Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7934,2.4177,2.1396;-1.1602,2.2343,1.2478;-1.5423,2.4171,2.7371;2.1341,1.6402,-.5252;.791,.1879,1.832;.3123,.9839,2.1417;1.5766,-1.0352,-2.3729;1.2458,-.6602,-3.1935;.0839,-.4414,1.621;1.6195,-.2857,-1.7369;1.4476,.9732,-.5883;1.2857,.6525,.3452;-.1206,-2.7254,-1.2073;.5013,-2.1382,-1.7042;.4349,-3.3952,-.8022;-1.37,-1.211,.5548;-2.1449,-1.6804,.8673;-.934,-1.8018,-.1127;-1.5081,1.5109,-.3394;-1.624,.5716,-.1187;-.6168,1.5476,-.7099; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.8543843499 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 3.104e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7934,2.4177,2.1396;-1.1602,2.2343,1.2478;-1.5423,2.4171,2.7371;2.1341,1.6402,-.5252;.791,.1879,1.832;.3123,.9839,2.1417;1.5766,-1.0352,-2.3729;1.2458,-.6602,-3.1935;.0839,-.4414,1.621;1.6195,-.2857,-1.7369;1.4476,.9732,-.5883;1.2857,.6525,.3452;-.1206,-2.7254,-1.2073;.5013,-2.1382,-1.7042;.4349,-3.3952,-.8022;-1.37,-1.211,.5548;-2.1449,-1.6804,.8673;-.934,-1.8018,-.1127;-1.5081,1.5109,-.3394;-1.624,.5716,-.1187;-.6168,1.5476,-.7099; -533.96671733 385.85438435 -919.82110168 -1504.89657950 585.07547783 -1064.73214718 530.76542986 2.00603145 34.999954586294 34.999954586294 69.999909172588 -35.077815801281 -3.124991577683 -38.202807378964 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3874 -530.3731 -530.2193 -530.2012 -529.8121 -529.7973 -529.7502 -30.6529 -30.4118 -30.2724 -29.9614 -29.8329 -29.6986 -29.4303 -16.4660 -16.3240 -16.1788 -16.1071 -15.9148 -15.5841 -15.4710 -13.3653 -13.2934 -12.2829 -12.1144 -11.9333 -11.7176 -11.1718 -10.3069 -10.2434 -10.0946 -9.9839 -9.7901 -9.5687 -9.4941 2.6473 3.7382 3.8016 4.3243 4.6486 5.7487 6.2099 7.7134 7.7407 8.4103 8.9382 9.1452 9.7565 9.9923 21.8832 22.6176 22.7876 23.5617 23.9270 24.2941 24.7347 24.9483 25.3762 25.5843 25.8890 26.1672 26.8262 27.2276 27.5013 27.5808 27.8965 28.5072 29.2750 29.5305 30.1013 30.9646 31.5254 31.9785 32.1568 32.5721 32.9423 33.4969 33.5691 34.2449 34.7711 35.6946 36.7804 37.0463 38.2652 46.6333 47.4439 47.9945 48.1000 48.2833 48.4207 48.5700 48.5973 48.6252 48.6576 48.8256 48.8559 48.9178 49.0473 49.1639 49.3781 49.4029 49.5050 49.6060 50.4019 51.0695 52.4229 52.6860 53.3880 53.6372 54.1684 54.6730 55.1313 66.9742 68.1919 68.6382 68.9477 69.2819 69.6511 70.0100 73.8275 74.0348 74.4259 74.5885 75.3691 76.1690 76.6613 687.3304 688.0553 691.6809 692.8233 694.6338 695.4404 696.4837 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.868426 0.444483 0.413574 0.429040 -0.891178 0.447550 -0.870846 0.420943 0.438457 0.462222 -0.891678 0.462325 -0.876377 0.462141 0.421499 -0.888054 0.424804 0.466114 -0.875321 0.439325 0.429403 