Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8362,-1.2715,.8193;.0964,-.0946,.7262;.1755,-2.1639,1.6919;.866,-1.9079,-.4643;2.1589,-.9242,1.2664;2.7183,-1.6921,1.3915;-.5387,2.7604,-.1751;-2.3116,-1.5232,-.6938;-1.4062,2.4184,-.5132;-1.1873,1.5619,-1.4259;-2.4614,1.2379,1.6622;-1.6621,1.209,2.1974;-1.8722,2.0114,.2609;-2.6416,.3025,1.4716;-1.9216,-1.5376,-1.5843;-1.1006,-2.0268,-1.4615;.9759,3.2624,.3157;1.3163,3.9765,-.2279;1.6494,2.5556,.2795;-2.5596,-1.597,1.192;-1.6705,-1.854,1.487;-3.1735,-2.2187,1.5874;1.5579,.2013,-2.3206;2.0754,.6985,-1.6635;1.5062,-.6829,-1.9366;-.9802,.8132,-2.2529;.0107,.6412,-2.3203;-1.4097,-.067,-2.026;2.8785,1.2715,-.0417;2.69,.4748,.5174;3.8175,1.4492,.0341; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.3300464614 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.126e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8362,-1.2715,.8193;.0964,-.0946,.7262;.1755,-2.1639,1.6919;.866,-1.9079,-.4643;2.1589,-.9242,1.2664;2.7183,-1.6921,1.3915;-.5387,2.7604,-.1751;-2.3116,-1.5232,-.6938;-1.4062,2.4184,-.5132;-1.1873,1.5619,-1.4259;-2.4614,1.2379,1.6622;-1.6621,1.209,2.1974;-1.8722,2.0114,.2609;-2.6416,.3025,1.4716;-1.9216,-1.5376,-1.5843;-1.1006,-2.0268,-1.4615;.9759,3.2624,.3157;1.3163,3.9765,-.2279;1.6494,2.5556,.2795;-2.5596,-1.597,1.192;-1.6705,-1.854,1.487;-3.1735,-2.2187,1.5874;1.5579,.2013,-2.3206;2.0754,.6985,-1.6635;1.5062,-.6829,-1.9366;-.9802,.8132,-2.2529;.0107,.6412,-2.3203;-1.4097,-.067,-2.026;2.8785,1.2715,-.0417;2.69,.4748,.5174;3.8175,1.4492,.0341; -1010.55862082 1115.33004646 -2125.88866728 -3624.07108065 1498.18241337 -2014.96409802 1004.40547720 2.00612615 60.999873007253 60.999873007253 121.999746014505 -64.257930690154 -5.531376434940 -69.789307125093 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4779 -681.4136 -681.2441 -531.2717 -531.0385 -530.9301 -530.5882 -530.5298 -530.4947 -530.4712 -530.3971 -530.0135 -191.7105 -35.3071 -34.0013 -33.9886 -31.6185 -31.2304 -30.9644 -30.7499 -30.5337 -30.4052 -30.3285 -30.0307 -29.8156 -17.2580 -17.1485 -17.0649 -16.9581 -16.9012 -16.4869 -16.4214 -16.3166 -16.2538 -16.1344 -15.6444 -14.9454 -14.7820 -13.7108 -13.6086 -13.4862 -13.0389 -12.7585 -12.6605 -12.4553 -12.4270 -12.2274 -12.1660 -11.7779 -11.6802 -11.6353 -11.2572 -10.9469 -10.9243 -10.7561 -10.3926 -10.3557 -10.3001 -10.2532 -10.0965 -9.8410 2.3151 2.8180 3.6603 3.9522 4.2270 4.3894 5.2942 5.7293 6.3682 6.9452 7.1428 7.3221 7.8757 8.1642 8.2418 8.6897 9.0912 9.5519 9.8861 9.9583 10.7494 10.8946 12.9741 13.3302 13.9826 15.3778 20.2915 21.0412 22.5400 22.9886 23.2149 23.3198 23.6093 23.9175 24.1925 24.6120 24.8383 24.9470 25.0237 25.3490 25.9293 26.0600 26.4739 26.6153 26.8154 27.2178 27.3554 27.5037 27.9862 28.0478 28.4009 29.2657 29.4543 29.8525 30.2954 30.4296 30.8225 30.8898 31.1717 31.3415 31.5830 31.9672 32.0744 32.5397 33.0622 33.2557 33.4178 33.7131 33.8155 34.0589 34.4552 34.5804 35.0725 35.4759 35.7277 36.1122 36.5412 36.7333 37.4650 37.9214 38.0176 38.1808 39.2383 39.5405 40.9170 41.2552 41.8786 42.2307 45.2109 46.4210 46.7385 46.8994 47.0763 47.2945 47.3135 47.5256 47.7137 47.8420 47.8923 47.9536 48.0538 48.0765 48.1277 48.2396 48.2650 48.3517 48.4185 48.4929 48.5880 48.7914 48.8914 49.2513 49.3435 49.4737 50.2862 50.3829 50.6071 51.2941 51.5003 52.2712 52.6861 52.8630 53.1358 53.6421 53.7988 54.0236 54.6916 55.0124 55.7435 57.7492 63.5640 65.7802 66.5000 66.7406 66.9732 67.6633 67.8109 68.1109 68.4066 69.7116 71.9000 71.9265 72.8686 73.2411 73.3206 73.4401 73.5547 73.9211 74.2418 75.5276 76.2073 77.3547 81.2171 84.1345 87.8318 89.2692 89.5252 271.0641 688.2051 689.1110 689.5379 692.7915 693.0936 693.9048 695.3926 696.5144 698.8487 890.1260 891.1596 899.8193 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705598 -0.409653 -0.408749 -0.427649 -0.729661 0.435619 0.474969 0.457021 -0.916788 0.506813 -0.850361 0.433385 0.475107 0.454050 -0.862821 0.447318 -0.863034 0.423987 0.464963 -0.865914 0.480669 0.440587 -0.873824 0.453295 0.452472 -0.903941 0.483174 0.484969 -0.887142 0.494589 0.430951 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2944 9.4097 9.4087 9.4276 8.7297 0.5644 0.5250 0.5430 8.9168 0.4932 8.8504 0.5666 0.5249 0.5459 8.8628 0.5527 8.8630 0.5760 0.5350 8.8659 0.5193 0.5594 8.8738 0.5467 0.5475 8.9039 0.5168 0.5150 8.8871 0.5054 0.5690 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7056 -0.4097 -0.4087 -0.4276 -0.7297 0.4356 0.4750 0.4570 -0.9168 0.5068 -0.8504 0.4334 0.4751 0.4541 -0.8628 0.4473 -0.8630 0.4240 0.4650 -0.8659 0.4807 0.4406 -0.8738 0.4533 0.4525 -0.9039 0.4832 0.4850 -0.8871 0.4946 0.4310 3.6491 0.9888 1.0043 0.9829 1.8971 0.7884 0.8013 0.8070 1.6564 0.7535 1.7004 0.7978 0.8033 0.8085 1.7021 0.7999 1.6743 0.8003 0.8039 1.6988 0.7805 0.7889 1.6925 0.8127 0.8029 1.6707 0.7971 0.7947 1.6793 0.7729 0.7971 3.6491 0.9888 1.0043 0.9829 1.8971 0.7884 0.8013 0.8070 1.6564 0.7535 1.7004 0.7978 0.8033 0.8085 1.7021 0.7999 1.6743 0.8003 0.8039 1.6988 0.7805 0.7889 1.6925 0.8127 0.8029 1.6707 0.7971 0.7947 1.6793 0.7729 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9156 0.8656 0.8292 0.9310 0.7756 0.1527 0.6294 0.1675 0.7038 0.1028 0.3331 0.6312 0.4159 0.7877 0.1690 0.7108 0.7522 0.1958 0.8001 0.6777 0.1218 0.6748 0.7861 0.7027 0.7313 0.2028 0.1089 0.5908 0.5958 0.6113 0.7929 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013581514 -1010.460024460895 -3.42940 4.66923 1.23983 12.17739 -12.42542 -0.24803 -5.40045 6.12552 0.72507 1.45753 3.70476 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8349,-1.2737,.817;.0955,-.0969,.7225;.1743,-2.165,1.6917;.8662,-1.9109,-.466;2.1579,-.9257,1.2649;2.7182,-1.6931,1.3923;-.5383,2.7615,-.1786;-2.3115,-1.5236,-.6938;-1.4061,2.4193,-.5155;-1.1893,1.5629,-1.4278;-2.4581,1.2386,1.6593;-1.6652,1.2147,2.2021;-1.8707,2.0131,.26;-2.6379,.3022,1.4779;-1.9223,-1.5389,-1.5846;-1.1014,-2.0282,-1.4619;.975,3.2618,.3153;1.3147,3.9799,-.2215;1.6504,2.5573,.2774;-2.5582,-1.5972,1.1932;-1.6699,-1.8554,1.4896;-3.1734,-2.219,1.5868;1.5591,.2018,-2.3206;2.0759,.698,-1.6623;1.5076,-.683,-1.9378;-.9802,.8121,-2.2535;.0105,.6412,-2.3196;-1.4093,-.0679,-2.0262;2.878,1.2724,-.0408;2.6886,.4761,.5188;3.8172,1.4497,.035; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.3030129529 