4244 48.5108 48.6010 48.7286 48.8488 49.0132 49.1552 49.4984 49.7267 51.8320 52.0113 52.4942 52.9601 53.2635 53.6752 56.1974 57.5885 59.8765 65.1400 65.9613 67.0476 67.3621 68.1770 68.6373 69.0893 69.4907 69.9480 72.3856 72.8077 73.9942 74.4698 76.0406 76.8625 80.0897 82.4042 88.2802 88.9996 89.3536 270.2142 687.4050 688.2046 691.7631 693.5089 695.2959 698.0671 890.7033 891.8381 899.7335 -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 0.725208 -0.399547 -0.388813 -0.378143 -0.813182 0.512824 0.523660 0.464073 0.461558 0.459296 -0.871552 0.479167 -0.861246 0.434576 0.433356 0.464713 -0.875931 0.426247 -0.846244 0.441252 -0.834105 0.442832 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 4.2748 9.3995 9.3888 9.3781 8.8132 0.4872 0.4763 0.5359 0.5384 0.5407 8.8716 0.5208 8.8612 0.5654 0.5666 0.5353 8.8759 0.5738 8.8462 0.5587 8.8341 0.5572 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 0.7252 -0.3995 -0.3888 -0.3781 -0.8132 0.5128 0.5237 0.4641 0.4616 0.4593 -0.8716 0.4792 -0.8612 0.4346 0.4334 0.4647 -0.8759 0.4262 -0.8462 0.4413 -0.8341 0.4428 3.6355 1.0054 1.0239 1.0349 1.8160 0.7613 0.7464 0.7926 0.8112 0.7911 1.6879 0.7964 1.6945 0.7926 0.7939 0.8071 1.6584 0.7996 1.7083 0.7922 1.7213 0.7900 3.6355 1.0054 1.0239 1.0349 1.8160 0.7613 0.7464 0.7926 0.8112 0.7911 1.6879 0.7964 1.6945 0.7926 0.7939 0.8071 1.6584 0.7996 1.7083 0.7922 1.7213 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9423 0.9157 0.9497 0.7261 0.5374 0.5006 0.2164 0.2385 0.7219 0.6473 0.1632 0.7386 0.6123 0.7904 0.1811 0.7912 0.6490 0.1572 0.7982 0.7813 0.7809 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008015500 -781.621677274967 -8.98252 8.51840 -0.46412 -6.24190 5.92094 -0.32096 -3.44935 2.82571 -0.62365 0.84105 2.13777 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:.8081,.4455,.2115;-.1598,.5888,1.2047;.6978,1.4686,-.7241;2.0699,.3923,.78;.5947,-.8498,-.5388;.6151,-1.7036,.0131;-.1165,-.8669,-1.2911;-1.0062,2.5038,-.5923;-2.7375,1.4039,-1.2461;1.9707,-.7472,2.5966;-1.0473,-.8503,-2.4145;-1.8696,-.3292,-2.1988;.7454,-2.8996,.9699;1.4716,-3.4863,.7483;-.6268,-.3962,-3.1486;.9821,-2.4792,1.8297;-3.0883,.6418,-1.7625;-3.6754,1.0054,-2.4265;-1.9378,2.6278,-.3699;-1.979,2.366,.5539;1.4417,-1.385,3.0906;.6399,-.8974,3.2996; 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 671.3423543306 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 2.105e-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 0.009 sec Total time needed 0.034 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:.8081,.4455,.2115;-.1598,.5888,1.2047;.6978,1.4686,-.7241;2.0699,.3923,.78;.5947,-.8498,-.5388;.6151,-1.7036,.0131;-.1165,-.8669,-1.2911;-1.0062,2.5038,-.5923;-2.7375,1.4039,-1.2461;1.9707,-.7472,2.5966;-1.0473,-.8503,-2.4145;-1.8696,-.3292,-2.1988;.7454,-2.8996,.9699;1.4716,-3.4863,.7483;-.6268,-.3962,-3.1486;.9821,-2.4792,1.8297;-3.0883,.6418,-1.7625;-3.6754,1.0054,-2.4265;-1.9378,2.6278,-.3699;-1.979,2.366,.5539;1.4417,-1.385,3.0906;.6399,-.8974,3.2996; -781.68914113 671.34235433 -1453.03149546 -2421.65641128 968.62491583 -1558.70253956 777.01339844 2.00601758 46.000047029708 46.000047029708 92.000094059416 -49.232462227759 -4.185236419346 -53.417698647105 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 -681.7129 -681.5438 -681.5414 -531.2663 -530.9151 -530.9020 -530.8495 -530.7136 -530.4844 -192.2641 -35.6414 -34.4075 -34.2490 -31.6531 -31.1060 -30.9278 -30.7384 -30.5503 -30.2286 -17.8207 -17.7490 -16.8535 -16.7986 -16.5901 -16.4873 -16.4109 -15.9639 -15.2162 -15.0459 -13.7801 -13.3944 -13.2271 -12.9705 -12.6021 -12.5837 -12.2806 -12.2183 -11.9664 -11.7753 -11.4956 -11.1600 -10.8743 -10.6521 -10.4999 -10.4530 -10.3159 2.7206 3.0726 3.7906 4.1060 4.3296 5.5755 6.0201 6.5724 7.6316 7.7803 8.0726 8.5473 8.8017 9.2070 9.9142 10.4742 11.2734 13.1410 14.4365 15.0738 21.6266 22.3790 22.5173 22.7406 23.3254 23.5470 24.0029 24.6027 25.0344 25.1484 25.9814 26.4370 26.6791 26.7294 27.0925 27.9251 28.2345 28.5840 29.7939 30.0318 30.2622 30.7204 31.0757 31.2767 31.7488 31.9179 32.1782 32.4799 32.5355 32.9960 33.4270 33.7306 33.8492 34.0373 34.4575 34.7819 35.0347 35.7854 36.4544 37.1407 37.5476 37.7507 38.1143 39.9334 40.8122 41.3217 41.9042 45.2233 45.8392 46.0137 46.7752 47.1183 47.4601 47.7011 47.8710 47.8961 47.9369 48.0856 48.1945 48.2548 48.4238 48.5106 48.5998 48.7261 48.8479 49.0130 49.1545 49.4984 49.7291 51.8328 52.0100 52.4956 52.9594 53.2640 53.6739 56.1953 57.5857 59.8787 65.1420 65.9685 67.0494 67.3607 68.1715 68.6375 69.0884 69.4897 69.9463 72.3873 72.8130 73.9902 74.4636 76.0331 76.8559 80.0775 82.4063 88.2778 89.0017 89.3542 270.2128 687.4053 688.2060 691.7655 693.5095 695.2937 698.0639 890.7034 891.8374 899.7322 -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 0.725071 -0.399530 -0.388737 -0.378148 -0.813109 0.512860 0.523665 0.464105 0.461508 0.459324 -0.871574 0.479143 -0.861254 0.434639 0.433351 0.464679 -0.875884 0.426238 -0.846267 0.441222 -0.834103 0.442802 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 4.2749 9.3995 9.3887 9.3781 8.8131 0.4871 0.4763 0.5359 0.5385 0.5407 8.8716 0.5209 8.8613 0.5654 0.5666 0.5353 8.8759 0.5738 8.8463 0.5588 8.8341 0.5572 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 0.7251 -0.3995 -0.3887 -0.3781 -0.8131 0.5129 0.5237 0.4641 0.4615 0.4593 -0.8716 0.4791 -0.8613 0.4346 0.4334 0.4647 -0.8759 0.4262 -0.8463 0.4412 -0.8341 0.4428 3.6357 1.0054 1.0240 1.0349 1.8162 0.7612 0.7464 0.7926 0.8113 0.7911 1.6878 0.7965 1.6945 0.7926 0.7939 0.8071 1.6585 0.7997 1.7083 0.7923 1.7213 0.7900 3.6357 1.0054 1.0240 1.0349 1.8162 0.7612 0.7464 0.7926 0.8113 0.7911 1.6878 0.7965 1.6945 0.7926 0.7939 0.8071 1.6585 0.7997 1.7083 0.7923 1.7213 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9423 0.9157 0.9497 0.7262 0.5374 0.5007 0.2164 0.2384 0.7218 0.6473 0.1632 0.7385 0.6124 0.7904 0.1811 0.7912 0.6490 0.1573 0.7982 0.7814 0.7810 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008015636 -781.621677039310 -8.98212 8.51779 -0.46433 -6.23857 5.91680 -0.32177 -3.44339 2.82072 -0.62267 0.84075 2.13701 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:.808,.4448,.2104;-.1597,.5874,1.2038;.6972,1.4679,-.725;2.0701,.3921,.7787;.5955,-.8505,-.5399;.6169,-1.7043,.012;-.1167,-.8676,-1.2912;-1.0054,2.5038,-.5918;-2.7379,1.4047,-1.2461;1.9695,-.7465,2.5991;-1.0485,-.8503,-2.4145;-1.8707,-.3291,-2.1987;.7474,-2.8991,.9699;1.4734,-3.4863,.7485;-.6278,-.3962,-3.1484;.984,-2.4789,1.8298;-3.0887,.6429,-1.763;-3.6758,1.007,-2.4267;-1.937,2.6272,-.3695;-1.9784,2.3659,.5545;1.4396,-1.3847,3.0916;.638,-.8971,3.301; 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 671.3525089200 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 2.106e-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 0.009 sec Total time needed 0.019 