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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0649,-.6181,-.4971;-.886,.1521,.293;.7408,.2199,-1.3183;.7628,-1.4433,.2484;-.9242,-1.446,-1.3991;-2.0857,-1.5146,-1.291;1.896,1.0396,-.6874;4.1795,-.818,1.2503;.6494,3.4741,1.2546;-4.287,-1.4109,1.854;2.6032,1.4601,-.1221;2.2075,2.248,.3896;-3.2886,-1.5964,-1.154;-3.7841,-1.0749,-1.7953;2.9627,.7287,.5192;-3.5721,-1.3204,-.2257;1.6042,3.4051,1.1601;1.9411,4.2945,1.0169;3.3285,-.3918,1.3888;2.6514,-1.0778,1.3406;-3.8837,-.818,1.214;-3.1257,-.4109,1.6438;-.5156,-2.2469,-1.7469; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.5646385451 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.920e-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 0.011 sec Total time needed 0.019 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0649,-.6181,-.4971;-.886,.1521,.293;.7408,.2199,-1.3183;.7628,-1.4433,.2484;-.9242,-1.446,-1.3991;-2.0857,-1.5146,-1.291;1.896,1.0396,-.6874;4.1795,-.818,1.2503;.6494,3.4741,1.2546;-4.287,-1.4109,1.854;2.6032,1.4601,-.1221;2.2075,2.248,.3896;-3.2886,-1.5964,-1.154;-3.7841,-1.0749,-1.7953;2.9627,.7287,.5192;-3.5721,-1.3204,-.2257;1.6042,3.4051,1.1601;1.9411,4.2945,1.0169;3.3285,-.3918,1.3888;2.6514,-1.0778,1.3406;-3.8837,-.818,1.214;-3.1257,-.4109,1.6438;-.5156,-2.2469,-1.7469; -782.04832322 659.56463855 -1441.61296176 -2384.79227113 943.17930937 -1559.38072880 777.33240558 2.00606680 46.000018640667 46.000018640667 92.000037281334 -49.270244573401 -4.187664643471 -53.457909216871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.5708 -685.1831 -685.1179 -535.8241 -535.1461 -535.0905 -534.9649 -534.9489 -534.6640 -195.9570 -39.3483 -38.1111 -37.9390 -36.2981 -35.6455 -35.0568 -34.8421 -34.7531 -34.4266 -22.0335 -21.8068 -21.5581 -21.2005 -21.0968 -20.8952 -20.7385 -20.4727 -19.7082 -18.9960 -18.7086 -17.8134 -17.4466 -16.7572 -16.5599 -16.4966 -16.4024 -16.0305 -15.8362 -15.7173 -15.5047 -15.1186 -14.9518 -14.9043 -14.6790 -14.5880 -14.4298 -0.8914 -0.6476 -0.2817 0.1992 0.7318 1.6207 1.8535 1.9592 2.1548 4.0367 4.2575 4.4114 4.7343 5.5152 5.9784 6.0504 6.9355 8.1678 8.9003 10.2710 11.3022 16.8755 17.9484 18.2001 18.5802 18.7139 19.1670 19.3069 19.6893 20.6814 20.9683 21.7993 21.8680 22.1589 22.5074 22.6839 22.8503 23.3286 23.5873 24.3012 25.0194 25.7521 26.4303 26.7541 27.3899 27.5073 27.8332 28.0635 28.4379 28.4963 28.9419 29.0784 29.3532 29.7857 30.2176 30.5068 30.8093 31.4458 31.4827 32.0395 32.4045 33.0624 33.5144 34.0131 34.3157 35.7467 36.5586 36.9397 39.3042 41.5633 41.7504 41.9799 42.4839 43.0654 43.5090 43.6391 43.7519 43.8681 43.9108 44.0697 44.1746 44.2551 44.4613 44.5649 45.1026 45.2376 45.4656 45.6929 45.8188 46.2693 46.8062 47.0851 47.6113 48.5672 48.7868 49.1745 49.7189 52.2839 56.7487 60.7683 61.0764 61.3935 61.5490 62.3472 64.2240 64.9595 66.5034 67.9929 68.3391 68.6806 69.5263 69.8453 72.6563 74.4630 75.5564 77.8811 78.6560 83.9885 85.1612 85.5574 266.8944 683.5175 683.8229 686.8800 689.6913 693.1142 693.8690 886.5692 887.2261 895.2427 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757606 -0.371045 -0.400881 -0.379819 -0.764363 0.544900 0.524058 0.469645 0.468312 0.463922 -0.870472 0.514014 -0.861425 0.475189 0.514282 0.503404 -0.826675 0.471642 -0.833002 0.477476 -0.826820 0.463839 0.486211 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2424 9.3710 9.4009 9.3798 8.7644 0.4551 0.4759 0.5304 0.5317 0.5361 8.8705 0.4860 8.8614 0.5248 0.4857 0.4966 8.8267 0.5284 8.8330 0.5225 8.8268 0.5362 0.5138 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 1.0000 0.7576 -0.3710 -0.4009 -0.3798 -0.7644 0.5449 0.5241 0.4696 0.4683 0.4639 -0.8705 0.5140 -0.8614 0.4752 0.5143 0.5034 -0.8267 0.4716 -0.8330 0.4775 -0.8268 0.4638 0.4862 3.5699 1.0367 1.0122 1.0320 1.8733 0.7046 0.7497 0.7641 0.7645 0.7684 1.7358 0.7613 1.7226 0.7602 0.7590 0.7712 1.7404 0.7616 1.7439 0.7713 1.7348 0.7730 0.7487 3.5699 1.0367 1.0122 1.0320 1.8733 0.7046 0.7497 0.7641 0.7645 0.7684 1.7358 0.7613 1.7226 0.7602 0.7590 0.7712 