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:-3.024,1.0126,1.0637;-2.3083,.5563,1.5375;-2.9258,1.9376,1.2953;3.5094,.9015,-.1239;-.3751,-1.8619,-.1832;-.7143,-2.7581,-.2017;-1.5232,.72,-1.3275;-2.2154,.8475,-.6552;.572,-1.9026,-.4962;-1.2808,-.2098,-1.2436;2.8141,.6331,-.7247;1.9953,1.1181,-.4382;2.1148,-1.8815,-.9716;2.2034,-2.0377,-1.9138;2.4516,-.9552,-.8353;-.672,-.2514,1.9302;-.435,-.6764,2.7557;-.5626,-.9226,1.2166;.5749,1.7489,.1202;.3286,1.2644,.9182;-.1364,1.5139,-.5149; 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 385.0715154487 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 2.931e-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 0.004 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:-3.024,1.0126,1.0637;-2.3083,.5563,1.5375;-2.9258,1.9376,1.2953;3.5094,.9015,-.1239;-.3751,-1.8619,-.1832;-.7143,-2.7581,-.2017;-1.5232,.72,-1.3275;-2.2154,.8475,-.6552;.572,-1.9026,-.4962;-1.2808,-.2098,-1.2436;2.8141,.6331,-.7247;1.9953,1.1181,-.4382;2.1148,-1.8815,-.9716;2.2034,-2.0377,-1.9138;2.4516,-.9552,-.8353;-.672,-.2514,1.9302;-.435,-.6764,2.7557;-.5626,-.9226,1.2166;.5749,1.7489,.1202;.3286,1.2644,.9182;-.1364,1.5139,-.5149; -533.96364527 385.07151545 -919.03516072 -1503.34411752 584.30895680 -1064.74409647 530.78045119 2.00599720 35.000005539975 35.000005539975 70.000011079950 -35.080121879314 -3.124474887623 -38.204596766937 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 -530.5874 -530.5803 -530.1878 -529.9682 -529.9081 -529.6454 -529.5741 -30.8151 -30.4597 -30.1988 -29.9971 -29.8775 -29.5860 -29.2976 -16.7660 -16.5750 -16.1624 -15.9048 -15.8735 -15.4127 -15.4064 -13.4902 -13.1561 -12.3921 -12.0245 -12.0074 -11.5740 -11.1279 -10.4956 -10.3864 -10.0586 -9.8458 -9.7882 -9.4913 -9.3085 2.5186 3.5962 3.9846 4.3128 4.6149 5.5547 6.3216 7.5180 7.7874 8.3571 8.8456 9.0931 9.8223 10.3024 22.1684 22.5398 22.6336 23.5284 23.8510 24.1070 24.6357 24.8070 25.2466 25.7722 26.1266 26.5426 26.6404 27.2110 27.4330 27.8296 27.9556 28.5056 29.1215 29.4890 29.9365 30.9390 31.4115 31.4715 32.3263 32.6999 32.8127 33.2340 33.6315 34.1314 34.5256 36.0210 36.4412 37.4908 38.2059 46.8286 47.4738 48.0524 48.2306 48.3443 48.3977 48.4416 48.5156 48.6624 48.7111 48.7436 48.9098 49.0690 49.1629 49.2531 49.3828 49.4290 49.5750 49.9054 50.3567 51.1472 51.6338 52.3595 53.2722 54.0492 54.1436 54.8945 55.0118 66.7503 67.7408 68.5625 68.8629 69.5212 69.8531 70.3534 73.4751 73.8883 74.4826 74.7892 75.3473 76.4910 77.3853 687.1787 688.4036 691.7275 692.2220 694.9882 695.4591 696.2233 -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 -0.855032 0.443144 0.417060 0.418438 -0.889951 0.427420 -0.875181 0.437550 0.470217 0.426362 -0.883427 0.464766 -0.879965 0.421840 0.466426 -0.881591 0.426171 0.463855 -0.895102 0.427769 0.449231 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 