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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6371,-1.7127,.3528;.7861,-2.9177,-.2549;-.6749,-1.216,.1323;.8555,-1.7562,1.7337;1.6494,-.7491,-.2134;1.7953,.1216,.3248;1.5202,-.4637,-1.194;.307,-.0791,-2.7558;.1178,.6149,3.9026;-2.4463,.9466,1.5345;-1.6371,.9417,2.0706;1.8404,1.4758,.9541;1.2698,1.4311,1.7376;-2.6352,.016,1.3887;1.3846,2.0425,.2969;1.1978,.2271,-2.5097;1.0721,1.1562,-2.2398;.0129,.5732,2.9496;.2632,-.3271,2.6827;-1.9852,2.0006,-.9512;-2.1946,1.6736,-.0493;-2.1253,1.2552,-1.5467;.5212,2.5916,-1.153;.6198,3.5,-1.4439;-.4638,2.4162,-1.0655;-1.5033,-.5868,-2.4234;-1.9111,-1.269,-2.9609;-1.317,-.9886,-1.5609; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.6774055065 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 1.885e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6371,-1.7127,.3528;.7861,-2.9177,-.2549;-.6749,-1.216,.1323;.8555,-1.7562,1.7337;1.6494,-.7491,-.2134;1.7953,.1216,.3248;1.5202,-.4637,-1.194;.307,-.0791,-2.7558;.1178,.6149,3.9026;-2.4463,.9466,1.5345;-1.6371,.9417,2.0706;1.8404,1.4758,.9541;1.2698,1.4311,1.7376;-2.6352,.016,1.3887;1.3846,2.0425,.2969;1.1978,.2271,-2.5097;1.0721,1.1562,-2.2398;.0129,.5732,2.9496;.2632,-.3271,2.6827;-1.9852,2.0006,-.9512;-2.1946,1.6736,-.0493;-2.1253,1.2552,-1.5467;.5212,2.5916,-1.153;.6198,3.5,-1.4439;-.4638,2.4162,-1.0655;-1.5033,-.5868,-2.4234;-1.9111,-1.269,-2.9609;-1.317,-.9886,-1.5609; -934.27284579 963.67740551 -1897.95025129 -3215.06904491 1317.11879362 -1862.87681251 928.60396673 2.00610473 55.999932494902 55.999932494902 111.999864989805 -59.247743152640 -5.083200594910 -64.330943747551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0718 -681.9712 -681.3995 -531.3995 -531.3408 -531.2039 -530.8070 -530.6307 -530.6289 -530.4920 -530.2846 -192.4304 -35.8724 -34.6593 -34.4198 -31.6888 -31.3676 -31.1971 -30.8927 -30.6174 -30.5489 -30.3025 -30.0057 -17.9546 -17.4371 -17.3695 -17.2612 -16.8427 -16.6071 -16.3856 -16.3481 -16.2540 -16.0904 -15.4330 -15.1284 -13.8741 -13.6835 -13.4312 -13.3068 -12.9659 -12.8755 -12.7499 -12.5470 -12.3854 -12.1992 -11.9815 -11.7304 -11.6366 -11.5057 -11.1105 -10.9873 -10.6728 -10.4187 -10.3776 -10.2963 -10.1025 2.1053 2.7530 3.3386 3.9302 4.8598 5.4598 5.4838 5.9900 6.2310 7.0691 7.2550 7.6395 7.6953 8.2244 8.6777 8.7624 8.8090 9.4705 9.7816 10.6670 11.1897 12.8408 14.0684 15.0561 21.8856 22.1449 22.3185 22.5907 23.3085 23.3436 23.7052 23.9535 24.2396 24.7166 24.9140 25.1688 25.3344 25.5422 26.0050 26.2821 26.5988 27.0234 27.2323 27.7227 28.2492 28.8435 29.0104 29.1792 29.2691 29.8442 29.9658 30.6283 30.7988 31.1106 31.2226 31.6163 31.8883 32.5984 32.7995 33.0692 33.1659 33.5523 33.8027 33.9489 34.2907 34.8212 34.9582 35.3949 35.5017 36.0677 36.5187 36.5812 36.7907 37.1879 37.6551 37.7903 38.3542 40.4198 40.7984 41.6497 42.1265 44.8678 45.6281 45.9551 46.6865 47.2484 47.3038 47.4459 47.5577 47.6262 47.7620 47.8269 48.0451 48.0617 48.1188 48.2463 48.3748 48.4297 48.4855 48.5687 48.6975 48.7623 48.9720 48.9903 49.1714 49.3676 50.2409 51.1689 51.5986 52.3776 52.4636 52.5859 52.9537 53.1440 53.5912 54.1133 54.5598 55.6897 56.1487 59.9861 65.7573 66.3763 66.9559 67.6275 68.0584 68.1767 68.5548 68.9200 69.3411 69.4559 69.8296 72.8447 73.1938 73.3330 73.5649 73.7746 74.7774 75.0751 76.8471 79.4310 82.4507 87.9978 88.9018 89.7911 270.1013 687.2921 688.3246 690.5823 692.4868 693.3547 694.3315 695.7453 698.0305 889.9758 891.7024 899.5449 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.750509 -0.337183 -0.419495 -0.391800 -0.798540 0.508123 0.509244 0.450220 0.442089 -0.855145 0.452758 -0.887681 0.449959 0.426538 0.460229 -0.879688 0.452316 -0.867136 0.474879 -0.892936 0.461431 0.439061 -0.893548 0.434879 0.472160 -0.867537 0.438986 0.467307 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2495 9.3372 9.4195 9.3918 8.7985 0.4919 0.4908 0.5498 0.5579 8.8551 0.5472 8.8877 0.5500 0.5735 0.5398 8.8797 0.5477 8.8671 0.5251 8.8929 0.5386 0.5609 8.8935 0.5651 0.5278 8.8675 0.5610 0.5327 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7505 -0.3372 -0.4195 -0.3918 -0.7985 0.5081 0.5092 0.4502 0.4421 -0.8551 0.4528 -0.8877 0.4500 0.4265 0.4602 -0.8797 0.4523 -0.8671 0.4749 -0.8929 0.4614 0.4391 -0.8935 0.4349 0.4722 -0.8675 0.4390 0.4673 3.5819 1.0838 0.9910 1.0222 1.8380 0.7664 0.7656 0.8141 0.7879 1.6835 0.8103 1.6825 0.8121 0.8039 0.8098 1.6929 0.8142 1.6956 0.7866 1.6592 0.8122 0.8136 1.6740 0.7933 0.8030 1.6845 0.7907 0.7944 3.5819 1.0838 0.9910 1.0222 1.8380 0.7664 0.7656 0.8141 0.7879 1.6835 0.8103 1.6825 0.8121 0.8039 0.8098 1.6929 0.8142 1.6956 0.7866 1.6592 0.8122 0.8136 1.6740 0.7933 0.8030 1.6845 0.7907 0.7944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0515 0.8359 0.8787 0.7419 0.1014 0.5134 0.5235 0.2453 0.2368 0.7060 0.1077 0.7856 0.7101 0.7930 0.1476 0.7123 0.6709 0.1354 0.6965 0.1156 0.6775 0.6637 0.7455 0.2060 0.7901 0.5931 0.7889 0.6883 0 1 0 2 0 3 0 4 3 18 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012128884 -934.180962624430 -5.61949 4.62392 -0.99557 18.94423 -17.98651 0.95772 -4.21382 4.43070 0.21689 1.39837 3.55437 