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.129e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8349,-1.2737,.817;.0955,-.0969,.7225;.1743,-2.165,1.6917;.8662,-1.9109,-.466;2.1579,-.9257,1.2649;2.7182,-1.6931,1.3923;-.5383,2.7615,-.1786;-2.3115,-1.5236,-.6938;-1.4061,2.4193,-.5155;-1.1893,1.5629,-1.4278;-2.4581,1.2386,1.6593;-1.6652,1.2147,2.2021;-1.8707,2.0131,.26;-2.6379,.3022,1.4779;-1.9223,-1.5389,-1.5846;-1.1014,-2.0282,-1.4619;.975,3.2618,.3153;1.3147,3.9799,-.2215;1.6504,2.5573,.2774;-2.5582,-1.5972,1.1932;-1.6699,-1.8554,1.4896;-3.1734,-2.219,1.5868;1.5591,.2018,-2.3206;2.0759,.698,-1.6623;1.5076,-.683,-1.9378;-.9802,.8121,-2.2535;.0105,.6412,-2.3196;-1.4093,-.0679,-2.0262;2.878,1.2724,-.0408;2.6886,.4761,.5188;3.8172,1.4497,.035; -1010.55859893 1115.30301295 -2125.86161189 -3624.03543983 1498.17382794 -2014.96598138 1004.40738245 2.00612422 60.999867194191 60.999867194191 121.999734388382 -64.258363512755 -5.531392941734 -69.789756454489 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4730 -681.4099 -681.2376 -531.2673 -531.0307 -530.9299 -530.5811 -530.5220 -530.4880 -530.4700 -530.3889 -530.0067 -191.7074 -35.2999 -33.9969 -33.9826 -31.6124 -31.2238 -30.9619 -30.7509 -30.5291 -30.4113 -30.3261 -30.0325 -29.8008 -17.2510 -17.1430 -17.0588 -16.9531 -16.8967 -16.4926 -16.4227 -16.3103 -16.2476 -16.1439 -15.6362 -14.9402 -14.7747 -13.7084 -13.6042 -13.4823 -13.0321 -12.7540 -12.6544 -12.4501 -12.4236 -12.2238 -12.1644 -11.7728 -11.6756 -11.6293 -11.2527 -10.9423 -10.9150 -10.7546 -10.3912 -10.3491 -10.2960 -10.2511 -10.0960 -9.8309 2.3214 2.8224 3.6662 3.9556 4.2315 4.3931 5.2972 5.7362 6.3729 6.9572 7.1494 7.3300 7.8829 8.1661 8.2454 8.6951 9.1008 9.5591 9.8855 9.9638 10.7507 10.8978 12.9787 13.3360 13.9742 15.3804 20.2951 21.0475 22.5464 22.9967 23.2150 23.3209 23.6098 23.9237 24.1930 24.6202 24.8419 24.9495 25.0293 25.3498 25.9366 26.0604 26.4779 26.6178 26.8245 27.2209 27.3513 27.5174 27.9933 28.0512 28.4117 29.2784 29.4564 29.8587 30.2917 30.4358 30.8266 30.8986 31.1757 31.3483 31.5885 31.9696 32.0790 32.5437 33.0734 33.2643 33.4249 33.7270 33.8213 34.0695 34.4700 34.5856 35.0792 35.4642 35.7248 36.1094 36.5413 36.7380 37.4601 37.9328 38.0167 38.1796 39.2407 39.5459 40.9149 41.2722 41.8868 42.2378 45.2226 46.4112 46.7435 46.9038 47.0733 47.3028 47.3175 47.5296 47.7173 47.8463 47.8970 47.9577 48.0561 48.0766 48.1260 48.2401 48.2664 48.3562 48.4164 48.4931 48.5830 48.7951 48.8890 49.2510 49.3265 49.4720 50.2852 50.3944 50.6120 51.3052 51.5098 52.2732 52.6933 52.8682 53.1484 53.6463 53.8047 54.0319 54.6957 55.0045 55.7437 57.7564 63.5435 65.7968 66.5227 66.7740 66.9773 67.6683 67.8381 68.1366 68.4155 69.7021 71.8988 71.9396 72.8859 73.2537 73.3436 73.4487 73.5569 73.9289 74.2690 75.5139 76.2377 77.3656 81.2233 84.1243 87.8460 89.2660 89.5159 271.0594 688.2101 689.1176 689.5382 692.8014 693.1021 693.9106 695.3881 696.5252 698.8458 890.1316 891.1563 899.8270 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.706027 -0.409329 -0.409073 -0.427581 -0.730240 0.435455 0.475040 0.457009 -0.916963 0.507032 -0.850559 0.433384 0.475607 0.454220 -0.862766 0.447318 -0.863285 0.424072 0.465026 -0.865845 0.480612 0.440389 -0.873772 0.453272 0.452392 -0.904065 0.483126 0.484959 -0.887033 0.494617 0.430953 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2940 9.4093 9.4091 9.4276 8.7302 0.5645 0.5250 0.5430 8.9170 0.4930 8.8506 0.5666 0.5244 0.5458 8.8628 0.5527 8.8633 0.5759 0.5350 8.8658 0.5194 0.5596 8.8738 0.5467 0.5476 8.9041 0.5169 0.5150 8.8870 0.5054 0.5690 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7060 -0.4093 -0.4091 -0.4276 -0.7302 0.4355 0.4750 0.4570 -0.9170 0.5070 -0.8506 0.4334 0.4756 0.4542 -0.8628 0.4473 -0.8633 0.4241 0.4650 -0.8658 0.4806 0.4404 -0.8738 0.4533 0.4524 -0.9041 0.4831 0.4850 -0.8870 0.4946 0.4310 3.6486 0.9892 1.0040 0.9830 1.8962 0.7886 0.8012 0.8070 1.6564 0.7533 1.7001 0.7976 0.8027 0.8085 1.7022 0.7999 1.6740 0.8002 0.8039 1.6988 0.7806 0.7890 1.6925 0.8127 0.8029 1.6706 0.7972 0.7947 1.6795 0.7729 0.7971 3.6486 0.9892 1.0040 0.9830 1.8962 0.7886 0.8012 0.8070 1.6564 0.7533 1.7001 0.7976 0.8027 0.8085 1.7022 0.7999 1.6740 0.8002 0.8039 1.6988 0.7806 0.7890 1.6925 0.8127 0.8029 1.6706 0.7972 0.7947 1.6795 0.7729 0.7971 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9163 0.8650 0.8295 0.9302 0.7758 0.1526 0.6293 0.1675 0.7039 0.1026 0.3334 0.6310 0.4153 0.7880 0.1686 0.7106 0.7522 0.1957 0.8000 0.6775 0.1221 0.6747 0.7863 0.7027 0.7316 0.2025 0.1088 0.5911 0.5959 0.6114 0.7929 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013577126 -1010.460055057729 -3.42587 4.66018 1.23431 12.20401 -12.43682 -0.23281 -5.36785 6.11182 0.74397 1.45987 3.71068 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8322,-1.2799,.811;.093,-.1045,.7123;.1717,-2.1691,1.6897;.8667,-1.9202,-.4701;2.1555,-.9296,1.2611;2.7176,-1.6952,1.3943;-.5386,2.7629,-.1841;-2.3096,-1.5228,-.6919;-1.4065,2.4201,-.5201;-1.1874,1.563,-1.4276;-2.4548,1.2443,1.6585;-1.6694,1.2308,2.2101;-1.8679,2.0122,.2569;-2.6254,.3064,1.48;-1.9246,-1.5415,-1.5843;-1.1038,-2.0316,-1.4632;.9715,3.2622,.3155;1.3114,3.9891,-.207;1.649,2.5604,.2738;-2.5556,-1.5954,1.2004;-1.6673,-1.8594,1.4928;-3.1718,-2.2206,1.5873;1.5624,.2034,-2.3201;2.076,.6978,-1.6582;1.5118,-.683,-1.9407;-.9806,.8101,-2.2548;.0092,.6393,-2.3226;-1.4095,-.0696,-2.0272;2.8756,1.2758,-.0364;2.6859,.4775,.5204;3.8156,1.451,.0374; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.0450010804 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.132e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8322,-1.2799,.811;.093,-.1045,.7123;.1717,-2.1691,1.6897;.8667,-1.9202,-.4701;2.1555,-.9296,1.2611;2.7176,-1.6952,1.3943;-.5386,2.7629,-.1841;-2.3096,-1.5228,-.6919;-1.4065,2.4201,-.5201;-1.1874,1.563,-1.4276;-2.4548,1.2443,1.6585;-1.6694,1.2308,2.2101;-1.8679,2.0122,.2569;-2.6254,.3064,1.48;-1.9246,-1.5415,-1.5843;-1.1038,-2.0316,-1.4632;.9715,3.2622,.3155;1.3114,3.9891,-.207;1.649,2.5604,.2738;-2.5556,-1.5954,1.2004;-1.6673,-1.8594,1.4928;-3.1718,-2.2206,1.5873;1.5624,.2034,-2.3201;2.076,.6978,-1.6582;1.5118,-.683,-1.9407;-.9806,.8101,-2.2548;.0092,.6393,-2.3226;-1.4095,-.0696,-2.0272;2.8756,1.2758,-.0364;2.6859,.4775,.5204;3.8156,1.451,.0374; -1010.55850770 