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8684 0.5555 0.5864 0.5710 8.8912 0.5524 8.8708 0.5791 0.5615 0.5378 8.8917 0.5377 8.8764 0.5379 0.5785 8.8881 0.5752 0.5339 8.8753 0.5607 0.5706 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 -0.8684 0.4445 0.4136 0.4290 -0.8912 0.4476 -0.8708 0.4209 0.4385 0.4622 -0.8917 0.4623 -0.8764 0.4621 0.4215 -0.8881 0.4248 0.4661 -0.8753 0.4393 0.4294 1.6504 0.8274 0.8096 0.7978 1.6655 0.8240 1.6637 0.8030 0.8221 0.8092 1.6600 0.8157 1.6579 0.8120 0.8025 1.6616 0.8009 0.8089 1.6638 0.8248 0.8231 1.6504 0.8274 0.8096 0.7978 1.6655 0.8240 1.6637 0.8030 0.8221 0.8092 1.6600 0.8157 1.6579 0.8120 0.8025 1.6616 0.8009 0.8089 1.6638 0.8248 0.8231 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6722 0.8093 0.1393 0.1539 0.7953 0.6848 0.7254 0.2068 0.8032 0.6594 0.1703 0.1482 0.6057 0.6425 0.8027 0.1799 0.7985 0.6267 0.1060 0.7174 0.7521 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007209044 -533.916166530970 -0.37550 0.12621 -0.24930 -0.49243 -0.03982 -0.53225 0.01641 -0.10308 -0.08668 0.59410 1.51008 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7933,2.4201,2.1392;-1.1614,2.2334,1.2487;-1.5409,2.4178,2.738;2.1346,1.637,-.5243;.7907,.1898,1.8319;.3114,.9856,2.1413;1.577,-1.0355,-2.3728;1.2465,-.6606,-3.1911;.0844,-.4404,1.6208;1.6175,-.2878,-1.7351;1.4452,.9735,-.589;1.2831,.6497,.3434;-.1195,-2.7264,-1.2085;.4996,-2.1372,-1.7058;.4376,-3.3944,-.8049;-1.3701,-1.2116,.5529;-2.1443,-1.6812,.8665;-.9314,-1.8049,-.1107;-1.5081,1.5128,-.3411;-1.6248,.5747,-.1163;-.6155,1.548,-.7078; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.8549260342 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 3.102e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7933,2.4201,2.1392;-1.1614,2.2334,1.2487;-1.5409,2.4178,2.738;2.1346,1.637,-.5243;.7907,.1898,1.8319;.3114,.9856,2.1413;1.577,-1.0355,-2.3728;1.2465,-.6606,-3.1911;.0844,-.4404,1.6208;1.6175,-.2878,-1.7351;1.4452,.9735,-.589;1.2831,.6497,.3434;-.1195,-2.7264,-1.2085;.4996,-2.1372,-1.7058;.4376,-3.3944,-.8049;-1.3701,-1.2116,.5529;-2.1443,-1.6812,.8665;-.9314,-1.8049,-.1107;-1.5081,1.5128,-.3411;-1.6248,.5747,-.1163;-.6155,1.548,-.7078; -533.96671557 385.85492603 -919.82164160 -1504.88409559 585.06245398 -1064.74195319 530.77523762 2.00601286 34.999953726980 34.999953726980 69.999907453961 -35.079043998759 -3.125078832049 -38.204122830807 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3915 -530.3737 -530.2185 -530.2023 -529.8174 -529.7970 -529.7602 -30.6621 -30.4177 -30.2827 -29.9679 -29.8442 -29.7053 -29.4381 -16.4717 -16.3335 -16.1919 -16.1172 -15.9209 -15.5880 -15.4782 -13.3678 -13.2998 -12.2847 -12.1201 -11.9342 -11.7260 -11.1787 -10.3097 -10.2444 -10.1006 -9.9897 -9.7931 -9.5757 -9.5004 2.6474 3.7415 3.8067 4.3246 4.6608 5.7567 6.2011 7.7166 7.7419 8.4082 8.9378 9.1387 9.7522 9.9906 21.8846 22.6183 22.7844 23.5582 23.9296 24.2908 24.7364 24.9499 25.3873 25.5864 25.8911 26.1766 26.8429 27.2286 27.5019 27.5829 27.9052 28.5019 29.2549 29.5360 30.0936 30.9644 31.5149 31.9854 32.1447 32.5707 32.9525 33.4991 33.5645 34.2481 34.7667 35.7036 36.7794 37.0522 38.2869 46.6311 47.4463 47.9872 48.0906 48.2755 48.4138 48.5639 48.5911 48.6186 48.6559 48.8165 48.8474 48.9108 49.0444 49.1591 49.3815 49.4010 49.4985 49.6034 50.4054 51.0609 52.4199 52.6848 53.3851 53.6360 54.1683 54.6767 55.1282 66.9783 68.1911 68.6686 68.9829 69.2906 69.6462 70.0101 73.8238 74.0481 74.4350 74.6058 75.3835 76.1695 76.6745 687.3281 688.0586 691.6845 692.8265 694.6345 695.4447 696.4850 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.868219 0.444236 0.413601 0.429253 -0.891031 0.447520 -0.871145 0.421282 0.438286 0.462140 -0.891614 0.462228 -0.876396 0.462082 0.421609 -0.888187 0.424792 0.466004 -0.875249 0.439159 0.429650 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8682 0.5558 0.5864 0.5707 8.8910 0.5525 8.8711 0.5787 0.5617 0.5379 8.8916 0.5378 8.8764 0.5379 0.5784 8.8882 0.5752 0.5340 8.8752 0.5608 0.5703 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 -0.8682 0.4442 0.4136 0.4293 -0.8910 0.4475 -0.8711 0.4213 0.4383 0.4621 -0.8916 0.4622 -0.8764 0.4621 0.4216 -0.8882 0.4248 0.4660 -0.8752 0.4392 0.4297 1.6507 0.8276 0.8096 0.7976 1.6656 0.8242 1.6636 0.8027 0.8222 0.8094 1.6604 0.8158 1.6579 0.8122 0.8024 1.6611 0.8009 0.8090 1.6641 0.8248 0.8230 1.6507 0.8276 0.8096 0.7976 1.6656 0.8242 1.6636 0.8027 0.8222 0.8094 1.6604 0.8158 1.6579 0.8122 0.8024 1.6611 0.8009 0.8090 1.6641 0.8248 0.8230 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6722 0.8093 0.1396 0.1542 0.7952 0.6846 0.7256 0.2068 0.8029 0.6595 0.1704 0.1483 0.6057 0.6425 0.8027 0.1800 0.7985 0.6268 0.1056 0.7178 0.7516 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007210453 -533.916175616468 -0.37249 0.12717 -0.24533 -0.50431 -0.03603 -0.54034 0.03136 -0.10602 -0.07466 0.59810 1.52025 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7926,2.4206,2.141;-1.1597,2.2392,1.2491;-1.5411,2.4184,2.7384;2.1344,1.6338,-.5263;.7901,.1903,1.8323;.3123,.9872,2.1412;1.5766,-1.0362,-2.3725;1.2473,-.6623,-3.1901;.0834,-.4398,1.6229;1.6154,-.2892,-1.7345;1.4439,.9716,-.5887;1.2812,.6519,.3451;-.1176,-2.7283,-1.2086;.4998,-2.139,-1.707;.44,-3.3956,-.8062;-1.3679,-1.2144,.5542;-2.1432,-1.6843,.8643;-.9324,-1.8024,-.1162;-1.509,1.5143,-.3381;-1.6253,.5752,-.1182;-.6174,1.5514,-.7066; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.8450027445 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 