1.7404 0.7616 1.7439 0.7713 1.7348 0.7730 0.7487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.8157 0.9541 0.7448 0.1553 0.3526 0.7355 0.3437 0.5873 0.7618 0.7625 0.7667 0.5533 0.5255 0.2048 0.7560 0.5742 0.2315 0.1920 0.7598 0.7273 0.7591 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007453342 -781.984820090760 -1.41770 1.10667 -0.31103 4.01820 -3.38386 0.63434 4.37612 -3.67400 0.70212 0.99604 2.53173 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0662,-.6187,-.4974;-.8872,.1516,.2926;.7406,.2189,-1.318;.7602,-1.4447,.2487;-.9253,-1.4456,-1.4006;-2.0865,-1.5128,-1.2905;1.8933,1.0396,-.6866;4.1812,-.8154,1.2534;.6516,3.4776,1.255;-4.286,-1.4121,1.8527;2.6015,1.4598,-.1223;2.2067,2.2471,.3911;-3.2893,-1.5968,-1.1543;-3.7849,-1.0753,-1.7952;2.9628,.7273,.5171;-3.5718,-1.3211,-.2257;1.605,3.4057,1.1585;1.9449,4.2939,1.017;3.3291,-.3902,1.3898;2.6533,-1.0777,1.3431;-3.8823,-.8186,1.2137;-3.1238,-.4128,1.6434;-.5173,-2.2457,-1.7488; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.5830867301 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.916e-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 0.009 sec Total time needed 0.016 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0662,-.6187,-.4974;-.8872,.1516,.2926;.7406,.2189,-1.318;.7602,-1.4447,.2487;-.9253,-1.4456,-1.4006;-2.0865,-1.5128,-1.2905;1.8933,1.0396,-.6866;4.1812,-.8154,1.2534;.6516,3.4776,1.255;-4.286,-1.4121,1.8527;2.6015,1.4598,-.1223;2.2067,2.2471,.3911;-3.2893,-1.5968,-1.1543;-3.7849,-1.0753,-1.7952;2.9628,.7273,.5171;-3.5718,-1.3211,-.2257;1.605,3.4057,1.1585;1.9449,4.2939,1.017;3.3291,-.3902,1.3898;2.6533,-1.0777,1.3431;-3.8823,-.8186,1.2137;-3.1238,-.4128,1.6434;-.5173,-2.2457,-1.7488; -782.04830714 659.58308673 -1441.63139387 -2384.82950417 943.19811031 -1559.38624422 777.33793708 2.00605962 46.000019588773 46.000019588773 92.000039177546 -49.270975095710 -4.187741351699 -53.458716447409 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.5704 -685.1791 -685.1182 -535.8178 -535.1443 -535.0898 -534.9690 -534.9462 -534.6640 -195.9549 -39.3476 -38.1112 -37.9369 -36.2928 -35.6472 -35.0644 -34.8441 -34.7557 -34.4281 -22.0328 -21.8047 -21.5610 -21.1989 -21.0988 -20.9062 -20.7394 -20.4766 -19.7065 -18.9946 -18.7077 -17.8151 -17.4461 -16.7567 -16.5587 -16.4952 -16.4019 -16.0265 -15.8353 -15.7158 -15.5037 -15.1171 -14.9529 -14.9049 -14.6815 -14.5878 -14.4306 -0.8872 -0.6447 -0.2845 0.2043 0.7370 1.6271 1.8548 1.9615 2.1520 4.0428 4.2599 4.4128 4.7338 5.5196 5.9863 6.0586 6.9458 8.1644 8.9031 10.2728 11.3067 16.8752 17.9494 18.2005 18.5840 18.7154 19.1676 19.3039 19.6896 20.6804 20.9647 21.7981 21.8738 22.1575 22.5073 22.6839 22.8503 23.3263 23.5914 24.3016 25.0281 25.7539 26.4308 26.7551 27.3853 27.5068 27.8386 28.0701 28.4405 28.4996 28.9419 29.0799 29.3530 29.7851 30.2171 30.5108 30.8033 31.4506 31.4906 32.0395 32.4061 33.0698 33.5220 34.0171 34.3095 35.7449 36.5525 36.9371 39.3180 41.5665 41.7517 41.9814 42.4904 43.0688 43.5105 43.6412 43.7507 43.8632 43.9093 44.0692 44.1740 44.2534 44.4622 44.5680 45.1047 45.2380 45.4638 45.6975 45.8189 46.2747 46.8096 47.0840 47.6190 48.5611 48.7905 49.1807 49.7213 52.2855 56.7499 60.7802 61.0927 61.3989 61.5387 62.3536 64.2297 64.9684 66.5100 68.0177 68.3332 68.6888 69.5522 69.8671 72.6732 74.4988 75.5748 77.8801 78.6590 83.9932 85.1675 85.5544 266.8935 683.5194 683.8285 686.8806 689.6979 693.1273 693.8865 886.5728 887.2311 895.2461 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757445 -0.371083 -0.400908 -0.379677 -0.764452 0.544938 0.524110 0.469688 0.468442 0.463936 -0.870673 0.514182 -0.861424 0.475178 0.514212 0.503357 -0.826964 0.471737 -0.832816 0.477459 -0.826844 0.463904 0.486253 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2426 9.3711 9.4009 9.3797 8.7645 0.4551 0.4759 0.5303 0.5316 0.5361 8.8707 0.4858 8.8614 0.5248 0.4858 0.4966 8.8270 0.5283 8.8328 0.5225 8.8268 0.5361 0.5137 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 1.0000 0.7574 -0.3711 -0.4009 -0.3797 -0.7645 0.5449 0.5241 