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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0072,.3379,-.5722;-.6988,-.4309,-.4591;.8987,.1398,-.0968;4.5166,-.4316,-1.7439;-4.7007,-.803,.6202;-1.0875,3.3161,-.4886;2.1586,-.0665,.5611;2.216,-.7896,1.1903;-1.6115,-1.5328,-.2906;-1.8039,-2.0529,-1.0739;2.9812,-.0948,.0172;-2.4626,-1.3818,.1843;-3.884,-1.0978,1.0273;-4.1357,-1.6795,1.7473;4.4285,-.2246,-.8113;5.1892,.3113,-.5761;-1.0426,2.6016,.1519;-.8372,3.0038,.9997;-.3864,1.2182,-.2815; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 271.3455311419 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 2.262e-02 Time for diagonalization 0.003 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 0.012 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0072,.3379,-.5722;-.6988,-.4309,-.4591;.8987,.1398,-.0968;4.5166,-.4316,-1.7439;-4.7007,-.803,.6202;-1.0875,3.3161,-.4886;2.1586,-.0665,.5611;2.216,-.7896,1.1903;-1.6115,-1.5328,-.2906;-1.8039,-2.0529,-1.0739;2.9812,-.0948,.0172;-2.4626,-1.3818,.1843;-3.884,-1.0978,1.0273;-4.1357,-1.6795,1.7473;4.4285,-.2246,-.8113;5.1892,.3113,-.5761;-1.0426,2.6016,.1519;-.8372,3.0038,.9997;-.3864,1.2182,-.2815; -458.05334862 271.34553114 -729.39887976 -1161.92731522 432.52843546 -913.38201870 455.32867009 2.00598398 29.999987347095 29.999987347095 59.999974694189 -30.117933193056 -2.678222015788 -32.796155208845 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0177 -534.7439 -534.2666 -534.1812 -534.1505 -534.1381 -35.5702 -34.6977 -34.4301 -34.3028 -33.9946 -33.8419 -21.2218 -21.2028 -20.5698 -20.2503 -20.1467 -20.1128 -20.0215 -17.5697 -16.6766 -16.5548 -15.8746 -15.4106 -15.1158 -14.5355 -14.1628 -14.0473 -13.9880 -13.9310 -0.6015 -0.2543 -0.1790 0.7242 1.0142 1.8948 2.2279 2.3255 3.1032 4.8781 5.3418 6.5498 7.3122 17.8635 17.8872 18.3156 19.1020 19.4135 19.6273 20.1170 20.5444 21.7021 21.9086 22.1332 22.3136 22.8562 22.9223 23.2142 23.4664 24.1425 24.2541 24.6531 27.4991 27.8945 28.0610 28.2555 28.4994 28.6853 29.0295 29.5655 30.0182 30.8354 32.7498 34.7123 42.5088 43.2259 43.2964 44.2303 44.2716 44.4223 44.5674 44.5986 44.6683 44.7150 44.7791 44.8565 44.8615 44.9233 45.1317 45.4564 45.7927 46.3197 47.1179 48.2578 48.5928 49.7334 50.0207 61.3525 61.7676 61.8618 65.1173 65.4181 68.3471 68.8569 68.9247 70.2347 71.9485 72.2033 75.0599 76.5250 682.6441 684.1668 685.1122 689.6042 691.0533 694.3711 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900232 0.511015 0.511763 0.454820 0.454184 0.462722 -0.881572 0.453918 -0.880451 0.453690 0.488791 0.485933 -0.830566 0.455883 -0.832281 0.456087 -0.827596 0.461658 0.502233 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9002 0.4890 0.4882 0.5452 0.5458 0.5373 8.8816 0.5461 8.8805 0.5463 0.5112 0.5141 8.8306 0.5441 8.8323 0.5439 8.8276 0.5383 0.4978 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9002 0.5110 0.5118 0.4548 0.4542 0.4627 -0.8816 0.4539 -0.8805 0.4537 0.4888 0.4859 -0.8306 0.4559 -0.8323 0.4561 -0.8276 0.4617 0.5022 1.6771 0.7624 0.7610 0.7760 0.7763 0.7690 1.6799 0.7774 1.6797 