3.100e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7926,2.4206,2.141;-1.1597,2.2392,1.2491;-1.5411,2.4184,2.7384;2.1344,1.6338,-.5263;.7901,.1903,1.8323;.3123,.9872,2.1412;1.5766,-1.0362,-2.3725;1.2473,-.6623,-3.1901;.0834,-.4398,1.6229;1.6154,-.2892,-1.7345;1.4439,.9716,-.5887;1.2812,.6519,.3451;-.1176,-2.7283,-1.2086;.4998,-2.139,-1.707;.44,-3.3956,-.8062;-1.3679,-1.2144,.5542;-2.1432,-1.6843,.8643;-.9324,-1.8024,-.1162;-1.509,1.5143,-.3381;-1.6253,.5752,-.1182;-.6174,1.5514,-.7066; -533.96667757 385.84500274 -919.81168031 -1504.86364131 585.05196099 -1064.74797515 530.78129758 2.00600130 34.999953312272 34.999953312272 69.999906624545 -35.080012291563 -3.125150744189 -38.205163035752 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3876 -530.3674 -530.2084 -530.1921 -529.8172 -529.8041 -529.7538 -30.6625 -30.4154 -30.2846 -29.9708 -29.8454 -29.7080 -29.4378 -16.4697 -16.3319 -16.1981 -16.1195 -15.9241 -15.5901 -15.4811 -13.3650 -13.2981 -12.2854 -12.1164 -11.9361 -11.7230 -11.1756 -10.3072 -10.2438 -10.0958 -9.9849 -9.7967 -9.5742 -9.5001 2.6523 3.7477 3.8141 4.3287 4.6728 5.7470 6.2111 7.7095 7.7503 8.4113 8.9353 9.1450 9.7617 10.0002 21.8833 22.6238 22.7893 23.5642 23.9324 24.2951 24.7396 24.9520 25.3804 25.5860 25.8949 26.1760 26.8465 27.2335 27.5057 27.5782 27.9117 28.4987 29.2685 29.5324 30.0961 30.9644 31.5163 31.9847 32.1578 32.5922 32.9558 33.5003 33.5673 34.2470 34.7753 35.7151 36.7711 37.0407 38.2732 46.6332 47.4480 47.9890 48.0913 48.2791 48.4148 48.5682 48.5896 48.6256 48.6553 48.8192 48.8471 48.9132 49.0416 49.1572 49.3738 49.4044 49.4988 49.6034 50.4059 51.0613 52.4245 52.6860 53.3937 53.6353 54.1781 54.6697 55.1278 66.9453 68.1944 68.6982 69.0183 69.2852 69.6680 70.0278 73.8282 74.0366 74.4519 74.6351 75.4253 76.2085 76.6601 687.3319 688.0727 691.6747 692.8198 694.6392 695.4406 696.4922 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.868323 0.444470 0.413739 0.429093 -0.891181 0.447662 -0.871304 0.421280 0.438652 0.462193 -0.891822 0.462287 -0.876729 0.462070 0.421795 -0.888188 0.424722 0.466039 -0.875098 0.438982 0.429660 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8683 0.5555 0.5863 0.5709 8.8912 0.5523 8.8713 0.5787 0.5613 0.5378 8.8918 0.5377 8.8767 0.5379 0.5782 8.8882 0.5753 0.5340 8.8751 0.5610 0.5703 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 -0.8683 0.4445 0.4137 0.4291 -0.8912 0.4477 -0.8713 0.4213 0.4387 0.4622 -0.8918 0.4623 -0.8767 0.4621 0.4218 -0.8882 0.4247 0.4660 -0.8751 0.4390 0.4297 1.6507 0.8273 0.8095 0.7977 1.6657 0.8240 1.6633 0.8027 0.8219 0.8094 1.6600 0.8157 1.6575 0.8122 0.8023 1.6611 0.8010 0.8089 1.6640 0.8250 0.8230 1.6507 0.8273 0.8095 0.7977 1.6657 0.8240 1.6633 0.8027 0.8219 0.8094 1.6600 0.8157 1.6575 