0.4697 0.4684 0.4639 -0.8707 0.5142 -0.8614 0.4752 0.5142 0.5034 -0.8270 0.4717 -0.8328 0.4775 -0.8268 0.4639 0.4863 3.5701 1.0366 1.0121 1.0321 1.8731 0.7045 0.7496 0.7641 0.7644 0.7684 1.7356 0.7610 1.7226 0.7602 0.7590 0.7712 1.7400 0.7616 1.7441 0.7712 1.7348 0.7730 0.7487 3.5701 1.0366 1.0121 1.0321 1.8731 0.7045 0.7496 0.7641 0.7644 0.7684 1.7356 0.7610 1.7226 0.7602 0.7590 0.7712 1.7400 0.7616 1.7441 0.7712 1.7348 0.7730 0.7487 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9867 0.8155 0.9547 0.7449 0.1554 0.3524 0.7354 0.3438 0.5871 0.7617 0.7624 0.7667 0.5532 0.5255 0.2046 0.7560 0.5741 0.2315 0.1921 0.7597 0.7276 0.7590 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007453331 -781.984827842352 -1.40216 1.09889 -0.30327 4.02509 -3.38936 0.63573 4.38122 -3.67180 0.70943 0.99971 2.54105 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0684,-.6193,-.4975;-.8903,.1506,.2919;.739,.2186,-1.3173;.7572,-1.4452,.2494;-.9266,-1.4456,-1.4024;-2.0876,-1.5147,-1.2919;1.8917,1.0369,-.6864;4.1836,-.8118,1.256;.6547,3.4832,1.2562;-4.2842,-1.4141,1.8517;2.5991,1.4588,-.122;2.2033,2.2473,.3888;-3.2906,-1.5965,-1.1548;-3.7858,-1.0748,-1.7957;2.9596,.7278,.5198;-3.5717,-1.3202,-.2258;1.6071,3.4069,1.1568;1.9517,4.2934,1.017;3.3299,-.3891,1.391;2.6564,-1.0789,1.3459;-3.8802,-.8197,1.2139;-3.1208,-.4155,1.6436;-.5177,-2.2444,-1.7519; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.5834435629 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.918e-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 0.009 sec Total time needed 0.015 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0684,-.6193,-.4975;-.8903,.1506,.2919;.739,.2186,-1.3173;.7572,-1.4452,.2494;-.9266,-1.4456,-1.4024;-2.0876,-1.5147,-1.2919;1.8917,1.0369,-.6864;4.1836,-.8118,1.256;.6547,3.4832,1.2562;-4.2842,-1.4141,1.8517;2.5991,1.4588,-.122;2.2033,2.2473,.3888;-3.2906,-1.5965,-1.1548;-3.7858,-1.0748,-1.7957;2.9596,.7278,.5198;-3.5717,-1.3202,-.2258;1.6071,3.4069,1.1568;1.9517,4.2934,1.017;3.3299,-.3891,1.391;2.6564,-1.0789,1.3459;-3.8802,-.8197,1.2139;-3.1208,-.4155,1.6436;-.5177,-2.2444,-1.7519; -782.04828955 659.58344356 -1441.63173312 -2384.83470115 943.20296804 -1559.38714144 777.33885188 2.00605841 46.000021252641 46.000021252641 92.000042505282 -49.271169728871 -4.187776271489 -53.458946000360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.5702 -685.1763 -685.1164 -535.8126 -535.1390 -535.0869 -534.9713 -534.9432 -534.6612 -195.9535 -39.3464 -38.1109 -37.9342 -36.2874 -35.6435 -35.0666 -34.8446 -34.7547 -34.4257 -22.0314 -21.8025 -21.5585 -21.1959 -21.0969 -20.9114 -20.7403 -20.4774 -19.7044 -18.9929 -18.7057 -17.8151 -17.4431 -16.7543 -16.5557 -16.4933 -16.4004 -16.0227 -15.8335 -15.7131 -15.5009 -15.1151 -14.9519 -14.9027 -14.6821 -14.5866 -14.4287 -0.8846 -0.6414 -0.2872 0.2075 0.7404 1.6310 1.8551 1.9652 2.1485 4.0437 4.2673 4.4142 4.7356 5.5233 5.9950 6.0646 6.9462 8.1631 8.9068 10.2728 11.3092 16.8741 17.9480 18.2022 18.5852 18.7143 19.1685 19.3066 19.6919 20.6794 20.9635 21.7972 21.8731 22.1568 22.5086 22.6838 22.8488 23.3198 23.5923 24.3012 25.0327 25.7568 26.4369 26.7572 27.3878 27.5087 27.8372 28.0841 28.4376 28.4996 28.9399 29.0819 29.3586 29.7899 30.2174 30.5154 30.8022 31.4499 31.4973 32.0429 32.4072 33.0770 33.5290 34.0222 34.3015 35.7458 36.5389 36.9403 39.3324 41.5685 41.7548 41.9869 42.4992 43.0716 43.5156 43.6436 43.7517 43.8607 43.9101 44.0738 44.1798 44.2525 44.4629 44.5705 45.1056 45.2368 45.4625 45.7028 45.8223 46.2792 46.8109 47.0834 47.6249 48.5585 48.7968 49.1880 49.7206 52.2879 56.7480 60.7946 61.1001 61.4043 61.5294 62.3491 64.2316 64.9777 66.5116 68.0232 68.3327 68.6967 69.5789 69.8748 72.6929 74.5260 75.6114 77.8785 78.6619 83.9937 85.1742 85.5526 266.8932 683.5204 683.8331 686.8803 689.7090 693.1455 693.8888 886.5777 887.2361 895.2476 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757393 -0.371042 -0.400993 -0.379560 -0.764452 0.544902 0.524154 0.469789 0.468532 0.463928 -0.870909 0.514152 -0.861526 0.475154 0.514327 0.503406 -0.827009 