0.7778 0.7851 0.7875 1.7120 0.7747 1.7106 0.7747 1.7293 0.7701 0.7752 1.6771 0.7624 0.7610 0.7760 0.7763 0.7690 1.6799 0.7774 1.6797 0.7778 0.7851 0.7875 1.7120 0.7747 1.7106 0.7747 1.7293 0.7701 0.7752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5178 0.5154 0.5896 0.2404 0.2411 0.7749 0.7757 0.7679 0.7756 0.6316 0.7751 0.6334 0.1509 0.1510 0.7743 0.7739 0.7689 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004573462 -458.019434679954 -0.33142 -0.02007 -0.35149 0.23623 0.17430 0.41053 -0.08599 -0.07597 -0.16196 0.56419 1.43405 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0072,.339,-.5741;-.6982,-.4296,-.4556;.9013,.1407,-.1038;4.5162,-.4337,-1.743;-4.7018,-.802,.6222;-1.0876,3.3177,-.4887;2.1573,-.0675,.5609;2.2133,-.7916,1.1895;-1.6104,-1.5326,-.2899;-1.8025,-2.0528,-1.074;2.9824,-.0929,.0202;-2.4622,-1.3803,.1834;-3.8843,-1.0996,1.0284;-4.1359,-1.684,1.7476;4.4279,-.2257,-.8105;5.1884,.311,-.5762;-1.0422,2.6025,.1513;-.8388,3.0043,.9998;-.385,1.2195,-.2822; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 271.3128844266 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 2.263e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0072,.339,-.5741;-.6982,-.4296,-.4556;.9013,.1407,-.1038;4.5162,-.4337,-1.743;-4.7018,-.802,.6222;-1.0876,3.3177,-.4887;2.1573,-.0675,.5609;2.2133,-.7916,1.1895;-1.6104,-1.5326,-.2899;-1.8025,-2.0528,-1.074;2.9824,-.0929,.0202;-2.4622,-1.3803,.1834;-3.8843,-1.0996,1.0284;-4.1359,-1.684,1.7476;4.4279,-.2257,-.8105;5.1884,.311,-.5762;-1.0422,2.6025,.1513;-.8388,3.0043,.9998;-.385,1.2195,-.2822; -458.05334768 271.31288443 -729.36623211 -1161.86684746 432.50061535 -913.37303959 455.31969190 2.00600382 29.999987270111 29.999987270111 59.999974540222 -30.116849867423 -2.678126599942 -32.794976467364 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0180 -534.7437 -534.2595 -534.1803 -534.1534 -534.1394 -35.5690 -34.6951 -34.4168 -34.2991 -33.9871 -33.8385 -21.2192 -21.2020 -20.5668 -20.2413 -20.1471 -20.0974 -20.0217 -17.5689 -16.6726 -16.5518 -15.8715 -15.4106 -15.1118 -14.5347 -14.1608 -14.0428 -13.9824 -13.9334 -0.6040 -0.2594 -0.1818 0.7187 1.0097 1.8928 2.2199 2.3227 3.1028 4.8758 5.3386 6.5476 7.3080 17.8545 17.8794 18.3305 19.1096 19.4196 19.6293 20.1154 20.5442 21.6986 21.9003 22.1269 22.3123 22.8510 22.9144 23.2102 23.4548 24.1420 24.2519 24.6473 27.5019 27.9032 28.0534 28.2560 28.5016 28.6898 29.0317 29.5663 30.0114 30.8395 32.7413 34.6964 42.5062 43.2294 43.2911 44.2322 44.2734 44.4231 44.5697 44.6025 44.6724 44.7198 44.7879 44.8543 44.8624 44.9370 45.1302 45.4586 45.7948 46.3208 47.1146 48.2633 48.6019 49.7263 50.0224 61.3473 61.7359 61.8567 65.1046 65.3906 68.3379 68.8101 68.9197 70.2287 71.9299 72.1917 75.0453 76.5239 682.6402 684.1639 685.1092 689.5993 691.0506 694.3689 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900209 0.510963 0.511817 0.454877 0.454089 0.462722 -0.881719 0.454020 -0.880282 0.453707 0.488779 0.485815 -0.830484 0.455836 -0.832256 0.456041 -0.827605 0.461654 0.502234 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9002 