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:.808,.4448,.2104;-.1597,.5874,1.2038;.6972,1.4679,-.725;2.0701,.3921,.7787;.5955,-.8505,-.5399;.6169,-1.7043,.012;-.1167,-.8676,-1.2912;-1.0054,2.5038,-.5918;-2.7379,1.4047,-1.2461;1.9695,-.7465,2.5991;-1.0485,-.8503,-2.4145;-1.8707,-.3291,-2.1987;.7474,-2.8991,.9699;1.4734,-3.4863,.7485;-.6278,-.3962,-3.1484;.984,-2.4789,1.8298;-3.0887,.6429,-1.763;-3.6758,1.007,-2.4267;-1.937,2.6272,-.3695;-1.9784,2.3659,.5545;1.4396,-1.3847,3.0916;.638,-.8971,3.301; -781.68914921 671.35250892 -1453.04165813 -2421.68247735 968.64081922 -1558.70316954 777.01402033 2.00601679 46.000046795045 46.000046795045 92.000093590090 -49.232507978752 -4.185244203379 -53.417752182131 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 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-11.4925 -11.1575 -10.8716 -10.6504 -10.4990 -10.4519 -10.3130 2.7230 3.0740 3.7926 4.1054 4.3312 5.5745 6.0216 6.5751 7.6333 7.7825 8.0760 8.5488 8.8041 9.2102 9.9165 10.4758 11.2776 13.1445 14.4377 15.0771 21.6282 22.3813 22.5202 22.7419 23.3263 23.5503 24.0048 24.6030 25.0373 25.1494 25.9841 26.4384 26.6797 26.7296 27.0926 27.9250 28.2335 28.5857 29.7956 30.0363 30.2613 30.7228 31.0771 31.2787 31.7528 31.9169 32.1793 32.4824 32.5390 32.9992 33.4310 33.7334 33.8510 34.0417 34.4594 34.7852 35.0378 35.7880 36.4569 37.1426 37.5498 37.7518 38.1121 39.9244 40.8055 41.3226 41.9053 45.2274 45.8422 46.0171 46.7768 47.1185 47.4626 47.7038 47.8726 47.8993 47.9389 48.0881 48.1950 48.2567 48.4252 48.5131 48.6013 48.7281 48.8507 49.0161 49.1566 49.4998 49.7317 51.8354 52.0137 52.4928 52.9634 53.2697 53.6740 56.1990 57.5920 59.8844 65.1372 65.9716 67.0584 67.3646 68.1827 68.6402 69.0912 69.4927 69.9505 72.3828 72.8156 73.9963 74.4674 76.0385 76.8595 80.0698 82.4122 88.2825 89.0049 89.3574 270.2182 687.4033 688.2025 691.7662 693.5100 695.2936 698.0650 890.7072 891.8415 899.7364 -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 0.724959 -0.399521 -0.388693 -0.378224 -0.813034 0.512912 0.523662 0.464148 0.461523 0.459323 -0.871610 0.479142 -0.861279 0.434627 0.433323 0.464743 -0.875897 0.426215 -0.846324 0.441218 -0.834053 0.442839 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 4.2750 9.3995 9.3887 9.3782 8.8130 0.4871 0.4763 0.5359 0.5385 0.5407 8.8716 0.5209 8.8613 0.5654 0.5667 0.5353 8.8759 0.5738 8.8463 0.5588 8.8341 0.5572 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 0.7250 -0.3995 -0.3887 -0.3782 -0.8130 0.5129 0.5237 0.4641 0.4615 0.4593 -0.8716 0.4791 -0.8613 0.4346 0.4333 0.4647 -0.8759 0.4262 -0.8463 0.4412 -0.8341 0.4428 3.6359 1.0054 1.0241 1.0347 1.8164 0.7611 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6944 0.7926 0.7939 0.8071 1.6584 0.7997 1.7082 0.7923 1.7213 0.7900 3.6359 1.0054 1.0241 1.0347 1.8164 0.7611 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6944 0.7926 0.7939 0.8071 1.6584 0.7997 1.7082 0.7923 1.7213 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9424 0.9157 0.9497 0.7263 0.5373 0.5009 0.2164 0.2383 0.7217 0.6473 0.1632 0.7387 0.6124 0.7905 0.1811 0.7912 0.6490 0.1573 0.7982 0.7814 0.7809 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008014869 -781.621690718249 -8.98077 8.51809 -0.46267 -6.23214 5.91103 -0.32111 -3.43278 2.81537 -0.61740 0.83568 2.12414 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:.8082,.444,.21;-.16,.5865,1.2029;.6979,1.4673,-.7253;2.0699,.3906,.7789;.5957,-.8512,-.5407;.6178,-1.7051,.0112;-.1169,-.868,-1.2914;-1.0049,2.5034,-.5916;-2.7381,1.4059,-1.2465;1.9677,-.7451,2.5991;-1.0494,-.8504,-2.4144;-1.8713,-.3288,-2.1983;.7492,-2.8987,.97;1.476,-3.485,.7489;-.6289,-.3962,-3.1485;.9843,-2.479,1.8305;-3.089,.644,-1.7631;-3.6764,1.008,-2.4267;-1.9365,2.6273,-.369;-1.9778,2.365,.5547;1.439,-1.3839,3.0922;.6365,-.8977,3.3015; 