0.471778 -0.832758 0.477414 -0.826853 0.463978 0.486196 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2426 9.3710 9.4010 9.3796 8.7645 0.4551 0.4758 0.5302 0.5315 0.5361 8.8709 0.4858 8.8615 0.5248 0.4857 0.4966 8.8270 0.5282 8.8328 0.5226 8.8269 0.5360 0.5138 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 1.0000 0.7574 -0.3710 -0.4010 -0.3796 -0.7645 0.5449 0.5242 0.4698 0.4685 0.4639 -0.8709 0.5142 -0.8615 0.4752 0.5143 0.5034 -0.8270 0.4718 -0.8328 0.4774 -0.8269 0.4640 0.4862 3.5702 1.0367 1.0120 1.0322 1.8732 0.7046 0.7495 0.7640 0.7643 0.7684 1.7353 0.7610 1.7224 0.7602 0.7588 0.7712 1.7400 0.7615 1.7440 0.7711 1.7348 0.7730 0.7487 3.5702 1.0367 1.0120 1.0322 1.8732 0.7046 0.7495 0.7640 0.7643 0.7684 1.7353 0.7610 1.7224 0.7602 0.7588 0.7712 1.7400 0.7615 1.7440 0.7711 1.7348 0.7730 0.7487 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9867 0.8151 0.9554 0.7447 0.1556 0.3525 0.7355 0.3438 0.5868 0.7616 0.7623 0.7667 0.5531 0.5256 0.2047 0.7560 0.5739 0.2311 0.1922 0.7597 0.7280 0.7589 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007452553 -781.984838230266 -1.37680 1.08444 -0.29237 4.03038 -3.39262 0.63777 4.38332 -3.66902 0.71430 1.00122 2.54491 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0708,-.6203,-.4979;-.8935,.1495,.2909;.7372,.2178,-1.3171;.754,-1.4459,.2497;-.9285,-1.4455,-1.4044;-2.0895,-1.5157,-1.2937;1.887,1.0357,-.6848;4.1856,-.8069,1.2607;.658,3.4911,1.2566;-4.2811,-1.4172,1.8514;2.5959,1.4574,-.1217;2.2022,2.2467,.3898;-3.2925,-1.5965,-1.1556;-3.7875,-1.0743,-1.7964;2.9578,.7266,.5194;-3.5726,-1.3199,-.2262;1.6104,3.4092,1.1556;1.9606,4.2937,1.016;3.3301,-.3873,1.3931;2.6596,-1.08,1.3498;-3.8776,-.8217,1.2142;-3.1168,-.4192,1.6432;-.5187,-2.2433,-1.7562; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.5473016789 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.919e-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 0.020 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0708,-.6203,-.4979;-.8935,.1495,.2909;.7372,.2178,-1.3171;.754,-1.4459,.2497;-.9285,-1.4455,-1.4044;-2.0895,-1.5157,-1.2937;1.887,1.0357,-.6848;4.1856,-.8069,1.2607;.658,3.4911,1.2566;-4.2811,-1.4172,1.8514;2.5959,1.4574,-.1217;2.2022,2.2467,.3898;-3.2925,-1.5965,-1.1556;-3.7875,-1.0743,-1.7964;2.9578,.7266,.5194;-3.5726,-1.3199,-.2262;1.6104,3.4092,1.1556;1.9606,4.2937,1.016;3.3301,-.3873,1.3931;2.6596,-1.08,1.3498;-3.8776,-.8217,1.2142;-3.1168,-.4192,1.6432;-.5187,-2.2433,-1.7562; -782.04827487 659.54730168 -1441.59557655 -2384.77106087 943.17548431 -1559.38462611 777.33635124 2.00606163 46.000023062409 46.000023062409 92.000046124817 -49.270909342990 -4.187772297153 -53.458681640142 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-17.8134 -17.4392 -16.7515 -16.5522 -16.4901 -16.3982 -16.0166 -15.8306 -15.7098 -15.4975 -15.1121 -14.9501 -14.8992 -14.6830 -14.5838 -14.4269 -0.8842 -0.6396 -0.2903 0.2079 0.7408 1.6313 1.8537 1.9683 2.1454 4.0469 4.2732 4.4148 4.7353 5.5261 6.0024 6.0768 6.9473 8.1634 8.9107 10.2735 11.3136 16.8782 17.9465 18.2044 18.5867 18.7166 19.1672 19.3046 19.6923 20.6777 20.9605 21.7945 21.8682 22.1557 22.5079 22.6823 22.8473 23.3168 23.5909 24.2984 25.0350 25.7571 26.4450 26.7569 27.3821 27.5074 27.8430 28.0921 28.4367 28.5005 28.9373 29.0824 29.3629 29.7909 30.2200 30.5202 30.7948 31.4531 31.5075 32.0447 32.4104 33.0881 33.5441 34.0285 34.2937 35.7428 36.5273 36.9520 39.3534 41.5720 41.7575 41.9928 42.5088 43.0767 43.5212 43.6473 43.7536 43.8626 43.9105 44.0767 44.1824 44.2521 44.4654 44.5743 45.1070 45.2354 45.4633 45.7083 45.8250 46.2889 46.8127 47.0812 47.6331 48.5552 48.8034 49.1965 49.7218 52.2897 56.7472 60.8046 61.0925 61.4056 61.5214 62.3417 64.2327 64.9855 66.5185 68.0084 68.3359 68.6994 69.6042 69.8726 72.7005 74.5500 75.6504 77.8777 78.6622 83.9976 85.1814 85.5533 266.8933 683.5194 683.8365 686.8771 689.7158 693.1626 693.8922 886.5844 887.2429 895.2514 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757371 -0.371067 -0.401124 -0.379321 -0.764484 0.544844 0.524310 