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6382,-1.712,.3541;.7846,-2.9152,-.2589;-.6735,-1.2134,.1347;.8567,-1.7593,1.7352;1.6502,-.7482,-.2121;1.7962,.1221,.3265;1.519,-.4622,-1.192;.306,-.0788,-2.7565;.1157,.6145,3.9034;-2.4481,.9429,1.5342;-1.6383,.9391,2.0689;1.8401,1.4755,.9545;1.2697,1.4319,1.7379;-2.6293,.0129,1.3813;1.3844,2.0421,.297;1.1966,.2248,-2.5098;1.0724,1.1546,-2.2419;.0126,.5735,2.9506;.2635,-.3263,2.6828;-1.9836,2.0019,-.9518;-2.1939,1.6718,-.0508;-2.1227,1.2575,-1.5492;.5221,2.5929,-1.1551;.62,3.501,-1.4476;-.4627,2.4185,-1.0609;-1.5051,-.587,-2.4206;-1.9157,-1.268,-2.9568;-1.3186,-.9891,-1.5585; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.6720853278 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 1.883e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.039 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6382,-1.712,.3541;.7846,-2.9152,-.2589;-.6735,-1.2134,.1347;.8567,-1.7593,1.7352;1.6502,-.7482,-.2121;1.7962,.1221,.3265;1.519,-.4622,-1.192;.306,-.0788,-2.7565;.1157,.6145,3.9034;-2.4481,.9429,1.5342;-1.6383,.9391,2.0689;1.8401,1.4755,.9545;1.2697,1.4319,1.7379;-2.6293,.0129,1.3813;1.3844,2.0421,.297;1.1966,.2248,-2.5098;1.0724,1.1546,-2.2419;.0126,.5735,2.9506;.2635,-.3263,2.6828;-1.9836,2.0019,-.9518;-2.1939,1.6718,-.0508;-2.1227,1.2575,-1.5492;.5221,2.5929,-1.1551;.62,3.501,-1.4476;-.4627,2.4185,-1.0609;-1.5051,-.587,-2.4206;-1.9157,-1.268,-2.9568;-1.3186,-.9891,-1.5585; -934.27281691 963.67208533 -1897.94490224 -3215.04769823 1317.10279599 -1862.87986020 928.60704329 2.00610137 55.999929911328 55.999929911328 111.999859822655 -59.248080657380 -5.083155736958 -64.331236394337 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0718 -681.9778 -681.3956 -531.4040 -531.3378 -531.2104 -530.8047 -530.6419 -530.6362 -530.4889 -530.2891 -192.4356 -35.8713 -34.6617 -34.4155 -31.6943 -31.3724 -31.2033 -30.8905 -30.6288 -30.5552 -30.3113 -30.0080 -17.9552 -17.4432 -17.3758 -17.2649 -16.8425 -16.6112 -16.3911 -16.3502 -16.2510 -16.0915 -15.4334 -15.1283 -13.8774 -13.6844 -13.4342 -13.3111 -12.9681 -12.8783 -12.7531 -12.5503 -12.3877 -12.2037 -11.9824 -11.7343 -11.6385 -11.5074 -11.1151 -10.9918 -10.6728 -10.4259 -10.3826 -10.2971 -10.1066 2.1031 2.7535 3.3364 3.9381 4.8593 5.4555 5.4801 5.9896 6.2293 7.0703 7.2538 7.6319 7.6902 8.2156 8.6694 8.7611 8.8048 9.4740 9.7720 10.6696 11.1858 12.8262 14.0701 15.0465 21.8835 22.1492 22.3187 22.5863 23.3065 23.3409 23.7070 23.9598 24.2397 24.7136 24.9196 25.1703 25.3309 25.5376 26.0043 26.2864 26.5998 27.0347 27.2362 27.7246 28.2504 28.8379 29.0055 29.1776 29.2613 29.8391 29.9563 30.6257 30.7826 31.0991 31.2199 31.6063 31.8848 32.5893 32.8019 33.0709 33.1595 33.5589 33.7971 33.9500 34.2926 34.8245 34.9489 35.3979 35.4989 36.0653 36.5106 36.5677 36.8115 37.2005 37.6475 37.8073 38.3446 40.4143 40.7929 41.6452 42.1145 44.8680 45.6109 45.9388 46.6871 47.2440 47.2976 47.4401 47.5540 47.6213 47.7566 47.8225 48.0390 48.0602 48.1096 48.2404 48.3711 48.4252 48.4845 48.5666 48.6905 48.7537 48.9649 48.9889 49.1659 49.3654 50.2359 51.1735 51.5951 52.3780 52.4635 52.5785 52.9544 53.1415 53.5868 54.1142 54.5680 55.6987 56.1557 59.9811 65.7710 66.3740 66.9496 67.6116 68.0514 68.1679 68.5453 68.9153 69.3347 69.4500 69.8226 72.8488 73.1895 73.3389 73.5615 73.7595 74.7391 75.0860 76.8249 79.4594 82.4560 87.9933 88.8678 89.7930 270.0855 687.2864 688.3226 690.5738 692.4784 693.3445 694.3240 695.7353 698.0426 889.9688 891.7029 899.5421 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.751088 -0.337699 -0.419806 -0.391887 -0.798410 0.508236 0.509368 0.450386 0.442225 -0.854969 0.452507 -0.887670 0.450071 0.426557 0.460190 -0.879512 0.452259 -0.867182 0.474809 -0.892719 0.461025 0.439133 -0.893544 0.434822 0.472049 -0.867652 0.439026 0.467297 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2489 9.3377 9.4198 9.3919 8.7984 0.4918 0.4906 0.5496 0.5578 8.8550 0.5475 8.8877 0.5499 0.5734 0.5398 8.8795 0.5477 8.8672 0.5252 8.8927 0.5390 0.5609 8.8935 0.5652 0.5280 8.8677 0.5610 0.5327 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7511 -0.3377 -0.4198 -0.3919 -0.7984 0.5082 0.5094 0.4504 0.4422 -0.8550 0.4525 -0.8877 0.4501 0.4266 0.4602 -0.8795 0.4523 -0.8672 0.4748 -0.8927 0.4610 0.4391 -0.8935 0.4348 0.4720 -0.8677 0.4390 0.4673 3.5812 1.0831 0.9906 1.0224 1.8382 0.7662 0.7655 0.8139 0.7878 1.6838 0.8105 1.6824 0.8120 0.8040 0.8099 1.6931 0.8142 1.6955 0.7866 1.6595 0.8126 0.8137 1.6738 0.7933 0.8030 1.6843 0.7907 0.7944 3.5812 1.0831 0.9906 1.0224 1.8382 0.7662 0.7655 0.8139 0.7878 1.6838 0.8105 1.6824 0.8120 0.8040 0.8099 1.6931 0.8142 1.6955 0.7866 1.6595 0.8126 0.8137 1.6738 0.7933 0.8030 1.6843 0.7907 0.7944 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0508 0.8353 0.8790 0.7422 0.1012 0.5133 0.5235 0.2452 0.2366 0.7063 0.1072 0.7855 0.7105 0.7928 0.1476 0.7123 0.6710 0.1355 0.6968 0.1153 0.6777 0.6640 0.7453 0.2060 0.7901 0.5931 0.7888 0.6885 0 1 0 2 0 3 0 4 3 18 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012131041 -934.180974497979 -5.62107 4.63150 -0.98957 18.94188 -17.98021 0.96167 -4.22035 4.43324 0.21289 1.39620 3.54886 