1115.04500108 -2125.60350878 -3623.52819466 1497.92468587 -2014.96829235 1004.40978465 2.00612173 60.999859885796 60.999859885796 121.999719771593 -64.258635435776 -5.531312701113 -69.789948136889 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4700 -681.4061 -681.2382 -531.2436 -531.0254 -530.9322 -530.5775 -530.5320 -530.4852 -530.4796 -530.4073 -529.9878 -191.7058 -35.2949 -33.9923 -33.9834 -31.6104 -31.2016 -30.9624 -30.7616 -30.5277 -30.4258 -30.3268 -30.0458 -29.7759 -17.2383 -17.1368 -17.0492 -16.9490 -16.8935 -16.5097 -16.4328 -16.3040 -16.2415 -16.1677 -15.6275 -14.9359 -14.7707 -13.7094 -13.5953 -13.4712 -13.0265 -12.7510 -12.6487 -12.4494 -12.4240 -12.2185 -12.1643 -11.7749 -11.6762 -11.6278 -11.2514 -10.9301 -10.8993 -10.7571 -10.3980 -10.3452 -10.2995 -10.2529 -10.1108 -9.8152 2.3262 2.8272 3.6644 3.9559 4.2333 4.3942 5.2907 5.7369 6.3839 6.9719 7.1487 7.3356 7.8900 8.1640 8.2428 8.6970 9.1136 9.5570 9.8786 9.9605 10.7495 10.8951 12.9859 13.3449 13.9529 15.3849 20.2984 21.0547 22.5582 23.0172 23.2199 23.3167 23.6098 23.9295 24.1996 24.6274 24.8408 24.9468 25.0359 25.3474 25.9473 26.0755 26.4816 26.6133 26.8237 27.2170 27.3354 27.5253 27.9942 28.0563 28.4201 29.2888 29.4475 29.8631 30.2841 30.4332 30.8270 30.8995 31.1718 31.3510 31.5938 31.9719 32.0730 32.5450 33.0838 33.2774 33.4269 33.7339 33.8236 34.0862 34.4944 34.5836 35.0864 35.4419 35.7091 36.0966 36.5380 36.7419 37.4370 37.9266 38.0102 38.1819 39.2503 39.5585 40.9167 41.2942 41.9070 42.2382 45.2307 46.4009 46.7484 46.9122 47.0632 47.3031 47.3186 47.5361 47.7297 47.8539 47.9019 47.9619 48.0508 48.0699 48.1189 48.2360 48.2649 48.3568 48.4047 48.4893 48.5604 48.7963 48.8785 49.2477 49.3010 49.4675 50.2911 50.4169 50.6246 51.3132 51.4985 52.2792 52.7091 52.8772 53.1681 53.6524 53.8255 54.0468 54.6993 54.9872 55.7532 57.7742 63.5025 65.8221 66.5436 66.8094 66.9749 67.6672 67.8722 68.1766 68.4437 69.6851 71.8814 71.9413 72.8804 73.2426 73.3724 73.4565 73.5558 73.9515 74.2978 75.4924 76.2513 77.3439 81.2221 84.1036 87.8629 89.2616 89.5040 271.0491 688.2241 689.1237 689.5325 692.8129 693.1050 693.9128 695.3834 696.5244 698.8579 890.1427 891.1433 899.8399 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.706607 -0.408655 -0.409799 -0.427341 -0.731123 0.435128 0.475218 0.456562 -0.916399 0.506963 -0.850934 0.433598 0.475819 0.454901 -0.862449 0.447367 -0.864190 0.424511 0.465406 -0.865841 0.480453 0.440067 -0.873576 0.453060 0.452154 -0.904026 0.482964 0.484796 -0.886841 0.494573 0.431027 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2934 9.4087 9.4098 9.4273 8.7311 0.5649 0.5248 0.5434 8.9164 0.4930 8.8509 0.5664 0.5242 0.5451 8.8624 0.5526 8.8642 0.5755 0.5346 8.8658 0.5195 0.5599 8.8736 0.5469 0.5478 8.9040 0.5170 0.5152 8.8868 0.5054 0.5690 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7066 -0.4087 -0.4098 -0.4273 -0.7311 0.4351 0.4752 0.4566 -0.9164 0.5070 -0.8509 0.4336 0.4758 0.4549 -0.8624 0.4474 -0.8642 0.4245 0.4654 -0.8658 0.4805 0.4401 -0.8736 0.4531 0.4522 -0.9040 0.4830 0.4848 -0.8868 0.4946 0.4310 3.6481 0.9901 1.0033 0.9832 1.8950 0.7889 0.8010 0.8074 1.6572 0.7531 1.6997 0.7970 0.8024 0.8080 1.7024 0.7998 1.6731 0.7999 0.8037 1.6984 0.7808 0.7893 1.6924 0.8129 0.8028 1.6706 0.7974 0.7949 1.6798 0.7730 0.7970 3.6481 0.9901 1.0033 0.9832 1.8950 0.7889 0.8010 0.8074 1.6572 0.7531 1.6997 0.7970 0.8024 0.8080 1.7024 0.7998 1.6731 0.7999 0.8037 1.6984 0.7808 0.7893 1.6924 0.8129 0.8028 1.6706 0.7974 0.7949 1.6798 0.7730 0.7970 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9176 0.8633 0.8306 0.9288 0.7760 0.1526 0.6290 0.1677 0.7045 0.1025 0.3350 0.6305 0.4136 0.7883 0.1688 0.7100 0.7522 0.1954 0.7996 0.6769 0.1225 0.6743 0.7865 0.7028 0.7323 0.2015 0.1089 0.5924 0.5964 0.6115 0.7929 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013569041 -1010.460103034436 -3.40259 4.64470 1.24211 12.27006 -12.47651 -0.20645 -5.31065 6.06957 0.75892 1.47017 3.73688 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8307,-1.2848,.8061;.0901,-.111,.7045;.1705,-2.1736,1.6863;.8666,-1.9273,-.4732;2.1533,-.9321,1.2576;2.7164,-1.696,1.3947;-.5378,2.7629,-.189;-2.3082,-1.5227,-.6904;-1.4064,2.4197,-.5237;-1.1912,1.5645,-1.4305;-2.4529,1.2485,1.6564;-1.6732,1.2448,2.217;-1.8657,2.0117,.2547;-2.617,.3082,1.4829;-1.9256,-1.5435,-1.5837;-1.1055,-2.0351,-1.464;.9686,3.262,.3164;1.3097,3.9973,-.1945;1.6487,2.5627,.2731;-2.5519,-1.5941,1.2044;-1.6641,-1.8602,1.4966;-3.1694,-2.2192,1.5894;1.5653,.2036,-2.3204;2.0766,.6975,-1.6564;1.5159,-.6839,-1.9437;-.9805,.8084,-2.2564;.0092,.6392,-2.3213;-1.4088,-.0713,-2.0286;2.8729,1.2774,-.0333;2.6825,.479,.5227;3.8131,1.4513,.0398; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1114.9824128505 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.135e-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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8307,-1.2848,.8061;.0901,-.111,.7045;.1705,-2.1736,1.6863;.8666,-1.9273,-.4732;2.1533,-.9321,1.2576;2.7164,-1.696,1.3947;-.5378,2.7629,-.189;-2.3082,-1.5227,-.6904;-1.4064,2.4197,-.5237;-1.1912,1.5645,-1.4305;-2.4529,1.2485,1.6564;-1.6732,1.2448,2.217;-1.8657,2.0117,.2547;-2.617,.3082,1.4829;-1.9256,-1.5435,-1.5837;-1.1055,-2.0351,-1.464;.9686,3.262,.3164;1.3097,3.9973,-.1945;1.6487,2.5627,.2731;-2.5519,-1.5941,1.2044;-1.6641,-1.8602,1.4966;-3.1694,-2.2192,1.5894;1.5653,.2036,-2.3204;2.0766,.6975,-1.6564;1.5159,-.6839,-1.9437;-.9805,.8084,-2.2564;.0092,.6392,-2.3213;-1.4088,-.0713,-2.0286;2.8729,1.2774,-.0333;2.6825,.479,.5227;3.8131,1.4513,.0398; -1010.55849834 1114.98241285 -2125.54091119 -3623.42551418 1497.88460300 -2014.96358151 1004.40508317 2.00612643 60.999852046538 60.999852046538 121.999704093075 -64.258237385299 -5.531287279254 -69.789524664553 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4580 -681.3988 -681.2302 -531.2352 -531.0133 -530.9347 -530.5666 -530.5265 -530.4940 -530.4711 -530.3991 -529.9900 -191.6996 -35.2882 -33.9834 -33.9770 -31.6010 -31.1895 -30.9632 -30.7598 -30.5176 -30.4196 -30.3189 -30.0442 -29.7716 -17.2326 -17.1304 -17.0444 -16.9419 -16.8889 -16.5128 -16.4367 -16.2945 -16.2335 -16.1677 -15.6232 -14.9283 -14.7646 -13.7092 -13.5882 -13.4622 -13.0188 -12.7419 -12.6404 -12.4434 -12.4186 -12.2105 -12.1579 -11.7683 -11.6697 -11.6208 -11.2433 -10.9222 -10.8932 -10.7584 -10.3958 -10.3346 -10.2968 -10.2481 -10.1105 -9.8113 2.3326 2.8322 3.6593 3.9609 4.2286 4.3933 5.2911 5.7408 6.3931 6.9803 7.1544 7.3407 7.8973 8.1657 8.2435 8.6974 9.1245 9.5611 9.8836 9.9692 10.7497 10.8985 12.9948 13.3565 13.9453 15.3953 20.3031 21.0641 22.5635 23.0304 23.2188 23.3122 23.6078 23.9355 24.2026 24.6402 24.8399 24.9477 25.0422 25.3407 25.9583 26.0872 26.4875 26.6055 26.8128 27.2170 27.3215 27.5321 27.9972 28.0614 28.4255 29.2964 29.4475 29.8623 30.2787 30.4386 30.8316 30.9060 31.1716 31.3573 31.5956 31.9745 32.0716 32.5474 33.0938 33.2871 33.4287 33.7437 33.8306 34.1040 34.5164 34.5900 35.0962 35.4230 35.6991 36.0872 36.5403 36.7550 37.4300 37.9361 38.0130 38.1826 39.2572 39.5670 40.9093 41.3143 41.9229 42.2467 45.2277 46.4099 46.7615 46.9235 47.0705 47.3161 47.3269 47.5427 47.7368 47.8611 47.9112 47.9647 48.0539 48.0725 48.1135 48.2393 48.2701 48.3633 48.4060 48.4908 48.5585 48.8034 48.8745 49.2512 49.3109 49.4689 50.2850 50.4307 50.6313 51.3181 51.5086 52.2838 52.7176 52.8796 53.1835 53.6590 53.8394 54.0583 54.7070 54.9792 55.7615 57.7928 63.5022 65.8354 66.5501 66.8243 66.9809 67.6726 67.8831 68.1962 68.4720 69.6771 71.8822 71.9517 72.8836 73.2501 73.3678 73.4653 73.5593 73.9593 74.2960 75.4961 76.2727 77.3456 81.2436 84.1026 87.8677 89.2780 89.5122 271.0584 688.2342 689.1303 689.5288 692.8289 693.1118 693.9103 695.3756 696.5422 698.8510 890.1654 891.1437 899.8575 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.706491 -0.408328 -0.410181 -0.426976 -0.731857 0.435193 0.475411 0.456429 -0.916603 0.507307 -0.850576 0.433344 0.476143 0.455146 -0.862399 0.447458 -0.864358 0.424561 0.465527 -0.866048 0.480537 0.439895 -0.873347 0.452937 0.452034 -0.904274 0.482798 0.484726 -0.886723 0.494692 0.431041 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2935 9.4083 9.4102 9.4270 8.7319 0.5648 0.5246 0.5436 8.9166 0.4927 8.8506 0.5667 0.5239 0.5449 8.8624 0.5525 8.8644 0.5754 0.5345 8.8660 0.5195 0.5601 8.8733 0.5471 0.5480 8.9043 0.5172 0.5153 8.8867 0.5053 0.5690 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7065 -0.4083 -0.4102 -0.4270 -0.7319 0.4352 0.4754 0.4564 -0.9166 0.5073 -0.8506 0.4333 0.4761 0.4551 -0.8624 0.4475 -0.8644 0.4246 0.4655 -0.8660 0.4805 0.4399 -0.8733 0.4529 0.4520 -0.9043 0.4828 0.4847 -0.8867 0.4947 0.4310 3.6485 0.9904 1.0029 0.9836 1.8941 0.7889 0.8009 0.8075 1.6570 0.7526 1.7000 0.7970 0.8021 0.8079 1.7024 0.7997 1.6729 0.7999 0.8036 1.6981 0.7808 0.7894 1.6924 0.8129 0.8028 1.6705 0.7976 0.7951 1.6801 0.7730 0.7970 3.6485 0.9904 1.0029 0.9836 1.8941 0.7889 0.8009 0.8075 1.6570 0.7526 1.7000 0.7970 0.8021 0.8079 1.7024 0.7997 1.6729 0.7999 0.8036 1.6981 0.7808 0.7894 1.6924 0.8129 0.8028 1.6705 0.7976 0.7951 1.6801 0.7730 0.7970 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9184 0.8624 0.8317 0.9281 0.7759 0.1524 0.6285 0.1681 0.7048 0.1022 0.3359 0.6298 0.4123 0.7888 0.1692 0.7094 0.7522 0.1950 0.7996 0.6764 0.1228 0.6738 0.7867 0.7030 0.7329 0.2008 0.1088 0.5932 0.5968 0.6116 0.7928 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013563496 -1010.460133268787 -3.38695 4.63357 1.24662 12.33302 -12.51104 -0.17801 -5.25286 6.03642 0.78356 1.48314 3.76985 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8288,-1.2925,.7983;.0848,-.1215,.6936;.1703,-2.1822,1.6794;.8674,-1.9377,-.4786;2.1491,-.935,1.2516;2.7133,-1.6966,1.3941;-.5372,2.7647,-.1957;-2.3052,-1.523,-.6869;-1.4049,2.4175,-.5295;-1.1877,1.5628,-1.4294;-2.4513,1.2555,1.6513;-1.6801,1.2676,2.2259;-1.8634,2.0116,.2509;-2.6058,.3108,1.4873;-1.9274,-1.5466,-1.5822;-1.1082,-2.0403,-1.4662;.9628,3.2624,.3208;1.3073,4.009,-.1732;1.6459,2.5654,.2753;-2.5446,-1.5895,1.2108;-1.6569,-1.8595,1.5;-3.1638,-2.212,1.5966;1.5698,.2039,-2.3214;2.076,.6974,-1.653;1.5225,-.6856,-1.9499;-.9805,.805,-2.2593;.0082,.635,-2.3269;-1.4087,-.0741,-2.0307;2.867,1.2803,-.0274;2.6762,.4797,.5251;3.8075,1.4516,.0446; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.0645713857 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.130e-02 Time for diagonalization 0.019 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8288,-1.2925,.7983;.0848,-.1215,.6936;.1703,-2.1822,1.6794;.8674,-1.9377,-.4786;2.1491,-.935,1.2516;2.7133,-1.6966,1.3941;-.5372,2.7647,-.1957;-2.3052,-1.523,-.6869;-1.4049,2.4175,-.5295;-1.1877,1.5628,-1.4294;-2.4513,1.2555,1.6513;-1.6801,1.2676,2.2259;-1.8634,2.0116,.2509;-2.6058,.3108,1.4873;-1.9274,-1.5466,-1.5822;-1.1082,-2.0403,-1.4662;.9628,3.2624,.3208;1.3073,4.009,-.1732;1.6459,2.5654,.2753;-2.5446,-1.5895,1.2108;-1.6569,-1.8595,1.5;-3.1638,-2.212,1.5966;1.5698,.2039,-2.3214;2.076,.6974,-1.653;1.5225,-.6856,-1.9499;-.9805,.805,-2.2593;.0082,.635,-2.3269;-1.4087,-.0741,-2.0307;2.867,1.2803,-.0274;2.6762,.4797,.5251;3.8075,1.4516,.0446; -1010.55854196 1115.06457139 -2125.62311335 -3623.62606243 1498.00294909 -2014.96262443 1004.40408247 2.00612747 60.999846192655 60.999846192655 121.999692385311 -64.258120806167 -5.531371601743 -69.789492407910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4440 -681.3905 -681.2181 -531.2164 -530.9907 -530.9329 -530.5478 -530.5400 -530.4990 -530.4577 -530.4159 -529.9822 -191.6866 -35.2808 -33.9739 -33.9665 -31.5836 -31.1727 -30.9639 -30.7574 -30.5029 -30.4114 -30.3071 -30.0395 -29.7722 -17.2264 -17.1188 -17.0380 -16.9295 -16.8773 -16.5171 -16.4428 -16.2810 -16.2249 -16.1662 -15.6201 -14.9190 -14.7564 -13.7108 -13.5762 -13.4490 -13.0102 -12.7314 -12.6273 -12.4345 -12.4114 -12.1999 -12.1490 -11.7583 -11.6592 -11.6100 -11.2319 -10.9107 -10.8865 -10.7587 -10.3966 -10.3166 -10.2975 -10.2390 -10.1127 -9.8072 2.3421 2.8408 3.6480 3.9692 4.2183 4.3933 5.2910 5.7498 6.4084 6.9916 7.1663 7.3479 7.9064 8.1695 8.2481 8.6995 9.1388 9.5711 9.8952 9.9822 10.7552 10.9196 13.0147 13.3745 13.9465 15.4157 20.3113 21.0784 22.5710 23.0470 23.2325 23.3074 23.6105 23.9420 24.2050 24.6460 24.8283 24.9481 25.0455 25.3328 25.9703 26.1144 26.4917 26.5929 26.7866 27.2121 27.2969 27.5438 28.0031 28.0744 28.4349 29.3078 29.4470 29.8622 30.2768 30.4517 30.8370 30.9138 31.1745 31.3582 31.5992 31.9754 32.0683 32.5487 33.1008 33.3011 33.4273 33.7548 33.8342 34.1344 34.5467 34.6065 35.1195 35.3922 35.6924 36.0768 36.5409 36.7750 37.4251 37.9587 