8.8550 0.5569 0.5829 0.5816 8.8900 0.5726 8.8752 0.5624 0.5298 0.5736 8.8834 0.5352 8.8800 0.5782 0.5336 8.8816 0.5738 0.5361 8.8951 0.5722 0.5508 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 -0.8550 0.4431 0.4171 0.4184 -0.8900 0.4274 -0.8752 0.4376 0.4702 0.4264 -0.8834 0.4648 -0.8800 0.4218 0.4664 -0.8816 0.4262 0.4639 -0.8951 0.4278 0.4492 1.6634 0.8210 0.8062 0.8056 1.6593 0.7988 1.6629 0.8290 0.8057 0.8239 1.6479 0.8108 1.6581 0.8020 0.8093 1.6642 0.8008 0.8072 1.6496 0.8271 0.8251 1.6634 0.8210 0.8062 0.8056 1.6593 0.7988 1.6629 0.8290 0.8057 0.8239 1.6479 0.8108 1.6581 0.8020 0.8093 1.6642 0.8008 0.8072 1.6496 0.8271 0.8251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7081 0.8074 0.1213 0.1109 0.8040 0.7961 0.6080 0.1543 0.7091 0.7583 0.1545 0.1952 0.6278 0.1829 0.1821 0.8025 0.6264 0.7974 0.6463 0.7476 0.6726 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007178858 -533.914388692891 0.55160 -0.02137 0.53022 -1.30068 0.06431 -1.23637 1.23718 -0.13600 1.10118 1.73849 4.41888 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:-3.0255,1.0104,1.0604;-2.3099,.5559,1.5359;-2.9314,1.9355,1.2943;3.51,.8992,-.1248;-.3767,-1.8595,-.1849;-.7159,-2.7558,-.2002;-1.5235,.7215,-1.3299;-2.2118,.8482,-.6536;.5734,-1.903,-.4892;-1.2789,-.2074,-1.2463;2.8135,.632,-.7258;1.9956,1.1175,-.4382;2.1113,-1.8805,-.9753;2.2072,-2.0418,-1.9159;2.4498,-.955,-.8402;-.6773,-.253,1.9344;-.4357,-.6759,2.7591;-.5489,-.9198,1.2199;.5756,1.7481,.1215;.329,1.2625,.9188;-.1384,1.5177,-.5123; 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 385.0192786043 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 2.927e-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 0.020 sec Total time needed 0.025 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:-3.0255,1.0104,1.0604;-2.3099,.5559,1.5359;-2.9314,1.9355,1.2943;3.51,.8992,-.1248;-.3767,-1.8595,-.1849;-.7159,-2.7558,-.2002;-1.5235,.7215,-1.3299;-2.2118,.8482,-.6536;.5734,-1.903,-.4892;-1.2789,-.2074,-1.2463;2.8135,.632,-.7258;1.9956,1.1175,-.4382;2.1113,-1.8805,-.9753;2.2072,-2.0418,-1.9159;2.4498,-.955,-.8402;-.6773,-.253,1.9344;-.4357,-.6759,2.7591;-.5489,-.9198,1.2199;.5756,1.7481,.1215;.329,1.2625,.9188;-.1384,1.5177,-.5123; -533.96359527 385.01927860 -918.98287387 -1503.23861843 584.25574456 -1064.74397670 530.78038143 2.00599723 35.000006632348 35.000006632348 70.000013264696 -35.080171719745 -3.124447349041 -38.204619068786 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 -530.5911 -530.5764 -530.1886 -529.9651 -529.9096 -529.6587 -529.5571 -30.8142 -30.4645 -30.1984 -29.9956 -29.8796 -29.5826 -29.2985 -16.7677 -16.5701 -16.1648 -15.9044 -15.8758 -15.4174 -15.3966 -13.4896 -13.1580 -12.4017 -12.0166 -12.0072 -11.5672 -11.1301 -10.4882 -10.3984 -10.0545 -9.8501 -9.7833 -9.5014 -9.3010 2.5182 3.5955 