0.469814 0.468649 0.463936 -0.871204 0.514198 -0.861544 0.475099 0.514310 0.503440 -0.827141 0.471815 -0.832589 0.477367 -0.826913 0.464078 0.486155 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2426 9.3711 9.4011 9.3793 8.7645 0.4552 0.4757 0.5302 0.5314 0.5361 8.8712 0.4858 8.8615 0.5249 0.4857 0.4966 8.8271 0.5282 8.8326 0.5226 8.8269 0.5359 0.5138 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 1.0000 0.7574 -0.3711 -0.4011 -0.3793 -0.7645 0.5448 0.5243 0.4698 0.4686 0.4639 -0.8712 0.5142 -0.8615 0.4751 0.5143 0.5034 -0.8271 0.4718 -0.8326 0.4774 -0.8269 0.4641 0.4862 3.5702 1.0367 1.0117 1.0324 1.8731 0.7046 0.7493 0.7640 0.7643 0.7684 1.7349 0.7609 1.7224 0.7602 0.7588 0.7711 1.7398 0.7615 1.7441 0.7709 1.7348 0.7730 0.7487 3.5702 1.0367 1.0117 1.0324 1.8731 0.7046 0.7493 0.7640 0.7643 0.7684 1.7349 0.7609 1.7224 0.7602 0.7588 0.7711 1.7398 0.7615 1.7441 0.7709 1.7348 0.7730 0.7487 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9865 0.8145 0.9563 0.7446 0.1560 0.3525 0.7355 0.3439 0.5863 0.7616 0.7622 0.7667 0.5530 0.5258 0.2046 0.7561 0.5737 0.2309 0.1923 0.7596 0.7286 0.7587 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007451036 -781.984850597315 -1.34741 1.06882 -0.27859 4.03887 -3.39870 0.64018 4.38779 -3.66892 0.71887 1.00211 2.54715 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0742,-.6221,-.4988;-.8972,.1476,.2897;.7349,.2163,-1.3173;.7496,-1.4481,.2488;-.932,-1.4452,-1.4071;-2.0931,-1.5148,-1.2959;1.8809,1.0327,-.6827;4.1888,-.7993,1.2678;.6648,3.5059,1.2563;-4.2755,-1.4227,1.8517;2.5905,1.455,-.1205;2.1991,2.2469,.3892;-3.2957,-1.5976,-1.1576;-3.7909,-1.0734,-1.7967;2.953,.7262,.522;-3.5742,-1.3223,-.227;1.6166,3.4142,1.1545;1.9761,4.2951,1.0144;3.3302,-.3854,1.3973;2.6646,-1.0828,1.3559;-3.8742,-.8257,1.2144;-3.1107,-.4256,1.6409;-.5218,-2.2414,-1.7631; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.4428201171 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.918e-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 0.023 sec Total time needed 0.029 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0742,-.6221,-.4988;-.8972,.1476,.2897;.7349,.2163,-1.3173;.7496,-1.4481,.2488;-.932,-1.4452,-1.4071;-2.0931,-1.5148,-1.2959;1.8809,1.0327,-.6827;4.1888,-.7993,1.2678;.6648,3.5059,1.2563;-4.2755,-1.4227,1.8517;2.5905,1.455,-.1205;2.1991,2.2469,.3892;-3.2957,-1.5976,-1.1576;-3.7909,-1.0734,-1.7967;2.953,.7262,.522;-3.5742,-1.3223,-.227;1.6166,3.4142,1.1545;1.9761,4.2951,1.0144;3.3302,-.3854,1.3973;2.6646,-1.0828,1.3559;-3.8742,-.8257,1.2144;-3.1107,-.4256,1.6409;-.5218,-2.2414,-1.7631; -782.04824855 659.44282012 -1441.49106867 -2384.57263502 943.08156635 -1559.38282184 777.33457329 2.00606390 46.000025159273 46.000025159273 92.000050318546 -49.270702634910 -4.187762617849 -53.458465252759 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.5692 -685.1624 -685.1123 -535.7990 -535.1311 -535.0867 -534.9735 -534.9367 -534.6589 -195.9464 -39.3417 -38.1081 -37.9259 -36.2730 -35.6340 -35.0599 -34.8448 -34.7466 -34.4165 -22.0287 -21.7966 -21.5494 -21.1870 -21.0892 -20.9047 -20.7458 -20.4741 -19.6967 -18.9846 -18.6993 -17.8103 -17.4348 -16.7480 -16.5485 -16.4860 -16.3956 -16.0121 -15.8270 -15.7073 -15.4941 -15.1081 -14.9482 -14.8960 -14.6824 -14.5796 -14.4248 -0.8830 -0.6383 -0.2941 0.2091 0.7413 1.6326 1.8514 1.9715 2.1405 4.0512 4.2815 4.4152 4.7345 5.5280 6.0073 6.0896 6.9555 8.1628 8.9136 10.2788 11.3207 16.8845 17.9432 18.2109 18.5871 18.7167 19.1647 19.3028 19.6924 20.6769 20.9545 21.7906 21.8661 22.1563 22.5068 22.6831 22.8483 23.3110 23.5915 24.2954 25.0386 25.7576 26.4470 26.7563 27.3791 27.5022 27.8446 28.1049 28.4344 28.4982 28.9407 29.0821 29.3683 29.7915 30.2214 30.5257 30.7838 31.4586 31.5136 32.0509 32.4161 33.1073 33.5660 34.0376 34.2812 35.7375 36.5047 36.9746 39.3815 41.5751 41.7618 42.0005 42.5186 43.0796 43.5246 43.6508 43.7557 43.8657 43.9121 44.0804 44.1861 44.2518 44.4685 44.5796 45.1041 45.2308 45.4628 45.7146 45.8274 46.3008 46.8160 47.0810 47.6458 48.5490 48.8031 49.2105 49.7240 