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 671.3633259158 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 2.106e-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 0.008 sec Total time needed 0.019 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:.8082,.444,.21;-.16,.5865,1.2029;.6979,1.4673,-.7253;2.0699,.3906,.7789;.5957,-.8512,-.5407;.6178,-1.7051,.0112;-.1169,-.868,-1.2914;-1.0049,2.5034,-.5916;-2.7381,1.4059,-1.2465;1.9677,-.7451,2.5991;-1.0494,-.8504,-2.4144;-1.8713,-.3288,-2.1983;.7492,-2.8987,.97;1.476,-3.485,.7489;-.6289,-.3962,-3.1485;.9843,-2.479,1.8305;-3.089,.644,-1.7631;-3.6764,1.008,-2.4267;-1.9365,2.6273,-.369;-1.9778,2.365,.5547;1.439,-1.3839,3.0922;.6365,-.8977,3.3015; -781.68915183 671.36332592 -1453.05247774 -2421.70305550 968.65057776 -1558.70260960 777.01345777 2.00601752 46.000045836258 46.000045836258 92.000091672517 -49.232496017093 -4.185244015580 -53.417740032673 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 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-11.1590 -10.8730 -10.6494 -10.4985 -10.4510 -10.3134 2.7227 3.0739 3.7928 4.1058 4.3308 5.5759 6.0216 6.5745 7.6337 7.7801 8.0733 8.5478 8.8038 9.2099 9.9152 10.4749 11.2754 13.1423 14.4367 15.0752 21.6275 22.3805 22.5194 22.7425 23.3253 23.5514 24.0024 24.6022 25.0377 25.1486 25.9838 26.4365 26.6803 26.7281 27.0930 27.9242 28.2330 28.5847 29.7954 30.0355 30.2608 30.7244 31.0777 31.2782 31.7525 31.9158 32.1782 32.4815 32.5384 32.9970 33.4305 33.7330 33.8496 34.0444 34.4584 34.7832 35.0361 35.7873 36.4542 37.1387 37.5484 37.7520 38.1133 39.9251 40.8069 41.3209 41.9066 45.2278 45.8393 46.0134 46.7782 47.1187 47.4610 47.7025 47.8726 47.9002 47.9384 48.0877 48.1958 48.2570 48.4260 48.5132 48.6020 48.7306 48.8474 49.0136 49.1564 49.4984 49.7320 51.8335 52.0137 52.4930 52.9642 53.2710 53.6729 56.1996 57.5866 59.8811 65.1415 65.9712 67.0609 67.3621 68.1743 68.6371 69.0888 69.4922 69.9481 72.3866 72.8150 73.9911 74.4677 76.0379 76.8577 80.0610 82.4109 88.2824 89.0008 89.3569 270.2157 687.4062 688.2057 691.7669 693.5040 695.2919 698.0621 890.7058 891.8389 899.7353 -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 0.724976 -0.399523 -0.388697 -0.378227 -0.812987 0.512962 0.523653 0.464161 0.461524 0.459323 -0.871601 0.479137 -0.861319 0.434661 0.433301 0.464769 -0.875935 0.426208 -0.846323 0.441201 -0.834049 0.442785 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 4.2750 9.3995 9.3887 9.3782 8.8130 0.4870 0.4763 0.5358 0.5385 0.5407 8.8716 0.5209 8.8613 0.5653 0.5667 0.5352 8.8759 0.5738 8.8463 0.5588 8.8340 0.5572 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 0.7250 -0.3995 -0.3887 -0.3782 -0.8130 0.5130 0.5237 0.4642 0.4615 0.4593 -0.8716 0.4791 -0.8613 0.4347 0.4333 0.4648 -0.8759 0.4262 -0.8463 0.4412 -0.8340 0.4428 3.6359 1.0054 1.0241 1.0347 1.8164 0.7611 0.7465 0.7925 0.8112 0.7911 1.6878 0.7965 1.6944 0.7926 0.7939 0.8070 1.6584 0.7997 1.7082 0.7923 1.7213 0.7900 3.6359 1.0054 1.0241 1.0347 1.8164 0.7611 0.7465 0.7925 0.8112 0.7911 1.6878 0.7965 1.6944 0.7926 0.7939 0.8070 1.6584 0.7997 1.7082 0.7923 1.7213 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9424 0.9157 0.9497 0.7263 0.5373 0.5010 0.2164 0.2382 0.7217 0.6473 0.1632 0.7386 0.6125 0.7905 0.1810 0.7911 0.6489 0.1572 