0.4890 0.4882 0.5451 0.5459 0.5373 8.8817 0.5460 8.8803 0.5463 0.5112 0.5142 8.8305 0.5442 8.8323 0.5440 8.8276 0.5383 0.4978 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9002 0.5110 0.5118 0.4549 0.4541 0.4627 -0.8817 0.4540 -0.8803 0.4537 0.4888 0.4858 -0.8305 0.4558 -0.8323 0.4560 -0.8276 0.4617 0.5022 1.6772 0.7624 0.7611 0.7760 0.7764 0.7690 1.6799 0.7774 1.6798 0.7778 0.7851 0.7875 1.7119 0.7748 1.7107 0.7748 1.7292 0.7701 0.7752 1.6772 0.7624 0.7611 0.7760 0.7764 0.7690 1.6799 0.7774 1.6798 0.7778 0.7851 0.7875 1.7119 0.7748 1.7107 0.7748 1.7292 0.7701 0.7752 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5178 0.5154 0.5896 0.2403 0.2412 0.7748 0.7757 0.7679 0.7754 0.6316 0.7751 0.6336 0.1510 0.1509 0.7743 0.7740 0.7689 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004573153 -458.019423827625 -0.32936 -0.01850 -0.34786 0.24045 0.17401 0.41445 -0.08568 -0.07662 -0.16231 0.56491 1.43588 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.006,.3407,-.575;-.6972,-.4284,-.4606;.8997,.1419,-.0994;4.5171,-.4352,-1.7422;-4.7021,-.8015,.6239;-1.0876,3.3192,-.4888;2.1575,-.0684,.5608;2.2128,-.7929,1.189;-1.6092,-1.5311,-.2895;-1.8018,-2.0531,-1.0724;2.9812,-.0959,.0181;-2.4606,-1.3788,.1844;-3.8844,-1.1003,1.0294;-4.1358,-1.6874,1.7469;4.4279,-.2258,-.81;5.188,.3114,-.5758;-1.0428,2.6033,.1505;-.8405,3.0044,.9997;-.3854,1.2207,-.2836; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 271.3007123400 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 2.264e-02 Time for diagonalization 0.003 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 0.010 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.006,.3407,-.575;-.6972,-.4284,-.4606;.8997,.1419,-.0994;4.5171,-.4352,-1.7422;-4.7021,-.8015,.6239;-1.0876,3.3192,-.4888;2.1575,-.0684,.5608;2.2128,-.7929,1.189;-1.6092,-1.5311,-.2895;-1.8018,-2.0531,-1.0724;2.9812,-.0959,.0181;-2.4606,-1.3788,.1844;-3.8844,-1.1003,1.0294;-4.1358,-1.6874,1.7469;4.4279,-.2258,-.81;5.188,.3114,-.5758;-1.0428,2.6033,.1505;-.8405,3.0044,.9997;-.3854,1.2207,-.2836; -458.05335279 271.30071234 -729.35406513 -1161.84437018 432.49030506 -913.37253588 455.31918309 2.00600495 29.999987337904 29.999987337904 59.999974675808 -30.116705508289 -2.678105609038 -32.794811117328 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0197 -534.7450 -534.2627 -534.1849 -534.1527 -534.1380 -35.5704 -34.6953 -34.4151 -34.2977 -33.9870 -33.8379 -21.2205 -21.2006 -20.5665 -20.2410 -20.1461 -20.0950 -20.0208 -17.5695 -16.6726 -16.5523 -15.8724 -15.4094 -15.1146 -14.5353 -14.1617 -14.0420 -13.9829 -13.9325 -0.6050 -0.2616 -0.1810 0.7173 1.0091 1.8918 2.2177 2.3234 3.1003 4.8734 5.3372 6.5472 7.3069 17.8606 17.8866 18.3170 19.1086 19.4234 19.6262 20.1113 20.5415 21.6987 21.9006 22.1310 22.3104 22.8506 22.9155 23.2084 23.4562 24.1411 24.2515 24.6468 27.4991 27.8975 28.0492 28.2534 28.5006 28.6943 29.0246 29.5621 30.0130 30.8360 32.7428 34.7064 42.5042 43.2245 43.2934 44.2320 44.2734 44.4221 44.5691 44.6021 44.6715 44.7214 44.7843 44.8562 44.8626 44.9377 45.1313 