52.2941 56.7499 60.8176 61.0855 61.4051 61.5101 62.3335 64.2293 64.9891 66.5317 67.9938 68.3433 68.7020 69.6359 69.8760 72.6986 74.5582 75.7069 77.8794 78.6642 84.0006 85.1907 85.5569 266.8956 683.5171 683.8444 686.8679 689.7197 693.1774 693.9025 886.5944 887.2512 895.2580 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757300 -0.371150 -0.401359 -0.378910 -0.764630 0.544783 0.524638 0.469826 0.468711 0.463905 -0.871673 0.514164 -0.861418 0.475045 0.514402 0.503369 -0.827113 0.471774 -0.832353 0.477248 -0.826891 0.464161 0.486172 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2427 9.3711 9.4014 9.3789 8.7646 0.4552 0.4754 0.5302 0.5313 0.5361 8.8717 0.4858 8.8614 0.5250 0.4856 0.4966 8.8271 0.5282 8.8324 0.5228 8.8269 0.5358 0.5138 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 1.0000 0.7573 -0.3711 -0.4014 -0.3789 -0.7646 0.5448 0.5246 0.4698 0.4687 0.4639 -0.8717 0.5142 -0.8614 0.4750 0.5144 0.5034 -0.8271 0.4718 -0.8324 0.4772 -0.8269 0.4642 0.4862 3.5703 1.0366 1.0114 1.0329 1.8728 0.7047 0.7489 0.7639 0.7642 0.7684 1.7342 0.7609 1.7226 0.7603 0.7587 0.7711 1.7398 0.7615 1.7442 0.7707 1.7349 0.7730 0.7487 3.5703 1.0366 1.0114 1.0329 1.8728 0.7047 0.7489 0.7639 0.7642 0.7684 1.7342 0.7609 1.7226 0.7603 0.7587 0.7711 1.7398 0.7615 1.7442 0.7707 1.7349 0.7730 0.7487 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9860 0.8135 0.9579 0.7447 0.1566 0.3522 0.7355 0.3442 0.5853 0.7616 0.7621 0.7667 0.5529 0.5262 0.2047 0.7561 0.5735 0.2304 0.1926 0.7596 0.7294 0.7584 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007448144 -781.984867063849 -1.30715 1.04793 -0.25922 4.05792 -3.41011 0.64781 4.39604 -3.67353 0.72251 1.00443 2.55306 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0764,-.6232,-.4998;-.8995,.1459,.2893;.7327,.2162,-1.3176;.7476,-1.4494,.2469;-.9344,-1.4456,-1.4086;-2.0957,-1.5166,-1.2985;1.8764,1.0316,-.6808;4.1898,-.7953,1.2731;.6704,3.5169,1.2544;-4.2706,-1.4272,1.8531;2.5869,1.4537,-.1191;2.1983,2.2469,.3902;-3.2982,-1.5979,-1.1592;-3.7935,-1.0716,-1.7965;2.9501,.7256,.5231;-3.5755,-1.3242,-.2277;1.6215,3.4188,1.1542;1.9863,4.2971,1.0127;3.3294,-.3847,1.4009;2.6667,-1.0846,1.3598;-3.8722,-.8293,1.2148;-3.1069,-.4297,1.6387;-.5237,-2.2399,-1.7677; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.3402418692 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.920e-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 0.072 sec Total time needed 0.079 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0764,-.6232,-.4998;-.8995,.1459,.2893;.7327,.2162,-1.3176;.7476,-1.4494,.2469;-.9344,-1.4456,-1.4086;-2.0957,-1.5166,-1.2985;1.8764,1.0316,-.6808;4.1898,-.7953,1.2731;.6704,3.5169,1.2544;-4.2706,-1.4272,1.8531;2.5869,1.4537,-.1191;2.1983,2.2469,.3902;-3.2982,-1.5979,-1.1592;-3.7935,-1.0716,-1.7965;2.9501,.7256,.5231;-3.5755,-1.3242,-.2277;1.6215,3.4188,1.1542;1.9863,4.2971,1.0127;3.3294,-.3847,1.4009;2.6667,-1.0846,1.3598;-3.8722,-.8293,1.2148;-3.1069,-.4297,1.6387;-.5237,-2.2399,-1.7677; -782.04823145 659.34024187 -1441.38847332 -2384.37174768 942.98327436 -1559.38360995 777.33537850 2.00606283 46.000026034805 46.000026034805 92.000052069609 -49.270799668550 -4.187751210937 -53.458550879487 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.5695 -685.1603 -685.1102 -535.7986 -535.1311 -535.0860 -534.9732 -534.9353 -534.6570 -195.9450 -39.3406 -38.1070 -37.9239 -36.2727 -35.6332 -35.0600 -34.8448 -34.7453 -34.4152 -22.0321 -21.7972 -21.5485 -21.1875 -21.0877 -20.9030 -20.7462 -20.4707 -19.6960 -18.9819 -18.6980 -17.8083 -17.4333 -16.7476 -16.5477 -16.4845 -16.3945 -16.0115 -15.8253 -15.7075 -15.4924 -15.1061 -14.9474 -14.8945 -14.6820 -14.5786 -14.4228 -0.8807 -0.6365 -0.2953 0.2115 0.7423 1.6358 1.8505 1.9737 2.1373 4.0519 4.2859 4.4135 4.7333 5.5302 6.0048 6.0964 6.9510 8.1671 8.9117 10.2798 11.3229 16.8906 17.9383 18.2164 18.5823 18.7154 19.1634 19.3023 19.6918 20.6789 20.9518 21.7899 21.8707 22.1592 22.5083 22.6872 22.8522 23.3097 23.5911 24.2945 25.0427 25.7587 26.4526 26.7568 27.3759 27.4973 27.8512 