0.7982 0.7814 0.7810 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008015127 -781.621678378200 -8.98281 8.51879 -0.46403 -6.22501 5.90377 -0.32125 -3.42970 2.81260 -0.61711 0.83627 2.12562 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:.8083,.4436,.2096;-.16,.5863,1.2025;.6979,1.4668,-.7258;2.07,.3906,.7785;.5958,-.8517,-.5409;.618,-1.7054,.0113;-.117,-.8686,-1.2914;-1.0049,2.5028,-.5914;-2.7383,1.4056,-1.2457;1.9673,-.7452,2.6;-1.0499,-.8504,-2.4143;-1.8716,-.3286,-2.1982;.7501,-2.8989,.9699;1.4773,-3.4847,.749;-.6293,-.3962,-3.1484;.985,-2.4784,1.8302;-3.0895,.6444,-1.7631;-3.6758,1.0093,-2.4271;-1.9364,2.6273,-.369;-1.9779,2.3655,.5548;1.4381,-1.3839,3.0926;.6356,-.8974,3.3014; 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 671.3486466463 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 2.107e-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:.8083,.4436,.2096;-.16,.5863,1.2025;.6979,1.4668,-.7258;2.07,.3906,.7785;.5958,-.8517,-.5409;.618,-1.7054,.0113;-.117,-.8686,-1.2914;-1.0049,2.5028,-.5914;-2.7383,1.4056,-1.2457;1.9673,-.7452,2.6;-1.0499,-.8504,-2.4143;-1.8716,-.3286,-2.1982;.7501,-2.8989,.9699;1.4773,-3.4847,.749;-.6293,-.3962,-3.1484;.985,-2.4784,1.8302;-3.0895,.6444,-1.7631;-3.6758,1.0093,-2.4271;-1.9364,2.6273,-.369;-1.9779,2.3655,.5548;1.4381,-1.3839,3.0926;.6356,-.8974,3.3014; -781.68915316 671.34864665 -1453.03779981 -2421.67227987 968.63448006 -1558.70243019 777.01327703 2.00601776 46.000046183063 46.000046183063 92.000092366125 -49.232453940366 -4.185233657357 -53.417687597723 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 -681.7118 -681.5433 -681.5389 -531.2663 -530.9187 -530.9004 -530.8458 -530.7136 -530.4808 -192.2623 -35.6403 -34.4064 -34.2481 -31.6522 -31.1055 -30.9263 -30.7373 -30.5499 -30.2252 -17.8215 -17.7464 -16.8482 -16.8008 -16.5921 -16.4842 -16.4105 -15.9622 -15.2151 -15.0447 -13.7794 -13.3936 -13.2259 -12.9697 -12.6020 -12.5821 -12.2787 -12.2165 -11.9654 -11.7728 -11.4948 -11.1600 -10.8733 -10.6510 -10.5001 -10.4519 -10.3123 2.7221 3.0733 3.7920 4.1051 4.3313 5.5735 6.0204 6.5733 7.6330 7.7809 8.0733 8.5478 8.8030 9.2101 9.9157 10.4732 11.2740 13.1413 14.4354 15.0746 21.6257 22.3792 22.5191 22.7413 23.3255 23.5519 24.0019 24.6029 25.0372 25.1488 25.9847 26.4358 26.6798 26.7282 27.0917 27.9242 28.2324 28.5826 29.7949 30.0353 30.2585 30.7231 31.0776 31.2785 31.7532 31.9153 32.1775 32.4798 32.5382 32.9948 33.4304 33.7343 33.8497 34.0447 34.4575 34.7838 35.0360 35.7862 36.4535 37.1381 37.5482 37.7519 38.1116 39.9217 40.8038 41.3217 41.9043 45.2254 45.8397 46.0130 46.7772 47.1170 47.4605 47.7027 47.8713 47.9001 47.9386 48.0869 48.1941 48.2565 48.4244 48.5135 48.6006 48.7280 48.8459 49.0128 49.1559 49.4977 49.7317 51.8338 52.0138 52.4914 52.9641 53.2712 53.6727 56.1997 57.5871 59.8796 65.1369 65.9741 67.0584 67.3610 68.1795 68.6354 69.0874 69.4904 69.9461 72.3807 72.8148 73.9969 74.4722 76.0366 76.8550 80.0559 82.4097 88.2800 89.0006 89.3555 270.2131 687.4038 688.2027 691.7673 693.5088 695.2927 698.0606 890.7047 891.8394 899.7344 -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 0.724994 -0.399558 -0.388717 -0.378212 -0.812987 0.512982 0.523655 0.464176 0.461509 0.459322 -0.871595 0.479125 -0.861328 0.434663 0.433297 0.464786 -0.875936 0.426206 -0.846341 0.441183 -0.834040 0.442815 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 4.2750 9.3996 9.3887 9.3782 8.8130 0.4870 0.4763 0.5358 0.5385 0.5407 8.8716 0.5209 8.8613 0.5653 0.5667 