38.0217 38.2107 39.2738 39.5864 40.9050 41.3402 41.9408 42.2394 45.2301 46.4355 46.7768 46.9516 47.0812 47.3194 47.3460 47.5470 47.7498 47.8683 47.9259 47.9717 48.0644 48.0758 48.1178 48.2416 48.2803 48.3716 48.4091 48.4911 48.5542 48.8133 48.8639 49.2559 49.3395 49.4761 50.3100 50.4548 50.6643 51.3228 51.5053 52.2988 52.7364 52.8856 53.1967 53.6708 53.8621 54.0727 54.7060 54.9748 55.7606 57.8281 63.5313 65.8528 66.5617 66.8414 66.9959 67.7021 67.8922 68.2155 68.5265 69.6834 71.9114 71.9795 72.8969 73.2590 73.3539 73.4701 73.5752 73.9708 74.2840 75.5339 76.3184 77.3419 81.2922 84.1199 87.8788 89.3115 89.5313 271.0902 688.2525 689.1453 689.5240 692.8445 693.1297 693.9111 695.3871 696.5505 698.8869 890.2009 891.1477 899.8865 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705595 -0.408306 -0.410549 -0.426351 -0.731871 0.435257 0.475696 0.456300 -0.916384 0.507443 -0.850897 0.433142 0.476796 0.455844 -0.862318 0.447472 -0.864983 0.424765 0.465923 -0.866169 0.480804 0.439604 -0.873129 0.452748 0.451815 -0.904521 0.482483 0.484530 -0.886601 0.494880 0.430981 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2944 9.4083 9.4105 9.4264 8.7319 0.5647 0.5243 0.5437 8.9164 0.4926 8.8509 0.5669 0.5232 0.5442 8.8623 0.5525 8.8650 0.5752 0.5341 8.8662 0.5192 0.5604 8.8731 0.5473 0.5482 8.9045 0.5175 0.5155 8.8866 0.5051 0.5690 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7056 -0.4083 -0.4105 -0.4264 -0.7319 0.4353 0.4757 0.4563 -0.9164 0.5074 -0.8509 0.4331 0.4768 0.4558 -0.8623 0.4475 -0.8650 0.4248 0.4659 -0.8662 0.4808 0.4396 -0.8731 0.4527 0.4518 -0.9045 0.4825 0.4845 -0.8866 0.4949 0.4310 3.6499 0.9903 1.0025 0.9841 1.8941 0.7888 0.8007 0.8076 1.6572 0.7521 1.6996 0.7968 0.8014 0.8075 1.7024 0.7996 1.6723 0.7999 0.8032 1.6981 0.7806 0.7896 1.6921 0.8130 0.8027 1.6703 0.7979 0.7953 1.6803 0.7728 0.7970 3.6499 0.9903 1.0025 0.9841 1.8941 0.7888 0.8007 0.8076 1.6572 0.7521 1.6996 0.7968 0.8014 0.8075 1.7024 0.7996 1.6723 0.7999 0.8032 1.6981 0.7806 0.7896 1.6921 0.8130 0.8027 1.6703 0.7979 0.7953 1.6803 0.7728 0.7970 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9186 0.8611 0.8337 0.9283 0.7759 0.1524 0.6277 0.1687 0.7050 0.1020 0.3379 0.6286 0.4097 0.7895 0.1697 0.7079 0.7524 0.1944 0.7994 0.6754 0.1234 0.6728 0.7868 0.7032 0.7338 0.1995 0.1087 0.5949 0.5976 0.6114 0.7929 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013559146 -1010.460158070759 -3.36442 4.62137 1.25695 12.43028 -12.56887 -0.13859 -5.16129 5.98475 0.82346 1.50905 3.83570 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8292,-1.2933,.7973;.0843,-.1225,.6931;.1713,-2.1838,1.6778;.8684,-1.938,-.4796;2.1486,-.9348,1.2508;2.7126,-1.6964,1.3933;-.536,2.7626,-.1947;-2.3043,-1.5228,-.6858;-1.4038,2.4159,-.5293;-1.1892,1.5632,-1.4303;-2.4526,1.2567,1.6514;-1.6804,1.2688,2.2236;-1.8636,2.0099,.2504;-2.6056,.3121,1.4851;-1.9276,-1.5471,-1.5816;-1.1085,-2.0411,-1.4665;.962,3.2631,.3237;1.3069,4.0081,-.1715;1.6444,2.5652,.2783;-2.5431,-1.5865,1.212;-1.6548,-1.8575,1.4986;-3.162,-2.208,1.5999;1.5705,.2034,-2.3225;2.0758,.697,-1.6536;1.5233,-.6863,-1.9518;-.9801,.8043,-2.2599;.0087,.6348,-2.3261;-1.4081,-.0747,-2.0308;2.865,1.2807,-.0265;2.6741,.4795,.5251;3.8056,1.4516,.0458; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.1546297137 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.130e-02 Time for diagonalization 0.020 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 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8292,-1.2933,.7973;.0843,-.1225,.6931;.1713,-2.1838,1.6778;.8684,-1.938,-.4796;2.1486,-.9348,1.2508;2.7126,-1.6964,1.3933;-.536,2.7626,-.1947;-2.3043,-1.5228,-.6858;-1.4038,2.4159,-.5293;-1.1892,1.5632,-1.4303;-2.4526,1.2567,1.6514;-1.6804,1.2688,2.2236;-1.8636,2.0099,.2504;-2.6056,.3121,1.4851;-1.9276,-1.5471,-1.5816;-1.1085,-2.0411,-1.4665;.962,3.2631,.3237;1.3069,4.0081,-.1715;1.6444,2.5652,.2783;-2.5431,-1.5865,1.212;-1.6548,-1.8575,1.4986;-3.162,-2.208,1.5999;1.5705,.2034,-2.3225;2.0758,.697,-1.6536;1.5233,-.6863,-1.9518;-.9801,.8043,-2.2599;.0087,.6348,-2.3261;-1.4081,-.0747,-2.0308;2.865,1.2807,-.0265;2.6741,.4795,.5251;3.8056,1.4516,.0458; -1010.55858974 1115.15462971 -2125.71321945 -3623.79448425 1498.08126480 -2014.96556690 1004.40697717 2.00612462 60.999846881445 60.999846881445 121.999693762889 -64.258521192533 -5.531452496587 -69.789973689120 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4463 -681.3939 -681.2203 -531.2179 -530.9878 -530.9330 -530.5492 -530.5404 -530.5049 -530.4590 -530.4142 -529.9863 -191.6874 -35.2841 -33.9773 -33.9688 -31.5819 -31.1747 -30.9651 -30.7614 -30.5052 -30.4150 -30.3093 -30.0424 -29.7802 -17.2298 -17.1197 -17.0402 -16.9299 -16.8772 -16.5190 -16.4482 -16.2834 -16.2286 -16.1706 -15.6239 -14.9220 -14.7596 -13.7138 -13.5774 -13.4514 -13.0135 -12.7330 -12.6291 -12.4365 -12.4121 -12.2020 -12.1513 -11.7618 -11.6613 -11.6127 -11.2345 -10.9129 -10.8909 -10.7594 -10.3974 -10.3177 -10.2990 -10.2406 -10.1156 -9.8121 2.3413 2.8410 3.6488 3.9681 4.2221 4.3931 5.2882 5.7490 6.4098 6.9918 7.1654 7.3495 7.9060 8.1701 8.2492 8.6997 9.1372 9.5690 9.8957 9.9826 10.7566 10.9178 13.0157 13.3727 13.9514 15.4158 20.3104 21.0785 22.5650 23.0418 23.2264 23.3044 23.6046 23.9401 24.2007 24.6477 24.8301 24.9495 25.0419 25.3306 25.9713 26.1167 26.4941 26.5936 26.7898 27.2129 27.3006 27.5406 28.0013 28.0751 28.4322 29.3080 29.4481 29.8563 30.2759 30.4508 30.8328 30.9095 31.1704 31.3565 31.5997 31.9782 32.0660 32.5463 33.0982 33.2993 33.4248 33.7512 33.8339 34.1378 34.5476 34.6081 35.1214 35.3954 35.6937 36.0746 36.5441 36.7745 37.4209 37.9579 38.0233 38.2058 39.2793 39.5917 40.8988 41.3436 41.9394 42.2421 45.2313 46.4331 46.7735 46.9477 47.0820 47.3239 47.3465 47.5482 47.7503 47.8663 47.9243 47.9697 48.0637 48.0687 48.1145 48.2381 48.2796 48.3687 48.4066 48.4903 48.5501 48.8108 48.8647 49.2537 49.3400 49.4760 50.3017 50.4526 50.6604 51.3224 51.5091 52.2984 52.7308 52.8803 53.1924 53.6712 53.8656 54.0748 54.7080 54.9746 55.7635 57.8265 63.5436 65.8499 66.5650 66.8489 67.0001 67.7141 67.8921 68.2173 68.5353 69.6918 71.9225 71.9806 72.8960 73.2553 73.3746 73.4707 73.5766 73.9767 74.2815 75.5485 76.3119 77.3403 81.3006 84.1242 87.8812 89.3096 89.5303 271.0951 688.2574 689.1492 689.5285 692.8586 693.1328 