28.1078 28.4331 28.4949 28.9398 29.0822 29.3722 29.7901 30.2213 30.5250 30.7771 31.4578 31.5168 32.0526 32.4196 33.1181 33.5833 34.0421 34.2752 35.7325 36.4928 36.9913 39.3969 41.5743 41.7641 42.0053 42.5207 43.0809 43.5246 43.6524 43.7552 43.8672 43.9125 44.0809 44.1844 44.2519 44.4702 44.5821 45.1002 45.2240 45.4629 45.7166 45.8249 46.3079 46.8140 47.0780 47.6478 48.5461 48.8050 49.2156 49.7241 52.2960 56.7520 60.8316 61.0887 61.4061 61.5046 62.3216 64.2239 64.9867 66.5371 67.9997 68.3480 68.7048 69.6467 69.8804 72.6958 74.5506 75.7247 77.8839 78.6678 83.9964 85.1929 85.5623 266.8968 683.5159 683.8480 686.8584 689.7210 693.1781 693.8936 886.5988 887.2538 895.2594 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757360 -0.371180 -0.401571 -0.378704 -0.764652 0.544724 0.524886 0.469787 0.468671 0.463877 -0.871840 0.514167 -0.861339 0.475059 0.514388 0.503372 -0.827069 0.471703 -0.832207 0.477152 -0.826898 0.464178 0.486135 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2426 9.3712 9.4016 9.3787 8.7647 0.4553 0.4751 0.5302 0.5313 0.5361 8.8718 0.4858 8.8613 0.5249 0.4856 0.4966 8.8271 0.5283 8.8322 0.5228 8.8269 0.5358 0.5139 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 1.0000 0.7574 -0.3712 -0.4016 -0.3787 -0.7647 0.5447 0.5249 0.4698 0.4687 0.4639 -0.8718 0.5142 -0.8613 0.4751 0.5144 0.5034 -0.8271 0.4717 -0.8322 0.4772 -0.8269 0.4642 0.4861 3.5702 1.0365 1.0111 1.0330 1.8728 0.7047 0.7487 0.7640 0.7643 0.7685 1.7339 0.7609 1.7227 0.7603 0.7588 0.7711 1.7398 0.7616 1.7443 0.7706 1.7349 0.7731 0.7487 3.5702 1.0365 1.0111 1.0330 1.8728 0.7047 0.7487 0.7640 0.7643 0.7685 1.7339 0.7609 1.7227 0.7603 0.7588 0.7711 1.7398 0.7616 1.7443 0.7706 1.7349 0.7731 0.7487 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9858 0.8128 0.9586 0.7447 0.1570 0.3521 0.7355 0.3444 0.5846 0.7616 0.7622 0.7667 0.5529 0.5265 0.2047 0.7561 0.5734 0.2301 0.1927 0.7597 0.7299 0.7583 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007445563 -781.984879153122 -1.28039 1.03457 -0.24582 4.06957 -3.41686 0.65272 4.40156 -3.68088 0.72068 1.00292 2.54922 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0766,-.6236,-.5005;-.8991,.1451,.2897;.7321,.2167,-1.3181;.7482,-1.4504,.2446;-.9353,-1.4454,-1.4087;-2.0969,-1.5158,-1.299;1.8756,1.0316,-.6797;4.1883,-.7967,1.2743;.6733,3.5212,1.2528;-4.2677,-1.4298,1.855;2.5861,1.4535,-.1179;2.199,2.2477,.3905;-3.299,-1.5985,-1.1601;-3.795,-1.0716,-1.7964;2.9486,.726,.5249;-3.5764,-1.326,-.2284;1.6242,3.4221,1.154;1.9893,4.2999,1.0114;3.3284,-.3855,1.4029;2.6651,-1.0849,1.361;-3.8714,-.8322,1.2151;-3.1063,-.4307,1.6374;-.5251,-2.2392,-1.7689; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.2669246646 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.011 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 0.023 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0766,-.6236,-.5005;-.8991,.1451,.2897;.7321,.2167,-1.3181;.7482,-1.4504,.2446;-.9353,-1.4454,-1.4087;-2.0969,-1.5158,-1.299;1.8756,1.0316,-.6797;4.1883,-.7967,1.2743;.6733,3.5212,1.2528;-4.2677,-1.4298,1.855;2.5861,1.4535,-.1179;2.199,2.2477,.3905;-3.299,-1.5985,-1.1601;-3.795,-1.0716,-1.7964;2.9486,.726,.5249;-3.5764,-1.326,-.2284;1.6242,3.4221,1.154;1.9893,4.2999,1.0114;3.3284,-.3855,1.4029;2.6651,-1.0849,1.361;-3.8714,-.8322,1.2151;-3.1063,-.4307,1.6374;-.5251,-2.2392,-1.7689; -782.04823453 659.26692466 -1441.31515919 -2384.22254468 942.90738549 -1559.38508576 777.33685123 2.00606093 46.000025263950 46.000025263950 92.000050527901 -49.271001251061 -4.187742329230 -53.458743580290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.5690 -685.1593 -685.1101 -535.8043 -535.1353 -535.0840 -534.9698 -534.9341 -534.6560 -195.9441 -39.3397 -38.1056 -37.9238 -36.2778 -35.6372 -35.0607 -34.8441 -34.7455 -34.4169 -22.0356 -21.8003 -21.5515 -21.1905 -21.0901 -20.9025 -20.7435 -20.4692 -19.6965 -18.9808 -18.6981 -17.8068 -17.4341 -16.7486 -16.5485 -16.4844 -16.3944 -16.0151 -15.8249 -15.7094 -15.4930 -15.1057 -14.9475 -14.8961 -14.6804 -14.5783 -14.4222 -0.8790 -0.6365 -0.2933 0.2129 0.7422 1.6382 1.8507 1.9740 2.1373 4.0517 4.2853 4.4135 4.7330 5.5296 5.9990 6.0942 6.9513 8.1713 8.9085 10.2828 11.3232 16.8941 17.9351 18.2203 18.5807 18.7134 19.1638 19.3027 19.6915 20.6805 20.9521 21.7924 21.8765 22.1641 22.5088 22.6903 22.8557 23.3114 23.5903 24.2931 25.0437 25.7593 26.4498 26.7571 27.3801 27.4943 27.8539 28.1043 28.4342 28.4944 28.9425 29.0826 29.3725 29.7895 30.2195 30.5229 30.7770 31.4581 31.5102 32.0533 32.4218 33.1212 33.5879 34.0399 34.2780 35.7331 36.4913 36.9977 39.3942 41.5725 41.7638 42.0041 42.5163 43.0771 43.5208 43.6513 43.7550 43.8682 43.9144 44.0803 44.1825 44.2529 44.4708 44.5827 45.0976 45.2215 45.4641 45.7153 45.8204 46.3084 46.8132 47.0791 47.6462 48.5461 48.7985 49.2140 49.7251 52.2968 56.7582 60.8352 61.0945 61.4067 61.5063 62.3218 64.2210 64.9844 66.5407 68.0117 68.3524 68.7039 69.6404 69.8837 72.6848 74.5286 75.7093 77.8900 78.6704 83.9933 85.1889 85.5685 266.8992 683.5166 683.8491 686.8531 689.7146 693.1682 693.8914 886.5987 887.2512 895.2595 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757378 -0.371238 -0.401651 -0.378706 -0.764606 0.544740 0.525007 0.469740 0.468545 0.463886 -0.871763 0.514155 -0.861187 0.475093 0.514387 0.503386 -0.826997 0.471649 -0.832199 0.477075 -0.826997 0.464161 0.486143 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2426 9.3712 9.4017 9.3787 8.7646 0.4553 0.4750 0.5303 0.5315 0.5361 8.8718 0.4858 8.8612 0.5249 0.4856 0.4966 8.8270 0.5284 8.8322 0.5229 8.8270 0.5358 0.5139 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 1.0000 0.7574 -0.3712 -0.4017 -0.3787 -0.7646 0.5447 0.5250 0.4697 0.4685 0.4639 -0.8718 0.5142 -0.8612 0.4751 0.5144 0.5034 -0.8270 0.4716 -0.8322 0.4771 -0.8270 0.4642 0.4861 3.5702 1.0365 1.0110 1.0330 1.8728 0.7047 0.7486 0.7640 0.7643 0.7685 1.7340 0.7610 1.7230 0.7602 0.7589 0.7711 1.7399 0.7616 1.7443 0.7707 1.7348 0.7731 0.7487 3.5702 1.0365 1.0110 1.0330 1.8728 0.7047 0.7486 0.7640 0.7643 0.7685 1.7340 0.7610 1.7230 0.7602 0.7589 0.7711 1.7399 0.7616 1.7443 0.7707 1.7348 0.7731 0.7487 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9857 0.8126 0.9586 0.7450 0.1571 0.3519 0.7355 0.3446 0.5844 0.7616 0.7623 0.7667 0.5531 0.5267 0.2046 0.7561 0.5735 0.2300 0.1926 0.7598 0.7300 0.7583 0 1 0 2 0 3 0 4 2 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.007444196 -781.984884035924 -1.28089 1.03305 -0.24784 4.07547 -3.41900 0.65646 4.40607 -3.68848 0.71760 1.00365 2.55109 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0766,-.6236,-.5005;-.8991,.1451,.2897;.7321,.2167,-1.3181;.7482,-1.4504,.2446;-.9353,-1.4454,-1.4087;-2.0969,-1.5158,-1.299;1.8756,1.0316,-.6797;4.1883,-.7967,1.2743;.6733,3.5212,1.2528;-4.2677,-1.4298,1.855;2.5861,1.4535,-.1179;2.199,2.2477,.3905;-3.299,-1.5985,-1.1601;-3.795,-1.0716,-1.7964;2.9486,.726,.5249;-3.5764,-1.326,-.2284;1.6242,3.4221,1.154;1.9893,4.2999,1.0114;3.3284,-.3855,1.4029;2.6651,-1.0849,1.361;-3.8714,-.8322,1.2151;-3.1063,-.4307,1.6374;-.5251,-2.2392,-1.7689; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 659.2669246646 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.919e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.095 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0766,-.6236,-.5005;-.8991,.1451,.2897;.7321,.2167,-1.3181;.7482,-1.4504,.2446;-.9353,-1.4454,-1.4087;-2.0969,-1.5158,-1.299;1.8756,1.0316,-.6797;4.1883,-.7967,1.2743;.6733,3.5212,1.2528;-4.2677,-1.4298,1.855;2.5861,1.4535,-.1179;2.199,2.2477,.3905;-3.299,-1.5985,-1.1601;-3.795,-1.0716,-1.7964;2.9486,.726,.5249;-3.5764,-1.326,-.2284;1.6242,3.4221,1.154;1.9893,4.2999,1.0114;3.3284,-.3855,1.4029;2.6651,-1.0849,1.361;-3.8714,-.8322,1.2151;-3.1063,-.4307,1.6374;-.5251,-2.2392,-1.7689; -782.04824255 659.26692466 -1441.31516721 -2384.22305309 942.90788588 -1559.38561486 777.33737231 2.00606026 46.000025264078 46.000025264078 92.000050528155 -49.271016114911 -4.187742869388 -53.458758984299 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 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