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6403,-1.7088,.356;.7778,-2.9076,-.2706;-.6709,-1.2037,.1426;.861,-1.7668,1.7366;1.6532,-.7458,-.2085;1.7992,.1244,.3307;1.5173,-.4595,-1.1869;.3048,-.0823,-2.7557;.1079,.6147,3.9058;-2.4512,.928,1.5288;-1.6449,.9304,2.0683;1.8392,1.4752,.9571;1.2689,1.4353,1.74;-2.6103,-.002,1.3594;1.3866,2.0439,.2991;1.1938,.2203,-2.5087;1.0689,1.1514,-2.2462;.012,.5735,2.9528;.2643,-.3259,2.6861;-1.9786,2.0051,-.9527;-2.1886,1.6711,-.0527;-2.1162,1.261,-1.5515;.5247,2.5982,-1.1551;.6268,3.5032,-1.4567;-.4618,2.4252,-1.0715;-1.5144,-.586,-2.4115;-1.9318,-1.2647,-2.9442;-1.3216,-.99,-1.552; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.8260289697 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 1.880e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6403,-1.7088,.356;.7778,-2.9076,-.2706;-.6709,-1.2037,.1426;.861,-1.7668,1.7366;1.6532,-.7458,-.2085;1.7992,.1244,.3307;1.5173,-.4595,-1.1869;.3048,-.0823,-2.7557;.1079,.6147,3.9058;-2.4512,.928,1.5288;-1.6449,.9304,2.0683;1.8392,1.4752,.9571;1.2689,1.4353,1.74;-2.6103,-.002,1.3594;1.3866,2.0439,.2991;1.1938,.2203,-2.5087;1.0689,1.1514,-2.2462;.012,.5735,2.9528;.2643,-.3259,2.6861;-1.9786,2.0051,-.9527;-2.1886,1.6711,-.0527;-2.1162,1.261,-1.5515;.5247,2.5982,-1.1551;.6268,3.5032,-1.4567;-.4618,2.4252,-1.0715;-1.5144,-.586,-2.4115;-1.9318,-1.2647,-2.9442;-1.3216,-.99,-1.552; -934.27274300 963.82602897 -1898.09877197 -3215.34564191 1317.24686995 -1862.88157646 928.60883346 2.00609935 55.999926909448 55.999926909448 111.999853818896 -59.248264723295 -5.083011116345 -64.331275839641 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0755 -681.9786 -681.3941 -531.4016 -531.3428 -531.2099 -530.7899 -530.6578 -530.6548 -530.4775 -530.2940 -192.4433 -35.8657 -34.6602 -34.4077 -31.7070 -31.3746 -31.2112 -30.8805 -30.6506 -30.5579 -30.3253 -30.0054 -17.9534 -17.4568 -17.3825 -17.2690 -16.8333 -16.6185 -16.4045 -16.3409 -16.2377 -16.0900 -15.4305 -15.1260 -13.8784 -13.6799 -13.4379 -13.3178 -12.9724 -12.8814 -12.7525 -12.5516 -12.3876 -12.2095 -11.9849 -11.7377 -11.6419 -11.5124 -11.1162 -10.9965 -10.6669 -10.4388 -10.3954 -10.2919 -10.1060 2.1020 2.7549 3.3326 3.9613 4.8556 5.4562 5.4679 5.9946 6.2228 7.0748 7.2462 7.6166 7.6733 8.1901 8.6610 8.7600 8.8028 9.4861 9.7745 10.6683 11.1825 12.7956 14.0812 15.0292 21.8782 22.1559 22.3164 22.5852 23.3048 23.3413 23.7055 23.9773 24.2474 24.7114 24.9334 25.1841 25.3220 25.5279 26.0063 26.2924 26.5901 27.0586 27.2633 27.7334 28.2499 28.8391 28.9938 29.1665 29.2308 29.8238 29.9520 30.6119 30.7530 31.0854 31.2235 31.6024 31.8841 32.5856 32.7962 33.0670 33.1568 33.5565 33.7947 33.9575 34.3057 34.8295 34.9443 35.4224 35.5001 36.0614 36.4745 36.5365 36.8593 37.2584 37.6356 37.8735 38.3226 40.4039 40.7826 41.6365 42.0855 44.8627 45.5670 45.9213 46.6883 47.2459 47.2872 47.4305 47.5473 47.6181 47.7544 47.8166 48.0259 48.0634 48.0945 48.2279 48.3651 48.4301 48.4937 48.5534 48.6959 48.7350 48.9451 48.9923 49.1596 49.3660 50.2265 51.1884 51.5973 52.3752 52.4748 52.5621 52.9704 53.1512 53.5717 54.0951 54.5769 55.7391 56.1866 59.9814 65.8102 66.3406 66.9094 67.5669 68.0285 68.1397 68.5259 68.8994 69.3182 69.4569 69.8304 72.8389 73.1717 73.3187 73.5306 73.7302 74.6690 75.1017 76.8635 79.5141 82.4788 87.9797 88.8066 89.7975 270.0529 687.2757 688.3158 690.5845 692.4395 693.3119 694.2973 695.7354 698.0562 889.9589 891.7086 899.5383 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.752235 -0.339178 -0.420703 -0.391824 -0.797973 0.508746 0.509709 0.450314 0.442224 -0.854745 0.451870 -0.887879 0.450557 0.426638 0.460639 -0.878588 0.451673 -0.866796 0.474507 -0.892830 0.460698 0.439300 -0.893612 0.434349 0.472076 -0.867755 0.439029 0.467318 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2478 9.3392 9.4207 9.3918 8.7980 0.4913 0.4903 0.5497 0.5578 8.8547 0.5481 8.8879 0.5494 0.5734 0.5394 8.8786 0.5483 8.8668 0.5255 8.8928 0.5393 0.5607 8.8936 0.5657 0.5279 8.8678 0.5610 0.5327 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7522 -0.3392 -0.4207 -0.3918 -0.7980 0.5087 0.5097 0.4503 0.4422 -0.8547 0.4519 -0.8879 0.4506 0.4266 0.4606 -0.8786 0.4517 -0.8668 0.4745 -0.8928 0.4607 0.4393 -0.8936 0.4343 0.4721 -0.8678 0.4390 0.4673 3.5800 1.0812 0.9896 1.0229 1.8391 0.7654 0.7651 0.8137 0.7878 1.6843 0.8109 1.6823 0.8115 0.8045 0.8096 1.6937 0.8147 1.6954 0.7868 1.6593 0.8130 0.8137 1.6732 0.7937 0.8027 1.6841 0.7907 0.7943 3.5800 1.0812 0.9896 1.0229 1.8391 0.7654 0.7651 0.8137 0.7878 1.6843 0.8109 1.6823 0.8115 0.8045 0.8096 1.6937 0.8147 1.6954 0.7868 1.6593 0.8130 0.8137 1.6732 0.7937 0.8027 1.6841 0.7907 0.7943 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0486 0.8332 0.8804 0.7433 0.1000 0.5127 0.5241 0.2452 0.2356 0.7075 0.1060 0.7855 0.7118 0.7919 0.1476 0.7122 0.6710 0.1351 0.6976 0.1152 0.6790 0.6645 0.7445 0.2060 0.7905 0.5929 0.7889 0.6888 0 1 0 2 0 3 0 4 3 18 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012137109 -934.180958725100 -5.61567 4.64674 -0.96893 18.91987 -17.95146 0.96840 -4.23915 4.43431 0.19516 1.38373 3.51717 