693.9102 695.3935 696.5584 698.8786 890.2002 891.1462 899.8865 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705268 -0.408662 -0.410440 -0.426224 -0.731543 0.435367 0.475750 0.456232 -0.916502 0.507590 -0.850891 0.433140 0.476752 0.455909 -0.862242 0.447467 -0.864900 0.424832 0.465905 -0.866281 0.480955 0.439672 -0.872988 0.452679 0.451802 -0.904679 0.482366 0.484418 -0.886695 0.494982 0.430960 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2947 9.4087 9.4104 9.4262 8.7315 0.5646 0.5242 0.5438 8.9165 0.4924 8.8509 0.5669 0.5232 0.5441 8.8622 0.5525 8.8649 0.5752 0.5341 8.8663 0.5190 0.5603 8.8730 0.5473 0.5482 8.9047 0.5176 0.5156 8.8867 0.5050 0.5690 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7053 -0.4087 -0.4104 -0.4262 -0.7315 0.4354 0.4758 0.4562 -0.9165 0.5076 -0.8509 0.4331 0.4768 0.4559 -0.8622 0.4475 -0.8649 0.4248 0.4659 -0.8663 0.4810 0.4397 -0.8730 0.4527 0.4518 -0.9047 0.4824 0.4844 -0.8867 0.4950 0.4310 3.6504 0.9898 1.0026 0.9842 1.8946 0.7887 0.8007 0.8077 1.6569 0.7519 1.6998 0.7968 0.8015 0.8075 1.7024 0.7996 1.6725 0.7998 0.8032 1.6981 0.7805 0.7896 1.6922 0.8131 0.8026 1.6702 0.7980 0.7953 1.6802 0.7726 0.7970 3.6504 0.9898 1.0026 0.9842 1.8946 0.7887 0.8007 0.8077 1.6569 0.7519 1.6998 0.7968 0.8015 0.8075 1.7024 0.7996 1.6725 0.7998 0.8032 1.6981 0.7805 0.7896 1.6922 0.8131 0.8026 1.6702 0.7980 0.7953 1.6802 0.7726 0.7970 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9180 0.8612 0.8340 0.9288 0.1000 0.7758 0.1525 0.6273 0.1691 0.7050 0.1020 0.3382 0.6282 0.4092 0.7894 0.1702 0.7076 0.7525 0.1943 0.7993 0.6754 0.1235 0.6725 0.7868 0.7033 0.7339 0.1994 0.1086 0.5950 0.5978 0.6112 0.7929 0 1 0 2 0 3 0 4 2 20 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013562398 -1010.460163678863 -3.36783 4.62621 1.25838 12.43647 -12.57627 -0.13980 -5.15571 5.97830 0.82259 1.50988 3.83781 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8306,-1.2941,.7955;.084,-.1232,.6932;.1734,-2.1862,1.6745;.8708,-1.9368,-.4822;2.1485,-.9344,1.2497;2.7123,-1.6965,1.3915;-.5341,2.7593,-.1922;-2.3035,-1.5227,-.6844;-1.4011,2.4127,-.5294;-1.1876,1.5627,-1.4291;-2.4552,1.2578,1.6491;-1.6823,1.2693,2.2188;-1.8644,2.0071,.2488;-2.6064,.3135,1.4813;-1.928,-1.5484,-1.5806;-1.1093,-2.0433,-1.4665;.9598,3.2625,.3318;1.3048,4.0045,-.1663;1.6415,2.5639,.2859;-2.5403,-1.5798,1.2134;-1.6513,-1.8496,1.4988;-3.1587,-2.1979,1.6077;1.5717,.2025,-2.326;2.0752,.6963,-1.6561;1.5251,-.6877,-1.9563;-.9793,.8028,-2.2611;.0093,.6328,-2.3285;-1.4071,-.076,-2.0312;2.8606,1.2811,-.0256;2.6699,.4791,.5255;3.801,1.4526,.0483; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.4251321935 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.128e-02 Time for diagonalization 0.019 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 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.8306,-1.2941,.7955;.084,-.1232,.6932;.1734,-2.1862,1.6745;.8708,-1.9368,-.4822;2.1485,-.9344,1.2497;2.7123,-1.6965,1.3915;-.5341,2.7593,-.1922;-2.3035,-1.5227,-.6844;-1.4011,2.4127,-.5294;-1.1876,1.5627,-1.4291;-2.4552,1.2578,1.6491;-1.6823,1.2693,2.2188;-1.8644,2.0071,.2488;-2.6064,.3135,1.4813;-1.928,-1.5484,-1.5806;-1.1093,-2.0433,-1.4665;.9598,3.2625,.3318;1.3048,4.0045,-.1663;1.6415,2.5639,.2859;-2.5403,-1.5798,1.2134;-1.6513,-1.8496,1.4988;-3.1587,-2.1979,1.6077;1.5717,.2025,-2.326;2.0752,.6963,-1.6561;1.5251,-.6877,-1.9563;-.9793,.8028,-2.2611;.0093,.6328,-2.3285;-1.4071,-.076,-2.0312;2.8606,1.2811,-.0256;2.6699,.4791,.5255;3.801,1.4526,.0483; -1010.55868646 1115.42513219 -2125.98381865 -3624.32369832 1498.33987967 -2014.97185077 1004.41316431 2.00611852 60.999849633116 60.999849633116 121.999699266232 -64.259279173612 -5.531630312664 -69.790909486276 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4488 -681.4006 -681.2216 -531.2264 -530.9703 -530.9292 -530.5470 -530.5436 -530.5197 -530.4575 -530.4158 -529.9968 -191.6915 -35.2871 -33.9830 -33.9693 -31.5734 -31.1824 -30.9640 -30.7693 -30.5078 -30.4225 -30.3115 -30.0476 -29.7914 -17.2357 -17.1179 -17.0422 -16.9275 -16.8714 -16.5216 -16.4582 -16.2854 -16.2330 -16.1777 -15.6271 -14.9258 -14.7626 -13.7178 -13.5791 -13.4591 -13.0172 -12.7359 -12.6304 -12.4374 -12.4126 -12.2074 -12.1550 -11.7675 -11.6630 -11.6155 -11.2381 -10.9194 -10.8978 -10.7575 -10.3993 -10.3152 -10.3031 -10.2392 -10.1213 -9.8202 2.3410 2.8416 3.6508 3.9681 4.2273 4.3912 5.2860 5.7502 6.4093 6.9963 7.1672 7.3557 7.9075 8.1703 8.2557 8.7037 9.1356 9.5725 9.8954 9.9830 10.7560 10.9226 13.0150 13.3656 13.9591 15.4106 20.3109 21.0804 22.5514 23.0256 23.2220 23.3003 23.5955 23.9362 24.1894 24.6489 24.8315 24.9517 25.0325 25.3297 25.9725 26.1214 26.4980 26.5983 26.7982 27.2140 27.3102 27.5393 27.9980 28.0790 28.4353 29.3120 29.4536 29.8498 30.2716 30.4567 30.8263 30.9032 31.1652 31.3534 31.6029 31.9820 32.0658 32.5459 33.0925 33.2969 33.4210 33.7477 33.8347 34.1423 34.5475 34.6138 35.1270 35.3997 35.7029 36.0786 36.5473 36.7719 37.4175 37.9602 38.0287 38.2083 39.2916 39.6059 40.8896 41.3486 41.9332 42.2380 45.2324 46.4276 46.7690 46.9479 47.0812 47.3246 47.3541 47.5472 47.7479 47.8591 47.9226 47.9685 48.0546 48.0627 48.1130 48.2289 48.2789 48.3653 48.4044 48.4888 48.5427 48.8079 48.8657 49.2509 49.3318 49.4726 50.3018 50.4473 50.6687 51.3183 51.5065 52.2970 52.7224 52.8723 53.1836 53.6736 53.8653 54.0725 54.7059 54.9729 55.7627 57.8173 63.5581 65.8404 66.5706 66.8742 67.0073 67.7236 67.8904 68.2184 68.5396 69.7068 71.9418 71.9931 72.9046 73.2595 73.4149 73.4740 73.5750 73.9840 74.2856 75.5726 76.3200 77.3452 81.3196 84.1238 87.8839 89.2954 89.5233 271.0935 688.2642 689.1558 689.5383 692.8893 693.1419 693.9111 695.4076 696.5677 698.8868 890.1938 891.1413 899.8796 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705118 -0.409504 -0.410251 -0.426038 -0.731115 0.435565 0.475930 0.456226 -0.916683 0.507694 -0.851162 0.433107 0.476942 0.456089 -0.862146 0.447436 -0.864774 0.424888 0.465883 -0.866405 0.481262 0.439825 -0.872847 0.452588 0.451768 -0.904854 0.482113 0.484129 -0.886800 0.495190 0.430828 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2949 9.4095 9.4103 9.4260 8.7311 0.5644 0.5241 0.5438 8.9167 0.4923 8.8512 0.5669 0.5231 0.5439 8.8621 0.5526 8.8648 0.5751 0.5341 8.8664 0.5187 0.5602 8.8728 0.5474 0.5482 8.9049 