45.4596 45.7928 46.3190 47.1091 48.2601 48.5969 49.7309 50.0254 61.3448 61.7274 61.8572 65.1089 65.3795 68.3354 68.7995 68.9184 70.2252 71.9191 72.1978 75.0416 76.5305 682.6382 684.1598 685.1082 689.5974 691.0480 694.3695 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900079 0.510887 0.511771 0.454855 0.454114 0.462744 -0.881688 0.453956 -0.880259 0.453686 0.488858 0.485811 -0.830582 0.455825 -0.832272 0.456102 -0.827640 0.461666 0.502246 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9001 0.4891 0.4882 0.5451 0.5459 0.5373 8.8817 0.5460 8.8803 0.5463 0.5111 0.5142 8.8306 0.5442 8.8323 0.5439 8.8276 0.5383 0.4978 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9001 0.5109 0.5118 0.4549 0.4541 0.4627 -0.8817 0.4540 -0.8803 0.4537 0.4889 0.4858 -0.8306 0.4558 -0.8323 0.4561 -0.8276 0.4617 0.5022 1.6774 0.7625 0.7610 0.7760 0.7764 0.7690 1.6798 0.7774 1.6799 0.7778 0.7850 0.7876 1.7118 0.7748 1.7106 0.7747 1.7292 0.7701 0.7752 1.6774 0.7625 0.7610 0.7760 0.7764 0.7690 1.6798 0.7774 1.6799 0.7778 0.7850 0.7876 1.7118 0.7748 1.7106 0.7747 1.7292 0.7701 0.7752 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5181 0.5154 0.5896 0.2403 0.2412 0.7749 0.7757 0.7679 0.7755 0.6314 0.7751 0.6338 0.1510 0.1507 0.7743 0.7739 0.7689 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004572841 -458.019426731412 -0.33426 -0.01716 -0.35142 0.23470 0.17517 0.40988 -0.08601 -0.07716 -0.16317 0.56402 1.43363 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0058,.3419,-.576;-.6972,-.4266,-.4598;.8999,.1427,-.1004;4.5173,-.4367,-1.7412;-4.7015,-.8019,.6257;-1.0876,3.3205,-.4888;2.1571,-.0689,.5604;2.2112,-.7939,1.188;-1.6087,-1.5301,-.2896;-1.8013,-2.0519,-1.0722;2.981,-.0971,.0181;-2.4597,-1.3802,.1857;-3.8843,-1.1015,1.03;-4.1358,-1.6895,1.7459;4.4279,-.2266,-.8093;5.1876,.3113,-.5754;-1.0431,2.6041,.1498;-.8418,3.0047,.9995;-.3846,1.2223,-.285; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 271.3073800528 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 2.264e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0058,.3419,-.576;-.6972,-.4266,-.4598;.8999,.1427,-.1004;4.5173,-.4367,-1.7412;-4.7015,-.8019,.6257;-1.0876,3.3205,-.4888;2.1571,-.0689,.5604;2.2112,-.7939,1.188;-1.6087,-1.5301,-.2896;-1.8013,-2.0519,-1.0722;2.981,-.0971,.0181;-2.4597,-1.3802,.1857;-3.8843,-1.1015,1.03;-4.1358,-1.6895,1.7459;4.4279,-.2266,-.8093;5.1876,.3113,-.5754;-1.0431,2.6041,.1498;-.8418,3.0047,.9995;-.3846,1.2223,-.285; -458.05334794 271.30738005 -729.36072799 -1161.85454171 432.49381372 -913.37682770 455.32347976 2.00599545 29.999987261789 29.999987261789 59.999974523579 -30.117256408032 -2.678145587671 -32.795401995703 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -535.0208 -534.7453 -534.2611 -534.1842 -534.1532 -534.1386 -35.5720 -34.6971 -34.4200 -34.3005 -33.9907 -33.8403 -21.2219 -21.2006 -20.5681 -20.2438 -20.1482 -20.1001 -20.0219 -17.5714 -16.6741 -16.5538 -15.8739 -15.4113 -15.1159 -14.5361 -14.1622 -14.0428 -13.9849 -13.9334 -0.6039 -0.2577 -0.1806 0.7195 1.0114 1.8925 2.2246 2.3234 