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6405,-1.7071,.3552;.7747,-2.9047,-.2746;-.6704,-1.1993,.145;.8628,-1.7684,1.735;1.6548,-.7447,-.2072;1.7993,.1264,.3317;1.5194,-.4599,-1.1859;.3047,-.0857,-2.7546;.1046,.6156,3.9075;-2.4516,.9208,1.5239;-1.6479,.9285,2.0672;1.839,1.4768,.9574;1.2683,1.4372,1.7402;-2.6005,-.0106,1.3492;1.3873,2.0458,.2992;1.1937,.2185,-2.5084;1.0682,1.1497,-2.2472;.0116,.5734,2.954;.2644,-.3262,2.6892;-1.9762,2.0064,-.9541;-2.1884,1.6736,-.0544;-2.1132,1.2612,-1.5518;.5269,2.5986,-1.1581;.6276,3.5039,-1.4589;-.459,2.4263,-1.0652;-1.5186,-.5856,-2.4083;-1.9403,-1.264,-2.9386;-1.3253,-.9886,-1.5485; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 963.9490252660 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 1.879e-02 Time for diagonalization 0.014 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 0.027 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6405,-1.7071,.3552;.7747,-2.9047,-.2746;-.6704,-1.1993,.145;.8628,-1.7684,1.735;1.6548,-.7447,-.2072;1.7993,.1264,.3317;1.5194,-.4599,-1.1859;.3047,-.0857,-2.7546;.1046,.6156,3.9075;-2.4516,.9208,1.5239;-1.6479,.9285,2.0672;1.839,1.4768,.9574;1.2683,1.4372,1.7402;-2.6005,-.0106,1.3492;1.3873,2.0458,.2992;1.1937,.2185,-2.5084;1.0682,1.1497,-2.2472;.0116,.5734,2.954;.2644,-.3262,2.6892;-1.9762,2.0064,-.9541;-2.1884,1.6736,-.0544;-2.1132,1.2612,-1.5518;.5269,2.5986,-1.1581;.6276,3.5039,-1.4589;-.459,2.4263,-1.0652;-1.5186,-.5856,-2.4083;-1.9403,-1.264,-2.9386;-1.3253,-.9886,-1.5485; -934.27277175 963.94902527 -1898.22179701 -3215.59124408 1317.36944706 -1862.87890069 928.60612894 2.00610231 55.999929124329 55.999929124329 111.999858248657 -59.247842211553 -5.082939853811 -64.330782065365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0763 -681.9766 -681.3978 -531.4050 -531.3451 -531.2088 -530.7931 -530.6600 -530.6535 -530.4767 -530.2934 -192.4422 -35.8664 -34.6595 -34.4092 -31.7083 -31.3760 -31.2080 -30.8810 -30.6514 -30.5531 -30.3258 -30.0056 -17.9523 -17.4592 -17.3824 -17.2673 -16.8371 -16.6198 -16.4030 -16.3356 -16.2341 -16.0892 -15.4317 -15.1263 -13.8769 -13.6784 -13.4401 -13.3190 -12.9734 -12.8806 -12.7528 -12.5521 -12.3868 -12.2096 -11.9847 -11.7394 -11.6436 -11.5157 -11.1181 -10.9948 -10.6683 -10.4412 -10.3961 -10.2903 -10.1042 2.0992 2.7522 3.3319 3.9637 4.8530 5.4564 5.4612 5.9973 6.2223 7.0723 7.2392 7.6145 7.6683 8.1850 8.6550 8.7600 8.7975 9.4828 9.7685 10.6610 11.1850 12.7896 14.0902 15.0295 21.8802 22.1624 22.3136 22.5853 23.3020 23.3345 23.7065 23.9801 24.2469 24.7137 24.9339 25.1886 25.3202 25.5267 26.0090 26.2903 26.5948 27.0613 27.2598 27.7384 28.2466 28.8327 28.9879 29.1580 29.2277 29.8206 29.9400 30.6070 30.7404 31.0787 31.2209 31.5926 31.8773 32.5788 32.8002 33.0658 33.1580 33.5595 33.7912 33.9613 34.3103 34.8267 34.9409 35.4309 35.5000 36.0518 36.4827 36.5334 36.8733 37.2852 37.6396 37.9042 38.3119 40.4013 40.7825 41.6199 42.0846 44.8577 45.5717 45.9293 46.6853 47.2440 47.2878 47.4286 47.5498 47.6197 47.7521 47.8112 48.0242 48.0624 48.0937 48.2276 48.3646 48.4259 48.4990 48.5570 48.6930 48.7333 48.9444 48.9930 49.1599 49.3652 50.2276 51.1949 51.6082 52.3811 52.4797 52.5589 52.9685 53.1488 53.5636 54.0906 54.5701 55.7560 56.1893 59.9929 65.8260 66.2977 66.8957 67.5484 68.0096 68.1328 68.5057 68.8732 69.3146 69.4527 69.8203 72.8242 73.1628 73.2991 73.5025 73.7136 74.6569 75.0900 76.8371 79.5069 82.4897 87.9767 88.8117 89.8025 270.0561 687.2658 688.3030 690.5886 692.4086 693.2963 694.2836 695.7253 698.0523 889.9610 891.7152 899.5420 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.751912 -0.339384 -0.420935 -0.391575 -0.797719 0.508807 0.509807 0.450251 0.442175 -0.854770 0.451569 -0.887524 0.450562 0.426738 0.460509 -0.878477 0.451854 -0.866570 0.474352 -0.892910 0.460566 0.439449 -0.893740 0.434446 0.472036 -0.867681 0.439015 0.467238 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2481 9.3394 9.4209 9.3916 8.7977 0.4912 0.4902 0.5497 0.5578 8.8548 0.5484 8.8875 0.5494 0.5733 0.5395 8.8785 0.5481 8.8666 0.5256 8.8929 0.5394 0.5606 8.8937 0.5656 0.5280 8.8677 0.5610 0.5328 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7519 -0.3394 -0.4209 -0.3916 -0.7977 0.5088 0.5098 0.4503 0.4422 -0.8548 0.4516 -0.8875 0.4506 0.4267 0.4605 -0.8785 0.4519 -0.8666 0.4744 -0.8929 0.4606 0.4394 -0.8937 0.4344 0.4720 -0.8677 0.4390 0.4672 3.5804 1.0809 0.9894 1.0230 1.8395 0.7653 0.7650 0.8137 0.7879 1.6843 0.8111 1.6827 0.8114 0.8047 0.8097 1.6938 0.8145 1.6954 0.7868 1.6594 0.8131 0.8138 1.6731 0.7937 0.8027 1.6841 0.7907 0.7943 3.5804 1.0809 0.9894 1.0230 1.8395 0.7653 0.7650 0.8137 0.7879 1.6843 0.8111 1.6827 0.8114 0.8047 0.8097 1.6938 0.8145 1.6954 0.7868 1.6594 0.8131 0.8138 1.6731 0.7937 0.8027 1.6841 0.7907 0.7943 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0483 0.8323 0.8814 0.7438 0.5124 0.5243 0.2453 0.2353 0.7080 0.1054 0.7855 0.7124 0.7915 0.1474 0.7123 0.6711 0.1352 0.6975 0.1151 0.6797 0.6649 0.7441 0.2060 0.7904 0.5929 0.7889 0.6889 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012141223 -934.180968109585 -5.61512 4.64870 -0.96642 18.90775 -17.93475 0.97300 -4.22262 4.42792 0.20530 1.38667 3.52464 