0.5179 0.5159 8.8868 0.5048 0.5692 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7051 -0.4095 -0.4103 -0.4260 -0.7311 0.4356 0.4759 0.4562 -0.9167 0.5077 -0.8512 0.4331 0.4769 0.4561 -0.8621 0.4474 -0.8648 0.4249 0.4659 -0.8664 0.4813 0.4398 -0.8728 0.4526 0.4518 -0.9049 0.4821 0.4841 -0.8868 0.4952 0.4308 3.6506 0.9887 1.0029 0.9845 1.8952 0.7886 0.8007 0.8076 1.6564 0.7515 1.6998 0.7968 0.8014 0.8075 1.7024 0.7995 1.6730 0.7997 0.8033 1.6984 0.7802 0.7894 1.6923 0.8131 0.8027 1.6700 0.7982 0.7956 1.6802 0.7723 0.7971 3.6506 0.9887 1.0029 0.9845 1.8952 0.7886 0.8007 0.8076 1.6564 0.7515 1.6998 0.7968 0.8014 0.8075 1.7024 0.7995 1.6730 0.7997 0.8033 1.6984 0.7802 0.7894 1.6923 0.8131 0.8027 1.6700 0.7982 0.7956 1.6802 0.7723 0.7971 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9165 0.8615 0.8347 0.9294 0.7757 0.1527 0.6265 0.1698 0.7051 0.1018 0.3392 0.6274 0.4079 0.7894 0.1709 0.7069 0.7527 0.1939 0.7993 0.6752 0.1239 0.6721 0.7866 0.7035 0.7340 0.1992 0.1084 0.5954 0.5984 0.6106 0.7930 0 1 0 2 0 3 0 4 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013570189 -1010.460159932055 -3.38061 4.63775 1.25715 12.44172 -12.58229 -0.14057 -5.13817 5.96872 0.83055 1.51327 3.84644 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.831,-1.2949,.7942;.0842,-.124,.6917;.1737,-2.187,1.6732;.8722,-1.9375,-.4836;2.1489,-.9349,1.2492;2.713,-1.6969,1.3913;-.5329,2.7577,-.1924;-2.3032,-1.523,-.6836;-1.3998,2.4115,-.5309;-1.1872,1.5629,-1.429;-2.456,1.2589,1.6455;-1.6856,1.2741,2.2192;-1.8643,2.0063,.247;-2.6045,.3135,1.4807;-1.9289,-1.5499,-1.5802;-1.1104,-2.0452,-1.4667;.9577,3.2604,.3368;1.3028,4.0046,-.1584;1.6396,2.5623,.2885;-2.5392,-1.5756,1.2162;-1.6499,-1.8482,1.4985;-3.1578,-2.1926,1.612;1.5732,.2025,-2.3283;2.0753,.696,-1.6571;1.5267,-.688,-1.9593;-.9789,.8016,-2.2621;.0095,.6317,-2.3301;-1.4065,-.077,-2.0321;2.8586,1.2819,-.0244;2.6693,.4779,.5245;3.7989,1.4545,.0498; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.4567366009 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.128e-02 Time for diagonalization 0.020 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.831,-1.2949,.7942;.0842,-.124,.6917;.1737,-2.187,1.6732;.8722,-1.9375,-.4836;2.1489,-.9349,1.2492;2.713,-1.6969,1.3913;-.5329,2.7577,-.1924;-2.3032,-1.523,-.6836;-1.3998,2.4115,-.5309;-1.1872,1.5629,-1.429;-2.456,1.2589,1.6455;-1.6856,1.2741,2.2192;-1.8643,2.0063,.247;-2.6045,.3135,1.4807;-1.9289,-1.5499,-1.5802;-1.1104,-2.0452,-1.4667;.9577,3.2604,.3368;1.3028,4.0046,-.1584;1.6396,2.5623,.2885;-2.5392,-1.5756,1.2162;-1.6499,-1.8482,1.4985;-3.1578,-2.1926,1.612;1.5732,.2025,-2.3283;2.0753,.696,-1.6571;1.5267,-.688,-1.9593;-.9789,.8016,-2.2621;.0095,.6317,-2.3301;-1.4065,-.077,-2.0321;2.8586,1.2819,-.0244;2.6693,.4779,.5245;3.7989,1.4545,.0498; -1010.55869046 1115.45673660 -2126.01542706 -3624.39065287 1498.37522581 -2014.96828682 1004.40959636 2.00612210 60.999850819385 60.999850819385 121.999701638771 -64.258873808047 -5.531630630839 -69.790504438887 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4489 -681.4015 -681.2195 -531.2271 -530.9632 -530.9288 -530.5450 -530.5431 -530.5232 -530.4545 -530.4140 -529.9945 -191.6920 -35.2855 -33.9831 -33.9673 -31.5678 -31.1830 -30.9624 -30.7701 -30.5060 -30.4201 -30.3089 -30.0467 -29.7878 -17.2346 -17.1152 -17.0403 -16.9242 -16.8669 -16.5209 -16.4605 -16.2832 -16.2302 -16.1759 -15.6246 -14.9248 -14.7607 -13.7187 -13.5765 -13.4597 -13.0168 -12.7343 -12.6281 -12.4369 -12.4115 -12.2058 -12.1542 -11.7671 -11.6617 -11.6138 -11.2374 -10.9188 -10.8967 -10.7563 -10.3979 -10.3131 -10.3036 -10.2366 -10.1205 -9.8186 2.3415 2.8423 3.6482 3.9676 4.2264 4.3900 5.2814 5.7507 6.4084 7.0044 7.1685 7.3612 7.9084 8.1673 8.2589 8.7102 9.1357 9.5758 9.8968 9.9862 10.7560 10.9274 13.0161 13.3637 13.9568 15.4086 20.3113 21.0833 22.5483 23.0228 23.2196 23.2988 23.5931 23.9360 24.1857 24.6516 24.8315 24.9514 25.0321 25.3262 25.9755 26.1257 26.5007 26.5985 26.7942 27.2148 27.3089 27.5413 27.9986 28.0816 28.4428 29.3177 29.4550 29.8530 30.2706 30.4618 30.8230 30.9031 31.1650 31.3551 31.6083 31.9824 32.0656 32.5472 33.0916 33.3007 33.4186 33.7479 33.8347 34.1449 34.5540 34.6150 35.1300 35.3925 35.7045 36.0786 36.5439 36.7748 37.4139 37.9620 38.0320 38.2130 39.2973 39.6193 40.8841 41.3499 41.9324 42.2400 45.2347 46.4233 46.7698 46.9494 47.0823 47.3265 47.3603 47.5481 47.7492 47.8586 47.9240 47.9707 48.0524 48.0648 48.1129 48.2273 48.2796 48.3665 48.4059 48.4892 48.5443 48.8072 48.8641 49.2517 49.3253 49.4715 50.3037 50.4481 50.6767 51.3176 51.5064 52.2988 52.7212 52.8709 53.1838 53.6773 53.8693 54.0746 54.7071 54.9707 55.7632 57.8152 63.5488 65.8443 66.5734 66.8904 67.0060 67.7220 67.8882 68.2248 68.5434 69.7146 71.9410 72.0030 72.9136 73.2479 73.4281 73.4735 73.5733 73.9835 74.2976 75.5813 76.3386 77.3493 81.3343 84.1166 87.8878 89.2884 89.5207 271.0872 688.2674 689.1615 689.5420 692.9150 693.1471 693.9127 695.4161 696.5789 698.8926 890.1937 891.1385 899.8783 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705371 -0.409588 -0.410316 -0.425978 -0.731216 0.435513 0.476015 0.456053 -0.916696 0.507819 -0.851367 0.432990 0.477225 0.456418 -0.861933 0.447364 -0.864741 0.424833 0.466029 -0.866393 0.481349 0.439825 -0.872596 0.452430 0.451633 -0.905117 0.481950 0.483990 -0.886848 0.495195 0.430788 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2946 9.4096 9.4103 9.4260 8.7312 0.5645 0.5240 0.5439 8.9167 0.4922 8.8514 0.5670 0.5228 0.5436 8.8619 0.5526 8.8647 0.5752 0.5340 8.8664 0.5187 0.5602 8.8726 0.5476 0.5484 8.9051 0.5181 0.5160 8.8868 0.5048 0.5692 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.4096 -0.4103 -0.4260 -0.7312 0.4355 0.4760 0.4561 -0.9167 0.5078 -0.8514 0.4330 0.4772 0.4564 -0.8619 0.4474 -0.8647 0.4248 0.4660 -0.8664 0.4813 0.4398 -0.8726 0.4524 0.4516 -0.9051 0.4819 0.4840 -0.8868 0.4952 0.4308 3.6503 0.9886 1.0029 0.9845 1.8950 0.7886 0.8007 0.8077 1.6564 0.7513 1.6997 0.7969 0.8012 0.8073 1.7024 0.7995 1.6732 0.7998 0.8032 1.6986 0.7801 0.7894 1.6924 0.8132 0.8027 1.6697 0.7984 0.7957 1.6801 0.7723 0.7971 3.6503 0.9886 1.0029 0.9845 1.8950 0.7886 0.8007 0.8077 1.6564 0.7513 1.6997 0.7969 0.8012 0.8073 1.7024 0.7995 1.6732 0.7998 0.8032 1.6986 0.7801 0.7894 1.6924 0.8132 0.8027 1.6697 0.7984 