0.8122 0.8023 1.6611 0.8010 0.8089 1.6640 0.8250 0.8230 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6725 0.8091 0.1395 0.1537 0.7953 0.6845 0.7254 0.2072 0.8029 0.6594 0.1703 0.1484 0.6053 0.6426 0.8025 0.1795 0.7986 0.6271 0.1053 0.7183 0.7517 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007208549 -533.916171545027 -0.37637 0.12623 -0.25014 -0.49224 -0.03686 -0.52910 0.01393 -0.10106 -0.08714 0.59170 1.50398 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7925,2.4215,2.1412;-1.1603,2.2391,1.2497;-1.5405,2.4191,2.7392;2.1345,1.6332,-.5264;.7895,.1906,1.8323;.3113,.9872,2.1415;1.5764,-1.0359,-2.3726;1.2476,-.6622,-3.1912;.0832,-.4398,1.6229;1.6153,-.2886,-1.7349;1.4433,.9714,-.5885;1.2811,.6517,.3454;-.1175,-2.7285,-1.2093;.501,-2.1398,-1.7071;.4393,-3.3968,-.8068;-1.3682,-1.2141,.5529;-2.1428,-1.6843,.8644;-.9306,-1.8047,-.1137;-1.5089,1.5153,-.3382;-1.6257,.5762,-.1185;-.6173,1.5518,-.7072; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.8245092912 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 3.100e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7925,2.4215,2.1412;-1.1603,2.2391,1.2497;-1.5405,2.4191,2.7392;2.1345,1.6332,-.5264;.7895,.1906,1.8323;.3113,.9872,2.1415;1.5764,-1.0359,-2.3726;1.2476,-.6622,-3.1912;.0832,-.4398,1.6229;1.6153,-.2886,-1.7349;1.4433,.9714,-.5885;1.2811,.6517,.3454;-.1175,-2.7285,-1.2093;.501,-2.1398,-1.7071;.4393,-3.3968,-.8068;-1.3682,-1.2141,.5529;-2.1428,-1.6843,.8644;-.9306,-1.8047,-.1137;-1.5089,1.5153,-.3382;-1.6257,.5762,-.1185;-.6173,1.5518,-.7072; -533.96668141 385.82450929 -919.79119070 -1504.82609731 585.03490661 -1064.74538437 530.77870296 2.00600623 34.999953783836 34.999953783836 69.999907567672 -35.079660274665 -3.125120167127 -38.204780441792 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3859 -530.3656 -530.2081 -530.1921 -529.8170 -529.8021 -529.7550 -30.6597 -30.4135 -30.2815 -29.9690 -29.8423 -29.7065 -29.4372 -16.4663 -16.3283 -16.1954 -16.1173 -15.9229 -15.5884 -15.4807 -13.3627 -13.2965 -12.2839 -12.1165 -11.9342 -11.7220 -11.1745 -10.3049 -10.2411 -10.0957 -9.9842 -9.7956 -9.5739 -9.4995 2.6527 3.7473 3.8121 4.3276 4.6690 5.7487 6.2080 7.7114 7.7495 8.4100 8.9367 9.1450 9.7625 10.0023 21.8811 22.6253 22.7918 23.5631 23.9325 24.2955 24.7410 24.9505 25.3807 25.5870 25.8940 26.1757 26.8460 27.2325 27.5057 27.5797 27.9091 28.4997 29.2622 29.5331 30.0983 30.9648 31.5168 31.9842 32.1565 32.5859 32.9513 33.4999 33.5706 34.2468 34.7764 35.7080 36.7751 37.0389 38.2727 46.6344 47.4507 47.9903 48.0944 48.2806 48.4173 48.5686 48.5915 48.6260 48.6591 48.8208 48.8491 48.9125 49.0426 49.1581 49.3748 49.4056 49.4992 49.6045 50.4070 51.0602 52.4237 52.6863 53.3969 53.6373 54.1756 54.6712 55.1267 