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6405,-1.7063,.3537;.7734,-2.9038,-.2754;-.67,-1.1971,.1442;.8631,-1.7682,1.7325;1.6559,-.7441,-.2069;1.7981,.1285,.3314;1.5232,-.4615,-1.1866;.3046,-.0872,-2.7542;.1042,.6165,3.9103;-2.4517,.9164,1.5209;-1.6479,.9283,2.0641;1.8389,1.4788,.9578;1.2674,1.4375,1.7403;-2.5931,-.0162,1.3424;1.3872,2.0473,.2994;1.1941,.2183,-2.5084;1.0691,1.1491,-2.2454;.0109,.5739,2.9566;.2636,-.326,2.6929;-1.9757,2.007,-.9541;-2.1896,1.6742,-.0552;-2.1131,1.2622,-1.552;.5283,2.5976,-1.1586;.629,3.5029,-1.4587;-.4575,2.4253,-1.0651;-1.5209,-.5855,-2.4068;-1.9464,-1.2637,-2.9349;-1.3293,-.9864,-1.5455; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 964.0306127748 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 1.881e-02 Time for diagonalization 0.014 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 0.028 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6405,-1.7063,.3537;.7734,-2.9038,-.2754;-.67,-1.1971,.1442;.8631,-1.7682,1.7325;1.6559,-.7441,-.2069;1.7981,.1285,.3314;1.5232,-.4615,-1.1866;.3046,-.0872,-2.7542;.1042,.6165,3.9103;-2.4517,.9164,1.5209;-1.6479,.9283,2.0641;1.8389,1.4788,.9578;1.2674,1.4375,1.7403;-2.5931,-.0162,1.3424;1.3872,2.0473,.2994;1.1941,.2183,-2.5084;1.0691,1.1491,-2.2454;.0109,.5739,2.9566;.2636,-.326,2.6929;-1.9757,2.007,-.9541;-2.1896,1.6742,-.0552;-2.1131,1.2622,-1.552;.5283,2.5976,-1.1586;.629,3.5029,-1.4587;-.4575,2.4253,-1.0651;-1.5209,-.5855,-2.4068;-1.9464,-1.2637,-2.9349;-1.3293,-.9864,-1.5455; -934.27281170 964.03061277 -1898.30342447 -3215.75311094 1317.44968647 -1862.87761955 928.60480785 2.00610378 55.999933843903 55.999933843903 111.999867687805 -59.247576669490 -5.082916833193 -64.330493502683 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0792 -681.9704 -681.4002 -531.4082 -531.3468 -531.2072 -530.7978 -530.6640 -530.6517 -530.4796 -530.2926 -192.4372 -35.8706 -34.6600 -34.4145 -31.7056 -31.3763 -31.2019 -30.8863 -30.6479 -30.5509 -30.3240 -30.0088 -17.9520 -17.4564 -17.3793 -17.2650 -16.8434 -16.6236 -16.4008 -16.3332 -16.2346 -16.0894 -15.4359 -15.1280 -13.8764 -13.6784 -13.4413 -13.3206 -12.9755 -12.8790 -12.7516 -12.5532 -12.3865 -12.2089 -11.9857 -11.7411 -11.6440 -11.5183 -11.1198 -10.9919 -10.6719 -10.4426 -10.3944 -10.2916 -10.1041 2.0957 2.7487 3.3303 3.9623 4.8500 5.4521 5.4584 5.9983 6.2247 7.0691 7.2336 7.6185 7.6652 8.1857 8.6524 8.7600 8.7924 9.4730 9.7652 10.6554 11.1887 12.7907 14.1013 15.0401 21.8871 22.1587 22.3093 22.5873 23.3006 23.3300 23.7047 23.9797 24.2471 24.7167 24.9303 25.1862 25.3228 25.5254 26.0104 26.2884 26.5911 27.0658 27.2595 27.7373 28.2367 28.8205 28.9876 29.1550 29.2254 29.8191 29.9326 30.6022 30.7327 31.0771 31.2160 31.5871 31.8712 32.5782 32.7936 33.0610 33.1611 33.5600 33.7867 33.9629 34.3094 34.8251 34.9397 35.4338 35.5009 36.0463 36.4795 36.5426 36.8776 37.3040 37.6485 37.9240 38.3107 40.4032 40.7853 41.6124 42.0904 44.8587 45.6025 45.9448 46.6832 47.2424 47.2920 47.4304 47.5538 47.6224 47.7515 47.8091 48.0228 48.0568 48.0962 48.2297 48.3628 48.4242 48.5004 48.5578 48.6953 48.7370 48.9458 48.9921 49.1628 49.3620 50.2287 51.1935 51.6110 52.3885 52.4800 52.5577 52.9592 53.1502 53.5607 54.0874 54.5654 55.7663 56.1805 60.0074 65.8395 66.2692 66.8798 67.5432 67.9979 68.1411 68.4978 68.8572 69.3132 69.4532 69.8187 72.8133 73.1571 73.2931 73.4788 73.7009 74.6650 75.0673 76.8306 79.4752 82.4983 87.9823 88.8391 89.8134 270.0764 687.2604 688.2907 690.5902 692.3858 693.2944 694.2718 695.7227 698.0395 889.9672 891.7284 899.5533 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.750832 -0.338901 -0.420967 -0.391069 -0.797599 0.508684 0.509897 0.450280 0.442199 -0.854689 0.451456 -0.887291 0.450477 0.426775 0.460531 -0.878707 0.451963 -0.866315 0.474143 -0.892934 0.460485 0.439405 -0.893698 0.434580 0.472060 -0.867713 0.438956 0.467161 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2492 9.3389 9.4210 9.3911 8.7976 0.4913 0.4901 0.5497 0.5578 8.8547 0.5485 8.8873 0.5495 0.5732 0.5395 8.8787 0.5480 8.8663 0.5259 8.8929 0.5395 0.5606 8.8937 0.5654 0.5279 8.8677 0.5610 0.5328 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7508 -0.3389 -0.4210 -0.3911 -0.7976 0.5087 0.5099 0.4503 0.4422 -0.8547 0.4515 -0.8873 0.4505 0.4268 0.4605 -0.8787 0.4520 -0.8663 0.4741 -0.8929 0.4605 0.4394 -0.8937 0.4346 0.4721 -0.8677 0.4390 0.4672 3.5817 1.0815 0.9894 1.0233 1.8397 0.7654 0.7648 0.8136 0.7878 1.6845 0.8111 1.6830 0.8115 0.8049 0.8097 1.6935 0.8145 1.6955 0.7869 1.6594 0.8132 0.8139 1.6733 0.7936 0.8028 1.6840 0.7908 0.7944 3.5817 1.0815 0.9894 1.0233 1.8397 0.7654 0.7648 0.8136 0.7878 1.6845 0.8111 1.6830 0.8115 0.8049 0.8097 1.6935 0.8145 1.6955 0.7869 1.6594 0.8132 0.8139 1.6733 0.7936 0.8028 1.6840 0.7908 0.7944 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.0489 0.8318 0.8826 0.7439 0.5121 0.5246 0.2457 0.2349 0.7082 0.1050 0.7855 0.7128 0.7911 0.1474 0.7125 0.6709 0.1353 0.6972 0.1152 0.6804 0.6650 0.7440 0.2060 0.7903 0.5929 0.7889 0.6888 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012143483 -934.180980619775 -5.61420 4.64950 -0.96470 18.89991 -17.92510 0.97481 -4.21023 4.41823 0.20800 1.38714 3.52584 