0.7957 1.6801 0.7723 0.7971 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9165 0.8612 0.8352 0.9289 0.1002 0.7757 0.1529 0.6259 0.1703 0.7055 0.1016 0.3403 0.6267 0.4065 0.7896 0.1713 0.7061 0.7529 0.1935 0.7994 0.6748 0.1242 0.6719 0.7866 0.7038 0.7343 0.1988 0.1083 0.5959 0.5989 0.6104 0.7931 0 1 0 2 0 3 0 4 2 20 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013570349 -1010.460164431351 -3.38582 4.64086 1.25504 12.45061 -12.58584 -0.13524 -5.12261 5.96153 0.83892 1.51565 3.85248 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.831,-1.2949,.7942;.0842,-.124,.6917;.1737,-2.187,1.6732;.8722,-1.9375,-.4836;2.1489,-.9349,1.2492;2.713,-1.6969,1.3913;-.5329,2.7577,-.1924;-2.3032,-1.523,-.6836;-1.3998,2.4115,-.5309;-1.1872,1.5629,-1.429;-2.456,1.2589,1.6455;-1.6856,1.2741,2.2192;-1.8643,2.0063,.247;-2.6045,.3135,1.4807;-1.9289,-1.5499,-1.5802;-1.1104,-2.0452,-1.4667;.9577,3.2604,.3368;1.3028,4.0046,-.1584;1.6396,2.5623,.2885;-2.5392,-1.5756,1.2162;-1.6499,-1.8482,1.4985;-3.1578,-2.1926,1.612;1.5732,.2025,-2.3283;2.0753,.696,-1.6571;1.5267,-.688,-1.9593;-.9789,.8016,-2.2621;.0095,.6317,-2.3301;-1.4065,-.077,-2.0321;2.8586,1.2819,-.0244;2.6693,.4779,.5245;3.7989,1.4545,.0498; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.4567366009 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.128e-02 Time for diagonalization 0.019 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 0.030 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.831,-1.2949,.7942;.0842,-.124,.6917;.1737,-2.187,1.6732;.8722,-1.9375,-.4836;2.1489,-.9349,1.2492;2.713,-1.6969,1.3913;-.5329,2.7577,-.1924;-2.3032,-1.523,-.6836;-1.3998,2.4115,-.5309;-1.1872,1.5629,-1.429;-2.456,1.2589,1.6455;-1.6856,1.2741,2.2192;-1.8643,2.0063,.247;-2.6045,.3135,1.4807;-1.9289,-1.5499,-1.5802;-1.1104,-2.0452,-1.4667;.9577,3.2604,.3368;1.3028,4.0046,-.1584;1.6396,2.5623,.2885;-2.5392,-1.5756,1.2162;-1.6499,-1.8482,1.4985;-3.1578,-2.1926,1.612;1.5732,.2025,-2.3283;2.0753,.696,-1.6571;1.5267,-.688,-1.9593;-.9789,.8016,-2.2621;.0095,.6317,-2.3301;-1.4065,-.077,-2.0321;2.8586,1.2819,-.0244;2.6693,.4779,.5245;3.7989,1.4545,.0498; -1010.55870841 1115.45673660 -2126.01544501 -3624.39174399 1498.37629897 -2014.96943791 1004.41072950 2.00612098 60.999850819775 60.999850819775 121.999701639550 -64.258906629588 -5.531631818907 -69.790538448495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4487 -681.4011 -681.2203 -531.2278 -530.9650 -530.9293 -530.5463 -530.5455 -530.5209 -530.4559 -530.4171 -529.9964 -191.6921 -35.2855 -33.9830 -33.9674 -31.5681 -31.1833 -30.9628 -30.7703 -30.5065 -30.4209 -30.3094 -30.0469 -29.7884 -17.2348 -17.1154 -17.0405 -16.9244 -16.8672 -16.5216 -16.4604 -16.2834 -16.2307 -16.1765 -15.6248 -14.9248 -14.7609 -13.7191 -13.5767 -13.4600 -13.0170 -12.7346 -12.6284 -12.4371 -12.4116 -12.2063 -12.1547 -11.7672 -11.6619 -11.6141 -11.2374 -10.9192 -10.8971 -10.7566 -10.3988 -10.3133 -10.3038 -10.2372 -10.1212 -9.8192 2.3413 2.8421 3.6480 3.9676 4.2261 4.3899 5.2814 5.7505 6.4083 7.0041 7.1684 7.3609 7.9082 8.1671 8.2586 8.7099 9.1355 9.5756 9.8967 9.9861 10.7559 10.9274 13.0160 13.3636 13.9567 15.4085 20.3112 21.0831 22.5481 23.0225 23.2195 23.2987 23.5930 23.9359 24.1855 24.6513 24.8312 24.9512 25.0319 25.3260 25.9753 26.1253 26.5003 26.5983 26.7938 27.2145 27.3087 27.5410 27.9983 28.0814 28.4425 29.3175 29.4548 29.8528 30.2704 30.4615 30.8227 30.9028 31.1647 31.3546 31.6078 31.9821 32.0654 32.5469 33.0915 33.3004 33.4183 33.7478 33.8345 34.1448 34.5538 34.6147 35.1298 35.3922 35.7043 36.0784 36.5438 36.7747 37.4138 37.9619 38.0318 38.2129 39.2971 39.6192 40.8840 41.3497 41.9324 42.2399 45.2345 46.4233 46.7695 46.9491 47.0821 47.3262 47.3600 47.5479 47.7489 47.8582 47.9237 47.9704 48.0520 48.0646 48.1128 48.2269 48.2793 48.3659 48.4055 48.4888 48.5434 48.8069 48.8636 49.2513 49.3252 49.4711 50.3036 50.4477 50.6765 51.3174 51.5063 52.2986 52.7208 52.8704 53.1834 53.6771 53.8690 54.0744 54.7069 54.9705 55.7628 57.8150 63.5485 65.8441 66.5732 66.8899 67.0057 67.7217 67.8880 68.2243 68.5431 69.7144 71.9408 72.0029 72.9134 73.2478 73.4276 73.4731 73.5730 73.9832 74.2970 75.5811 76.3386 77.3491 81.3343 84.1162 87.8878 89.2883 89.5206 271.0871 688.2662 689.1605 689.5408 692.9130 693.1462 693.9115 695.4148 696.5785 698.8926 890.1937 891.1387 899.8781 -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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705381 -0.409594 -0.410309 -0.425972 -0.731243 0.435524 0.476009 0.456055 -0.916655 0.507818 -0.851407 0.433007 0.477218 0.456432 -0.861938 0.447368 -0.864784 0.424852 0.466044 -0.866402 0.481353 0.439829 -0.872614 0.452437 0.451640 -0.905143 0.481959 0.483997 -0.886851 0.495199 0.430791 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2946 9.4096 9.4103 9.4260 8.7312 0.5645 0.5240 0.5439 8.9167 0.4922 8.8514 0.5670 0.5228 0.5436 8.8619 0.5526 8.8648 0.5751 0.5340 8.8664 0.5186 0.5602 8.8726 0.5476 0.5484 8.9051 0.5180 0.5160 8.8869 0.5048 0.5692 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.4096 -0.4103 -0.4260 -0.7312 0.4355 0.4760 0.4561 -0.9167 0.5078 -0.8514 0.4330 0.4772 0.4564 -0.8619 0.4474 -0.8648 0.4249 0.4660 -0.8664 0.4814 0.4398 -0.8726 0.4524 0.4516 -0.9051 0.4820 0.4840 -0.8869 0.4952 0.4308 3.6503 0.9886 1.0029 0.9845 1.8950 0.7886 0.8007 0.8077 1.6564 0.7513 1.6996 0.7969 0.8012 0.8073 1.7024 0.7995 1.6732 0.7997 0.8032 1.6986 0.7801 0.7894 1.6924 0.8132 0.8027 1.6697 0.7984 0.7957 1.6801 0.7723 0.7971 3.6503 0.9886 1.0029 0.9845 1.8950 0.7886 0.8007 0.8077 1.6564 0.7513 1.6996 0.7969 0.8012 0.8073 1.7024 0.7995 1.6732 0.7997 0.8032 1.6986 0.7801 0.7894 1.6924 0.8132 0.8027 1.6697 0.7984 0.7957 1.6801 0.7723 0.7971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9165 0.8612 0.8352 0.9289 0.1002 0.7757 0.1529 0.6259 0.1703 0.7055 0.1016 0.3403 0.6267 0.4065 0.7896 0.1713 0.7060 0.7529 0.1935 0.7993 0.6748 0.1242 0.6719 0.7866 0.7038 0.7343 0.1988 0.1083 0.5959 0.5989 0.6104 0.7931 0 1 0 2 0 3 0 4 2 20 4 5 4 29 6 8 6 16 7 14 7 19 8 9 8 12 9 25 10 11 10 12 10 13 14 15 14 27 16 17 16 18 18 28 19 20 19 21 22 23 22 24 22 26 23 28 25 26 25 27 28 29 28 30 -0.013570349 -1010.460182385185 -3.38582 4.64091 1.25509 12.45061 -12.58590 -0.13530 -5.12261 5.96151 0.83890 1.51569 3.85258