3.1012 4.8737 5.3366 6.5476 7.3053 17.8582 17.8862 18.3183 19.1120 19.4232 19.6262 20.1116 20.5391 21.7050 21.9032 22.1319 22.3126 22.8560 22.9178 23.2096 23.4601 24.1400 24.2549 24.6468 27.5004 27.8993 28.0541 28.2527 28.5010 28.6959 29.0255 29.5638 30.0110 30.8414 32.7401 34.7049 42.5050 43.2243 43.2904 44.2308 44.2722 44.4203 44.5677 44.6011 44.6707 44.7195 44.7830 44.8553 44.8624 44.9347 45.1299 45.4578 45.7924 46.3181 47.1065 48.2611 48.5975 49.7302 50.0219 61.3476 61.7480 61.8579 65.1168 65.3886 68.3393 68.8297 68.9193 70.2247 71.9189 72.2019 75.0348 76.5310 682.6405 684.1623 685.1094 689.5950 691.0468 694.3693 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.899972 0.510886 0.511751 0.454858 0.454144 0.462751 -0.881681 0.453956 -0.880361 0.453720 0.488865 0.485844 -0.830645 0.455772 -0.832267 0.456122 -0.827654 0.461669 0.502241 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9000 0.4891 0.4882 0.5451 0.5459 0.5372 8.8817 0.5460 8.8804 0.5463 0.5111 0.5142 8.8306 0.5442 8.8323 0.5439 8.8277 0.5383 0.4978 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9000 0.5109 0.5118 0.4549 0.4541 0.4628 -0.8817 0.4540 -0.8804 0.4537 0.4889 0.4858 -0.8306 0.4558 -0.8323 0.4561 -0.8277 0.4617 0.5022 1.6776 0.7625 0.7610 0.7760 0.7764 0.7690 1.6798 0.7774 1.6798 0.7778 0.7850 0.7876 1.7117 0.7748 1.7106 0.7747 1.7292 0.7701 0.7752 1.6776 0.7625 0.7610 0.7760 0.7764 0.7690 1.6798 0.7774 1.6798 0.7778 0.7850 0.7876 1.7117 0.7748 1.7106 0.7747 1.7292 0.7701 0.7752 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5183 0.5154 0.5896 0.2401 0.2413 0.7748 0.7757 0.7679 0.7755 0.6314 0.7751 0.6339 0.1510 0.1506 0.7744 0.7739 0.7689 0.1809 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 10 14 11 12 12 13 14 15 16 17 16 18 -0.004572880 -458.019428788754 -0.33492 -0.01632 -0.35124 0.23333 0.17607 0.40940 -0.08397 -0.07789 -0.16186 0.56318 1.43150 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0058,.3419,-.576;-.6972,-.4266,-.4598;.8999,.1427,-.1004;4.5173,-.4367,-1.7412;-4.7015,-.8019,.6257;-1.0876,3.3205,-.4888;2.1571,-.0689,.5604;2.2112,-.7939,1.188;-1.6087,-1.5301,-.2896;-1.8013,-2.0519,-1.0722;2.981,-.0971,.0181;-2.4597,-1.3802,.1857;-3.8843,-1.1015,1.03;-4.1358,-1.6895,1.7459;4.4279,-.2266,-.8093;5.1876,.3113,-.5754;-1.0431,2.6041,.1498;-.8418,3.0047,.9995;-.3846,1.2223,-.285; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 271.3073800528 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 2.264e-02 Time for diagonalization 0.004 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 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.0058,.3419,-.576;-.6972,-.4266,-.4598;.8999,.1427,-.1004;4.5173,-.4367,-1.7412;-4.7015,-.8019,.6257;-1.0876,3.3205,-.4888;2.1571,-.0689,.5604;2.2112,-.7939,1.188;-1.6087,-1.5301,-.2896;-1.8013,-2.0519,-1.0722;2.981,-.0971,.0181;-2.4597,-1.3802,.1857;-3.8843,-1.1015,1.03;-4.1358,-1.6895,1.7459;4.4279,-.2266,-.8093;5.1876,.3113,-.5754;-1.0431,2.6041,.1498;-.8418,3.0047,.9995;-.3846,1.2223,-.285; 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