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6407,-1.7058,.3529;.772,-2.9026,-.2768;-.6693,-1.1945,.1437;.8633,-1.7695,1.731;1.6565,-.7437,-.2069;1.7972,.13,.3305;1.525,-.463,-1.1873;.3046,-.0887,-2.7538;.1036,.6188,3.9129;-2.4503,.9109,1.5159;-1.6505,.9273,2.0648;1.8378,1.4796,.9582;1.2666,1.4383,1.7412;-2.5848,-.0223,1.3358;1.3863,2.0485,.2999;1.1942,.2182,-2.509;1.0689,1.1487,-2.2447;.0112,.575,2.959;.2631,-.3256,2.6976;-1.9757,2.0082,-.9552;-2.1902,1.6748,-.057;-2.1132,1.2639,-1.5536;.5296,2.5959,-1.1587;.631,3.501,-1.4589;-.456,2.4244,-1.0656;-1.5253,-.5832,-2.4034;-1.9523,-1.2615,-2.9303;-1.3275,-.985,-1.5437; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 964.1770920392 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 1.879e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.035 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6407,-1.7058,.3529;.772,-2.9026,-.2768;-.6693,-1.1945,.1437;.8633,-1.7695,1.731;1.6565,-.7437,-.2069;1.7972,.13,.3305;1.525,-.463,-1.1873;.3046,-.0887,-2.7538;.1036,.6188,3.9129;-2.4503,.9109,1.5159;-1.6505,.9273,2.0648;1.8378,1.4796,.9582;1.2666,1.4383,1.7412;-2.5848,-.0223,1.3358;1.3863,2.0485,.2999;1.1942,.2182,-2.509;1.0689,1.1487,-2.2447;.0112,.575,2.959;.2631,-.3256,2.6976;-1.9757,2.0082,-.9552;-2.1902,1.6748,-.057;-2.1132,1.2639,-1.5536;.5296,2.5959,-1.1587;.631,3.501,-1.4589;-.456,2.4244,-1.0656;-1.5253,-.5832,-2.4034;-1.9523,-1.2615,-2.9303;-1.3275,-.985,-1.5437; -934.27286131 964.17709204 -1898.44995335 -3216.04916958 1317.59921623 -1862.87811885 928.60525753 2.00610335 55.999938958830 55.999938958830 111.999877917659 -59.247625329821 -5.082934418147 -64.330559747968 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0805 -681.9666 -681.4032 -531.4124 -531.3467 -531.2013 -530.8021 -530.6624 -530.6511 -530.4745 -530.2848 -192.4335 -35.8733 -34.6603 -34.4193 -31.7034 -31.3789 -31.1946 -30.8889 -30.6447 -30.5488 -30.3216 -30.0057 -17.9507 -17.4550 -17.3776 -17.2617 -16.8466 -16.6253 -16.4002 -16.3319 -16.2295 -16.0871 -15.4396 -15.1295 -13.8739 -13.6783 -13.4421 -13.3196 -12.9750 -12.8797 -12.7522 -12.5514 -12.3860 -12.2085 -11.9858 -11.7389 -11.6447 -11.5183 -11.1216 -10.9861 -10.6750 -10.4420 -10.3930 -10.2897 -10.0974 2.0968 2.7473 3.3309 3.9698 4.8472 5.4496 5.4637 6.0014 6.2264 7.0679 7.2278 7.6200 7.6630 8.1865 8.6551 8.7589 8.7963 9.4704 9.7665 10.6574 11.1903 12.7928 14.1107 15.0533 21.8935 22.1568 22.3064 22.5881 23.3014 23.3272 23.7073 23.9848 24.2500 24.7178 24.9317 25.1893 25.3181 25.5241 26.0134 26.2870 26.5882 27.0716 27.2638 27.7441 28.2400 28.8190 28.9920 29.1483 29.2227 29.8144 29.9340 30.5990 30.7328 31.0802 31.2112 31.5926 31.8705 32.5781 32.7887 33.0586 33.1619 33.5572 33.7878 33.9667 34.3116 34.8255 34.9398 35.4472 35.5052 36.0395 36.4780 36.5482 36.8836 37.3213 37.6546 37.9477 38.3074 40.4046 40.7856 41.6028 42.0939 44.8662 45.6248 45.9519 46.6832 47.2427 47.2941 47.4317 47.5562 47.6321 47.7537 47.8066 48.0257 48.0533 48.1000 48.2316 48.3616 48.4239 48.5044 48.5608 48.6996 48.7394 48.9496 48.9956 49.1614 49.3610 50.2325 51.1954 51.6143 52.3913 52.4830 52.5604 52.9544 53.1528 53.5532 54.0816 54.5541 55.7822 56.1929 60.0128 65.8598 66.2476 66.8706 67.5364 67.9855 68.1583 68.5060 68.8511 69.3102 69.4535 69.8172 72.8030 73.1576 73.2882 73.4470 73.6973 74.6831 75.0486 76.8250 79.4577 82.5095 87.9920 88.8543 89.8240 270.0882 687.2598 688.2746 690.6143 692.3595 693.2933 694.2629 695.7267 698.0323 889.9686 891.7442 899.5691 0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.750157 -0.338558 -0.421125 -0.390549 -0.797547 0.508706 0.509839 0.449989 0.442119 -0.854743 0.451248 -0.887318 0.450530 0.426971 0.460607 -0.878664 0.452080 -0.865890 0.473910 -0.893221 0.460580 0.439586 -0.893641 0.434671 0.472087 -0.867918 0.438847 0.467249 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2498 9.3386 9.4211 9.3905 8.7975 0.4913 0.4902 0.5500 0.5579 8.8547 0.5488 8.8873 0.5495 0.5730 0.5394 8.8787 0.5479 8.8659 0.5261 8.8932 0.5394 0.5604 8.8936 0.5653 0.5279 8.8679 0.5612 0.5328 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7502 -0.3386 -0.4211 -0.3905 -0.7975 0.5087 0.5098 0.4500 0.4421 -0.8547 0.4512 -0.8873 0.4505 0.4270 0.4606 -0.8787 0.4521 -0.8659 0.4739 -0.8932 0.4606 0.4396 -0.8936 0.4347 0.4721 -0.8679 0.4388 0.4672 3.5826 1.0819 0.9893 1.0238 1.8398 0.7653 0.7649 0.8138 0.7879 1.6845 0.8112 1.6830 0.8114 0.8050 0.8096 1.6934 0.8144 1.6958 0.7870 1.6593 0.8131 0.8138 1.6736 0.7935 0.8029 1.6837 0.7909 0.7944 3.5826 1.0819 0.9893 1.0238 1.8398 0.7653 0.7649 0.8138 0.7879 1.6845 0.8112 1.6830 0.8114 0.8050 0.8096 1.6934 0.8144 1.6958 0.7870 1.6593 0.8131 0.8138 1.6736 0.7935 0.8029 1.6837 0.7909 0.7944 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0492 0.8308 0.8841 0.7437 0.5119 0.5251 0.2458 0.2345 0.7087 0.1047 0.7856 0.7134 0.7907 0.1472 0.7125 0.6707 0.1354 0.6969 0.1154 0.6814 0.6651 0.7436 0.2061 0.7902 0.5928 0.7890 0.6884 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012147023 -934.180984021933 -5.60979 4.65131 -0.95848 18.89406 -17.91768 0.97638 -4.19796 4.41449 0.21653 1.38524 3.52100 