0.5352 8.8759 0.5738 8.8463 0.5588 8.8340 0.5572 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 0.7250 -0.3996 -0.3887 -0.3782 -0.8130 0.5130 0.5237 0.4642 0.4615 0.4593 -0.8716 0.4791 -0.8613 0.4347 0.4333 0.4648 -0.8759 0.4262 -0.8463 0.4412 -0.8340 0.4428 3.6358 1.0054 1.0241 1.0347 1.8165 0.7610 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6944 0.7926 0.7939 0.8070 1.6583 0.7997 1.7082 0.7923 1.7213 0.7900 3.6358 1.0054 1.0241 1.0347 1.8165 0.7610 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6944 0.7926 0.7939 0.8070 1.6583 0.7997 1.7082 0.7923 1.7213 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9423 0.9157 0.9498 0.7263 0.5372 0.5011 0.2164 0.2381 0.7217 0.6473 0.1632 0.7387 0.6125 0.7905 0.1810 0.7911 0.6489 0.1573 0.7982 0.7814 0.7810 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008015018 -781.621686270694 -8.98216 8.52025 -0.46191 -6.22204 5.90162 -0.32041 -3.42605 2.81036 -0.61568 0.83372 2.11915 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:.8083,.4431,.2091;-.1601,.5855,1.202;.6975,1.4664,-.7262;2.07,.3906,.7781;.5962,-.8522,-.5415;.6189,-1.7058,.0109;-.1172,-.8693,-1.2914;-1.0045,2.5025,-.591;-2.7379,1.4066,-1.2464;1.966,-.7442,2.6008;-1.0506,-.8505,-2.4141;-1.8722,-.3285,-2.1981;.7515,-2.899,.9696;1.4791,-3.4846,.7497;-.63,-.3963,-3.1482;.9853,-2.4779,1.8298;-3.0898,.6452,-1.7629;-3.6761,1.0099,-2.4271;-1.9359,2.6275,-.3687;-1.9777,2.3656,.555;1.4373,-1.3838,3.0928;.6346,-.898,3.3023; 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 671.3501874731 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 2.108e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;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:.8083,.4431,.2091;-.1601,.5855,1.202;.6975,1.4664,-.7262;2.07,.3906,.7781;.5962,-.8522,-.5415;.6189,-1.7058,.0109;-.1172,-.8693,-1.2914;-1.0045,2.5025,-.591;-2.7379,1.4066,-1.2464;1.966,-.7442,2.6008;-1.0506,-.8505,-2.4141;-1.8722,-.3285,-2.1981;.7515,-2.899,.9696;1.4791,-3.4846,.7497;-.63,-.3963,-3.1482;.9853,-2.4779,1.8298;-3.0898,.6452,-1.7629;-3.6761,1.0099,-2.4271;-1.9359,2.6275,-.3687;-1.9777,2.3656,.555;1.4373,-1.3838,3.0928;.6346,-.898,3.3023; -781.68915375 671.35018747 -1453.03934122 -2421.67607646 968.63673524 -1558.70250172 777.01334797 2.00601766 46.000046178679 46.000046178679 92.000092357359 -49.232462430759 -4.185233282433 -53.417695713191 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 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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 -681.7109 -681.5439 -681.5407 -531.2654 -530.9163 -530.9032 -530.8442 -530.7114 -530.4795 -192.2620 -35.6402 -34.4064 -34.2479 -31.6516 -31.1054 -30.9254 -30.7366 -30.5497 -30.2244 -17.8214 -17.7454 -16.8467 -16.8014 -16.5921 -16.4834 -16.4092 -15.9617 -15.2148 -15.0446 -13.7793 -13.3935 -13.2256 -12.9692 -12.6021 -12.5814 -12.2785 -12.2161 -11.9650 -11.7726 -11.4948 -11.1596 -10.8732 -10.6505 -10.5004 -10.4502 -10.3117 2.7226 3.0734 3.7928 4.1047 4.3317 5.5732 6.0215 6.5738 7.6342 7.7818 8.0729 8.5482 8.8040 9.2108 9.9172 10.4727 11.2740 13.1412 14.4350 15.0753 21.6250 22.3786 22.5196 22.7426 23.3261 23.5544 24.0015 24.6026 25.0387 25.1495 25.9859 26.4350 26.6815 26.7275 27.0920 27.9254 28.2324 28.5825 29.7956 30.0363 30.2576 30.7244 31.0789 31.2813 31.7547 31.9149 32.1778 32.4793 32.5388 32.9951 33.4319 33.7339 33.8498 34.0463 34.4576 34.7843 35.0363 35.7861 36.4536 37.1384 37.5489 37.7509 38.1108 39.9179 40.8015 