66.9433 68.1933 68.6923 69.0140 69.2864 69.6645 70.0281 73.8224 74.0381 74.4482 74.6259 75.4122 76.2106 76.6802 687.3324 688.0706 691.6747 692.8201 694.6385 695.4468 696.4928 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.868243 0.444476 0.413682 0.429045 -0.891155 0.447649 -0.871308 0.421237 0.438532 0.462194 -0.891762 0.462339 -0.876574 0.462132 0.421631 -0.888158 0.424643 0.465958 -0.875123 0.439080 0.429726 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8682 0.5555 0.5863 0.5710 8.8912 0.5524 8.8713 0.5788 0.5615 0.5378 8.8918 0.5377 8.8766 0.5379 0.5784 8.8882 0.5754 0.5340 8.8751 0.5609 0.5703 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 -0.8682 0.4445 0.4137 0.4290 -0.8912 0.4476 -0.8713 0.4212 0.4385 0.4622 -0.8918 0.4623 -0.8766 0.4621 0.4216 -0.8882 0.4246 0.4660 -0.8751 0.4391 0.4297 1.6508 0.8273 0.8095 0.7977 1.6656 0.8240 1.6633 0.8027 0.8220 0.8094 1.6601 0.8157 1.6577 0.8121 0.8024 1.6610 0.8010 0.8090 1.6641 0.8248 0.8229 1.6508 0.8273 0.8095 0.7977 1.6656 0.8240 1.6633 0.8027 0.8220 0.8094 1.6601 0.8157 1.6577 0.8121 0.8024 1.6610 0.8010 0.8090 1.6641 0.8248 0.8229 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6724 0.8092 0.1396 0.1537 0.7953 0.6845 0.7254 0.2071 0.8029 0.6593 0.1703 0.1484 0.6053 0.6426 0.8026 0.1797 0.7987 0.6271 0.1051 0.7184 0.7517 0 1 0 2 0 5 1 18 3 10 4 5 4 8 4 11 6 7 6 9 6 13 9 10 10 11 12 13 12 14 12 17 15 16 15 17 15 19 18 19 18 20 -0.007207293 -533.916176107757 -0.37323 0.12576 -0.24747 -0.49823 -0.03517 -0.53340 0.01823 -0.10208 -0.08385 0.59396 1.50973 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7925,2.4215,2.1412;-1.1603,2.2391,1.2497;-1.5405,2.4191,2.7392;2.1345,1.6332,-.5264;.7895,.1906,1.8323;.3113,.9872,2.1415;1.5764,-1.0359,-2.3726;1.2476,-.6622,-3.1912;.0832,-.4398,1.6229;1.6153,-.2886,-1.7349;1.4433,.9714,-.5885;1.2811,.6517,.3454;-.1175,-2.7285,-1.2093;.501,-2.1398,-1.7071;.4393,-3.3968,-.8068;-1.3682,-1.2141,.5529;-2.1428,-1.6843,.8644;-.9306,-1.8047,-.1137;-1.5089,1.5153,-.3382;-1.6257,.5762,-.1185;-.6173,1.5518,-.7072; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 385.8245092912 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 3.100e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.7925,2.4215,2.1412;-1.1603,2.2391,1.2497;-1.5405,2.4191,2.7392;2.1345,1.6332,-.5264;.7895,.1906,1.8323;.3113,.9872,2.1415;1.5764,-1.0359,-2.3726;1.2476,-.6622,-3.1912;.0832,-.4398,1.6229;1.6153,-.2886,-1.7349;1.4433,.9714,-.5885;1.2811,.6517,.3454;-.1175,-2.7285,-1.2093;.501,-2.1398,-1.7071;.4393,-3.3968,-.8068;-1.3682,-1.2141,.5529;-2.1428,-1.6843,.8644;-.9306,-1.8047,-.1137;-1.5089,1.5153,-.3382;-1.6257,.5762,-.1185;-.6173,1.5518,-.7072; 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