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6411,-1.7062,.3528;.7723,-2.9023,-.2781;-.6689,-1.1946,.1433;.8633,-1.7709,1.7307;1.6568,-.7436,-.2068;1.7969,.13,.3308;1.525,-.463,-1.187;.3058,-.0885,-2.7554;.1043,.6202,3.9145;-2.451,.9087,1.515;-1.6513,.9276,2.0637;1.8367,1.4792,.9585;1.2658,1.438,1.7415;-2.5799,-.0248,1.3316;1.3851,2.0479,.2999;1.1947,.2183,-2.5095;1.0688,1.1486,-2.2447;.011,.5758,2.9608;.2633,-.3247,2.6998;-1.9763,2.0091,-.9556;-2.1898,1.6751,-.0571;-2.1138,1.2647,-1.554;.5296,2.5949,-1.1584;.632,3.4998,-1.4592;-.4562,2.4241,-1.0672;-1.5243,-.5829,-2.4029;-1.9548,-1.2609,-2.9272;-1.3298,-.982,-1.5413; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 964.1521613605 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 1.880e-02 Time for diagonalization 0.014 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 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6411,-1.7062,.3528;.7723,-2.9023,-.2781;-.6689,-1.1946,.1433;.8633,-1.7709,1.7307;1.6568,-.7436,-.2068;1.7969,.13,.3308;1.525,-.463,-1.187;.3058,-.0885,-2.7554;.1043,.6202,3.9145;-2.451,.9087,1.515;-1.6513,.9276,2.0637;1.8367,1.4792,.9585;1.2658,1.438,1.7415;-2.5799,-.0248,1.3316;1.3851,2.0479,.2999;1.1947,.2183,-2.5095;1.0688,1.1486,-2.2447;.011,.5758,2.9608;.2633,-.3247,2.6998;-1.9763,2.0091,-.9556;-2.1898,1.6751,-.0571;-2.1138,1.2647,-1.554;.5296,2.5949,-1.1584;.632,3.4998,-1.4592;-.4562,2.4241,-1.0672;-1.5243,-.5829,-2.4029;-1.9548,-1.2609,-2.9272;-1.3298,-.982,-1.5413; -934.27285227 964.15216136 -1898.42501364 -3215.99389661 1317.56888297 -1862.87860054 928.60574827 2.00610281 55.999940609590 55.999940609590 111.999881219181 -59.247655135056 -5.082910137879 -64.330565272935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0834 -681.9667 -681.4038 -531.4139 -531.3462 -531.1973 -530.8082 -530.6626 -530.6470 -530.4786 -530.2901 -192.4352 -35.8741 -34.6616 -34.4198 -31.7040 -31.3815 -31.1926 -30.8929 -30.6446 -30.5519 -30.3229 -30.0093 -17.9509 -17.4558 -17.3792 -17.2611 -16.8493 -16.6282 -16.3992 -16.3335 -16.2306 -16.0872 -15.4413 -15.1300 -13.8755 -13.6790 -13.4436 -13.3219 -12.9770 -12.8785 -12.7528 -12.5533 -12.3871 -12.2088 -11.9874 -11.7411 -11.6453 -11.5194 -11.1243 -10.9846 -10.6787 -10.4420 -10.3925 -10.2921 -10.1017 2.0944 2.7466 3.3289 3.9696 4.8478 5.4504 5.4590 5.9983 6.2305 7.0671 7.2248 7.6173 7.6634 8.1866 8.6508 8.7575 8.7930 9.4682 9.7609 10.6579 11.1877 12.7862 14.1125 15.0500 21.8943 22.1533 22.3036 22.5836 23.3035 23.3263 23.7063 23.9837 24.2510 24.7175 24.9334 25.1899 25.3178 25.5228 26.0156 26.2870 26.5871 27.0785 27.2656 27.7422 28.2376 28.8141 28.9915 29.1469 29.2235 29.8120 29.9320 30.5981 30.7212 31.0805 31.2066 31.5893 31.8682 32.5788 32.7810 33.0574 33.1591 33.5576 33.7851 33.9657 34.3127 34.8247 34.9389 35.4414 35.5069 36.0382 36.4716 36.5491 36.8861 37.3306 37.6529 37.9654 38.3061 40.4037 40.7841 41.6009 42.0948 44.8667 45.6246 45.9486 46.6807 47.2409 47.2935 47.4300 47.5565 47.6307 47.7522 47.8042 48.0210 48.0485 48.0993 48.2308 48.3613 48.4227 48.5018 48.5590 48.6977 48.7382 48.9450 48.9935 49.1609 49.3621 50.2293 51.1928 51.6122 52.3967 52.4814 52.5600 52.9478 53.1516 53.5491 54.0773 54.5545 55.7786 56.1874 60.0078 65.8641 66.2281 66.8736 67.5258 67.9806 68.1625 68.5076 68.8354 69.3099 69.4518 69.8166 72.8050 73.1517 73.3069 73.4368 73.6983 74.6647 75.0469 76.8194 79.4630 82.5056 87.9883 88.8485 89.8268 270.0869 687.2563 688.2686 690.6138 692.3463 693.2898 694.2648 695.7212 698.0339 889.9641 891.7435 899.5670 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.750153 -0.338539 -0.421257 -0.390385 -0.797541 0.508737 0.509846 0.450110 0.442162 -0.854608 0.451155 -0.887386 0.450499 0.427019 0.460660 -0.878607 0.451971 -0.865714 0.473760 -0.893069 0.460429 0.439483 -0.893632 0.434735 0.472084 -0.867980 0.438805 0.467111 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2498 9.3385 9.4213 9.3904 8.7975 0.4913 0.4902 0.5499 0.5578 8.8546 0.5488 8.8874 0.5495 0.5730 0.5393 8.8786 0.5480 8.8657 0.5262 8.8931 0.5396 0.5605 8.8936 0.5653 0.5279 8.8680 0.5612 0.5329 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7502 -0.3385 -0.4213 -0.3904 -0.7975 0.5087 0.5098 0.4501 0.4422 -0.8546 0.4512 -0.8874 0.4505 0.4270 0.4607 -0.8786 0.4520 -0.8657 0.4738 -0.8931 0.4604 0.4395 -0.8936 0.4347 0.4721 -0.8680 0.4388 0.4671 3.5825 1.0819 0.9891 1.0240 1.8398 0.7653 0.7649 0.8136 0.7879 1.6847 0.8112 1.6829 0.8115 0.8051 0.8095 1.6934 0.8145 1.6959 0.7870 1.6595 0.8132 0.8139 1.6736 0.7934 0.8029 1.6836 0.7909 0.7946 3.5825 1.0819 0.9891 1.0240 1.8398 0.7653 0.7649 0.8136 0.7879 1.6847 0.8112 1.6829 0.8115 0.8051 0.8095 1.6934 0.8145 1.6959 0.7870 1.6595 0.8132 0.8139 1.6736 0.7934 0.8029 1.6836 0.7909 0.7946 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0492 0.8302 0.8847 0.7437 0.5119 0.5252 0.2458 0.2344 0.7089 0.1043 0.7856 0.7138 0.7905 0.1473 0.7125 0.6706 0.1355 0.6970 0.1155 0.6820 0.6652 0.7436 0.2062 0.7902 0.5928 0.7890 0.6883 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012147734 -934.180987987006 -5.61134 4.65476 -0.95658 18.90071 -17.91935 0.98136 -4.19389 4.41205 0.21817 1.38770 3.52726 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 