41.3220 41.9030 45.2248 45.8413 46.0138 46.7778 47.1174 47.4615 47.7031 47.8711 47.9009 47.9393 48.0869 48.1951 48.2569 48.4246 48.5146 48.6008 48.7277 48.8456 49.0129 49.1556 49.4982 49.7342 51.8344 52.0149 52.4920 52.9651 53.2731 53.6719 56.2005 57.5893 59.8799 65.1374 65.9770 67.0601 67.3609 68.1807 68.6353 69.0891 69.4946 69.9455 72.3804 72.8183 74.0002 74.4724 76.0360 76.8530 80.0505 82.4111 88.2796 89.0016 89.3556 270.2125 687.4048 688.2041 691.7697 693.5106 695.2933 698.0604 890.7049 891.8390 899.7342 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 0.724987 -0.399592 -0.388712 -0.378207 -0.812973 0.513020 0.523660 0.464179 0.461507 0.459332 -0.871585 0.479099 -0.861382 0.434695 0.433279 0.464816 -0.875927 0.426171 -0.846346 0.441169 -0.833986 0.442796 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 4.2750 9.3996 9.3887 9.3782 8.8130 0.4870 0.4763 0.5358 0.5385 0.5407 8.8716 0.5209 8.8614 0.5653 0.5667 0.5352 8.8759 0.5738 8.8463 0.5588 8.8340 0.5572 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 0.7250 -0.3996 -0.3887 -0.3782 -0.8130 0.5130 0.5237 0.4642 0.4615 0.4593 -0.8716 0.4791 -0.8614 0.4347 0.4333 0.4648 -0.8759 0.4262 -0.8463 0.4412 -0.8340 0.4428 3.6359 1.0053 1.0241 1.0347 1.8165 0.7610 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6943 0.7926 0.7939 0.8070 1.6583 0.7997 1.7082 0.7923 1.7214 0.7900 3.6359 1.0053 1.0241 1.0347 1.8165 0.7610 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6943 0.7926 0.7939 0.8070 1.6583 0.7997 1.7082 0.7923 1.7214 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9423 0.9157 0.9498 0.7263 0.5372 0.5012 0.2164 0.2380 0.7217 0.6473 0.1632 0.7387 0.6126 0.7905 0.1810 0.7911 0.6488 0.1573 0.7983 0.7814 0.7810 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008014818 -781.621686105235 -8.98169 8.52033 -0.46137 -6.21833 5.89773 -0.32060 -3.42110 2.80785 -0.61325 0.83170 2.11401 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:.8082,.4429,.2089;-.1604,.5851,1.2015;.6977,1.4662,-.7264;2.0698,.3902,.7781;.5964,-.8525,-.5418;.6194,-1.706,.0106;-.1173,-.8695,-1.2914;-1.0042,2.5025,-.591;-2.7383,1.4066,-1.2456;1.9651,-.7437,2.6008;-1.0511,-.8508,-2.414;-1.8725,-.3287,-2.1979;.7524,-2.8989,.9696;1.4803,-3.4843,.7498;-.6305,-.3966,-3.148;.9858,-2.478,1.8301;-3.0899,.6457,-1.7632;-3.6759,1.011,-2.4272;-1.9356,2.6276,-.3686;-1.9774,2.3657,.5551;1.437,-1.3834,3.0931;.6337,-.8983,3.3021; 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 671.3536558433 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 2.108e-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:.8082,.4429,.2089;-.1604,.5851,1.2015;.6977,1.4662,-.7264;2.0698,.3902,.7781;.5964,-.8525,-.5418;.6194,-1.706,.0106;-.1173,-.8695,-1.2914;-1.0042,2.5025,-.591;-2.7383,1.4066,-1.2456;1.9651,-.7437,2.6008;-1.0511,-.8508,-2.414;-1.8725,-.3287,-2.1979;.7524,-2.8989,.9696;1.4803,-3.4843,.7498;-.6305,-.3966,-3.148;.9858,-2.478,1.8301;-3.0899,.6457,-1.7632;-3.6759,1.011,-2.4272;-1.9356,2.6276,-.3686;-1.9774,2.3657,.5551;1.437,-1.3834,3.0931;.6337,-.8983,3.3021; -781.68916151 671.35365584 -1453.04281736 -2421.68246777 968.63965041 -1558.70254431 777.01338280 2.00601763 46.000045648567 46.000045648567 92.000091297133 -49.232461229756 -4.185233383757 -53.417694613514 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 -681.7115 -681.5439 -681.5404 -531.2667 -530.9180 -530.9015 -530.8439 -530.7119 -530.4805 -192.2625 -35.6408 -34.4067 -34.2486 -31.6520 -31.1055 -30.9255 -30.7367 -30.5498 -30.2244 -17.8219 -17.7456 -16.8463 -16.8015 -16.5926 -16.4831 -16.4097 -15.9622 -15.2152 -15.0449 -13.7797 -13.3938 -13.2258 -12.9701 -12.6024 -12.5817 -12.2787 -12.2164 -11.9652 -11.7723 -11.4952 -11.1604 -10.8735 -10.6507 -10.5004 -10.4508 -10.3113 2.7225 3.0734 3.7928 4.1047 4.3322 5.5735 6.0216 6.5735 7.6340 7.7806 8.0722 8.5479 8.8043 9.2100 9.9166 10.4724 11.2731 13.1409 14.4348 15.0752 21.6249 22.3783 22.5191 22.7419 23.3260 23.5543 24.0006 24.6029 25.0386 25.1493 25.9868 26.4346 26.6799 26.7274 27.0923 27.9248 28.2319 28.5818 29.7953 30.0357 30.2572 30.7239 31.0788 31.2809 31.7549 31.9143 32.1773 32.4790 32.5393 32.9944 33.4318 33.7351 33.8490 34.0472 34.4566 34.7842 35.0364 35.7857 36.4526 37.1372 37.5483 37.7513 38.1107 39.9189 40.8022 41.3221 41.9029 45.2249 45.8408 46.0135 46.7785 47.1170 47.4612 47.7027 47.8710 47.9011 47.9394 48.0863 48.1947 48.2574 48.4248 48.5146 48.6011 48.7281 48.8450 49.0124 49.1561 49.4973 49.7334 51.8335 52.0149 52.4918 52.9651 53.2739 53.6724 56.2012 57.5871 59.8794 65.1385 65.9777 67.0628 67.3601 68.1777 68.6348 69.0874 69.4913 69.9450 72.3813 72.8179 73.9964 74.4714 76.0355 76.8515 80.0455 82.4112 88.2794 89.0018 89.3560 270.2122 687.4046 688.2038 691.7688 693.5083 695.2901 698.0591 890.7044 891.8402 899.7347 -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 0.724956 -0.399613 -0.388692 -0.378175 -0.812956 0.513051 0.523655 0.464192 0.461507 0.459341 -0.871586 0.479103 -0.861382 0.434704 0.433272 0.464817 -0.875954 0.426183 -0.846356 0.441150 -0.834004 0.442785 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 4.2750 9.3996 9.3887 9.3782 8.8130 0.4869 0.4763 0.5358 0.5385 0.5407 8.8716 0.5209 8.8614 0.5653 0.5667 0.5352 8.8760 0.5738 8.8464 0.5588 8.8340 0.5572 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 0.7250 -0.3996 -0.3887 -0.3782 -0.8130 0.5131 0.5237 0.4642 0.4615 0.4593 -0.8716 0.4791 -0.8614 0.4347 0.4333 0.4648 -0.8760 0.4262 -0.8464 0.4412 -0.8340 0.4428 3.6359 1.0053 1.0241 1.0348 1.8166 0.7609 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6943 0.7925 0.7939 0.8070 1.6583 0.7997 1.7082 0.7923 1.7214 0.7900 3.6359 1.0053 1.0241 1.0348 1.8166 0.7609 0.7465 0.7925 0.8113 0.7910 1.6878 0.7965 1.6943 0.7925 0.7939 0.8070 1.6583 0.7997 1.7082 0.7923 1.7214 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9422 0.9157 0.9498 0.7263 0.5371 0.5012 0.2164 0.2380 0.7216 0.6473 0.1632 0.7386 0.6126 0.7905 0.1809 0.7911 0.6488 0.1573 0.7983 0.7814 0.7810 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008014885 -781.621687590910 -8.98166 8.51966 -0.46200 -6.21621 5.89545 -0.32077 -3.41876 2.80656 -0.61219 0.83133 2.11308 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:.8082,.4429,.2089;-.1604,.5851,1.2015;.6977,1.4662,-.7264;2.0698,.3902,.7781;.5964,-.8525,-.5418;.6194,-1.706,.0106;-.1173,-.8695,-1.2914;-1.0042,2.5025,-.591;-2.7383,1.4066,-1.2456;1.9651,-.7437,2.6008;-1.0511,-.8508,-2.414;-1.8725,-.3287,-2.1979;.7524,-2.8989,.9696;1.4803,-3.4843,.7498;-.6305,-.3966,-3.148;.9858,-2.478,1.8301;-3.0899,.6457,-1.7632;-3.6759,1.011,-2.4272;-1.9356,2.6276,-.3686;-1.9774,2.3657,.5551;1.437,-1.3834,3.0931;.6337,-.8983,3.3021; 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 671.3536558433 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 2.108e-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 0.019 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 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