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6411,-1.7062,.3528;.7723,-2.9023,-.2781;-.6689,-1.1946,.1433;.8633,-1.7709,1.7307;1.6568,-.7436,-.2068;1.7969,.13,.3308;1.525,-.463,-1.187;.3058,-.0885,-2.7554;.1043,.6202,3.9145;-2.451,.9087,1.515;-1.6513,.9276,2.0637;1.8367,1.4792,.9585;1.2658,1.438,1.7415;-2.5799,-.0248,1.3316;1.3851,2.0479,.2999;1.1947,.2183,-2.5095;1.0688,1.1486,-2.2447;.011,.5758,2.9608;.2633,-.3247,2.6998;-1.9763,2.0091,-.9556;-2.1898,1.6751,-.0571;-2.1138,1.2647,-1.554;.5296,2.5949,-1.1584;.632,3.4998,-1.4592;-.4562,2.4241,-1.0672;-1.5243,-.5829,-2.4029;-1.9548,-1.2609,-2.9272;-1.3298,-.982,-1.5413; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 964.1521613605 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 1.880e-02 Time for diagonalization 0.014 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 0.027 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.6411,-1.7062,.3528;.7723,-2.9023,-.2781;-.6689,-1.1946,.1433;.8633,-1.7709,1.7307;1.6568,-.7436,-.2068;1.7969,.13,.3308;1.525,-.463,-1.187;.3058,-.0885,-2.7554;.1043,.6202,3.9145;-2.451,.9087,1.515;-1.6513,.9276,2.0637;1.8367,1.4792,.9585;1.2658,1.438,1.7415;-2.5799,-.0248,1.3316;1.3851,2.0479,.2999;1.1947,.2183,-2.5095;1.0688,1.1486,-2.2447;.011,.5758,2.9608;.2633,-.3247,2.6998;-1.9763,2.0091,-.9556;-2.1898,1.6751,-.0571;-2.1138,1.2647,-1.554;.5296,2.5949,-1.1584;.632,3.4998,-1.4592;-.4562,2.4241,-1.0672;-1.5243,-.5829,-2.4029;-1.9548,-1.2609,-2.9272;-1.3298,-.982,-1.5413; -934.27285403 964.15216136 -1898.42501539 -3215.99406498 1317.56904959 -1862.87871486 928.60586084 2.00610269 55.999940608889 55.999940608889 111.999881217778 -59.247658120552 -5.082910156153 -64.330568276705 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0852 -681.9659 -681.4040 -531.4135 -531.3462 -531.1975 -530.8094 -530.6626 -530.6463 -530.4789 -530.2895 -192.4349 -35.8743 -34.6617 -34.4199 -31.7040 -31.3814 -31.1926 -30.8932 -30.6445 -30.5520 -30.3229 -30.0093 -17.9509 -17.4557 -17.3792 -17.2611 -16.8496 -16.6283 -16.3990 -16.3337 -16.2307 -16.0873 -15.4414 -15.1300 -13.8756 -13.6790 -13.4437 -13.3221 -12.9770 -12.8785 -12.7528 -12.5533 -12.3872 -12.2088 -11.9874 -11.7412 -11.6454 -11.5195 -11.1243 -10.9846 -10.6791 -10.4420 -10.3923 -10.2922 -10.1016 2.0944 2.7466 3.3288 3.9696 4.8478 5.4504 5.4589 5.9982 6.2304 7.0670 7.2247 7.6173 7.6634 8.1866 8.6508 8.7575 8.7930 9.4683 9.7607 10.6578 11.1878 12.7862 14.1126 15.0501 21.8943 22.1532 22.3036 22.5836 23.3035 23.3262 23.7063 23.9837 24.2509 24.7175 24.9333 25.1899 25.3177 25.5227 26.0156 26.2869 26.5871 27.0784 27.2655 27.7421 28.2376 28.8141 28.9915 29.1469 29.2234 29.8120 29.9319 30.5981 30.7211 31.0804 31.2066 31.5893 31.8681 32.5788 32.7810 33.0573 33.1590 33.5576 33.7851 33.9657 34.3127 34.8247 34.9389 35.4412 35.5068 36.0381 36.4716 36.5491 36.8861 37.3305 37.6529 37.9653 38.3061 40.4036 40.7841 41.6008 42.0947 44.8667 45.6246 45.9486 46.6807 47.2409 47.2936 47.4300 47.5564 47.6307 47.7522 47.8041 48.0209 48.0483 48.0993 48.2308 48.3613 48.4227 48.5016 48.5590 48.6977 48.7382 48.9449 48.9935 49.1608 49.3621 50.2293 51.1928 51.6122 52.3966 52.4814 52.5600 52.9478 53.1516 53.5490 54.0771 54.5544 55.7786 56.1873 60.0078 65.8642 66.2280 66.8737 67.5258 67.9806 68.1624 68.5076 68.8354 69.3100 69.4517 69.8164 72.8051 73.1517 73.3068 73.4368 73.6984 74.6647 75.0469 76.8192 79.4631 82.5057 87.9882 88.8486 89.8269 270.0871 687.2561 688.2687 690.6136 692.3464 693.2897 694.2651 695.7211 698.0339 889.9636 891.7434 899.5666 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.750168 -0.338543 -0.421275 -0.390379 -0.797543 0.508736 0.509846 0.450108 0.442161 -0.854611 0.451156 -0.887385 0.450498 0.427020 0.460661 -0.878597 0.451967 -0.865708 0.473756 -0.893056 0.460424 0.439479 -0.893650 0.434743 0.472087 -0.867982 0.438805 0.467113 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2498 9.3385 9.4213 9.3904 8.7975 0.4913 0.4902 0.5499 0.5578 8.8546 0.5488 8.8874 0.5495 0.5730 0.5393 8.8786 0.5480 8.8657 0.5262 8.8931 0.5396 0.5605 8.8936 0.5653 0.5279 8.8680 0.5612 0.5329 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7502 -0.3385 -0.4213 -0.3904 -0.7975 0.5087 0.5098 0.4501 0.4422 -0.8546 0.4512 -0.8874 0.4505 0.4270 0.4607 -0.8786 0.4520 -0.8657 0.4738 -0.8931 0.4604 0.4395 -0.8936 0.4347 0.4721 -0.8680 0.4388 0.4671 3.5825 1.0819 0.9891 1.0241 1.8398 0.7653 0.7649 0.8136 0.7879 1.6847 0.8112 1.6829 0.8115 0.8051 0.8095 1.6935 0.8145 1.6959 0.7870 1.6595 0.8132 0.8139 1.6736 0.7934 0.8029 1.6836 0.7909 0.7946 3.5825 1.0819 0.9891 1.0241 1.8398 0.7653 0.7649 0.8136 0.7879 1.6847 0.8112 1.6829 0.8115 0.8051 0.8095 1.6935 0.8145 1.6959 0.7870 1.6595 0.8132 0.8139 1.6736 0.7934 0.8029 1.6836 0.7909 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0492 0.8301 0.8847 0.7437 0.5119 0.5252 0.2458 0.2344 0.7089 0.1043 0.7856 0.7138 0.7905 0.1473 0.7125 0.6706 0.1355 0.6970 0.1155 0.6820 0.6652 0.7436 0.2062 0.7902 0.5928 0.7890 0.6883 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 15 7 15 7 25 8 17 9 10 9 13 9 20 11 12 11 14 14 22 15 16 16 22 17 18 19 20 19 21 19 24 22 23 22 24 25 26 25 27 -0.012147734 -934.180989738352 -5.61134 4.65477 -0.95657 18.90071 -17.91937 0.98133 -4.19389 4.41206 0.21817 1.38767 3.52718