3.9834 4.3130 4.6102 5.5556 6.3166 7.5243 7.7940 8.3621 8.8554 9.0845 9.8215 10.3043 22.1911 22.5416 22.6391 23.5207 23.8454 24.1070 24.6435 24.8193 25.2488 25.7707 26.1321 26.5454 26.6405 27.2123 27.4194 27.8342 27.9514 28.4949 29.1169 29.4836 29.9412 30.9500 31.4200 31.4867 32.3310 32.6997 32.8201 33.2076 33.6098 34.1362 34.5263 36.0258 36.4366 37.5040 38.2083 46.8172 47.4773 48.0545 48.2202 48.3344 48.4060 48.4477 48.5179 48.6588 48.7164 48.7464 48.9101 49.0686 49.1618 49.2605 49.3909 49.4253 49.5803 49.9010 50.3613 51.1546 51.6341 52.3759 53.2621 54.0564 54.1467 54.8890 55.0258 66.7886 67.7503 68.5776 68.8627 69.5254 69.8477 70.3771 73.4539 73.9188 74.4950 74.7852 75.3348 76.4739 77.3833 687.1810 688.4009 691.7364 692.2473 695.0000 695.4495 696.2187 -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 -0.854801 0.443569 0.416899 0.418316 -0.889685 0.427360 -0.875424 0.437419 0.470417 0.426577 -0.883177 0.464858 -0.880790 0.422211 0.466554 -0.881583 0.426212 0.463413 -0.894746 0.427273 0.449127 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 8.8548 0.5564 0.5831 0.5817 8.8897 0.5726 8.8754 0.5626 0.5296 0.5734 8.8832 0.5351 8.8808 0.5778 0.5334 8.8816 0.5738 0.5366 8.8947 0.5727 0.5509 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 -0.8548 0.4436 0.4169 0.4183 -0.8897 0.4274 -0.8754 0.4374 0.4704 0.4266 -0.8832 0.4649 -0.8808 0.4222 0.4666 -0.8816 0.4262 0.4634 -0.8947 0.4273 0.4491 1.6638 0.8205 0.8063 0.8057 1.6599 0.7989 1.6628 0.8292 0.8052 0.8237 1.6481 0.8106 1.6567 0.8019 0.8091 1.6638 0.8007 0.8077 1.6496 0.8275 0.8253 1.6638 0.8205 0.8063 0.8057 1.6599 0.7989 1.6628 0.8292 0.8052 0.8237 1.6481 0.8106 1.6567 0.8019 0.8091 1.6638 0.8007 0.8077 1.6496 0.8275 0.8253 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7080 0.8075 0.1218 0.1105 0.8041 0.7962 0.6083 0.1546 0.7088 0.7583 0.1548 0.1944 0.6280 0.1829 0.1818 0.8022 0.6262 0.7974 0.6465 0.7480 0.6725 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007176663 -533.914371862048 0.58222 -0.02684 0.55539 -1.29871 0.06407 -1.23464 1.25386 -0.13955 1.11431 1.75342 4.45684 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:-3.0251,1.0082,1.0586;-2.3097,.5547,1.5353;-2.9346,1.9332,1.2945;3.5103,.8981,-.1255;-.3749,-1.8596,-.1805;-.7141,-2.7557,-.1988;-1.5234,.7241,-1.3299;-2.2122,.8479,-.6536;.5714,-1.8998,-.4968;-1.2781,-.2048,-1.2491;2.8134,.6313,-.7266;1.9959,1.1172,-.4387;2.1107,-1.8809,-.9758;2.2106,-2.0457,-1.9154;2.449,-.9552,-.8422;-.6733,-.2503,1.9368;-.4357,-.6756,2.7614;-.5567,-.9199,1.2234;.5763,1.7484,.1226;.3288,1.263,.9198;-.1372,1.518,-.5119; 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 385.0034106595 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 2.922e-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:-3.0251,1.0082,1.0586;-2.3097,.5547,1.5353;-2.9346,1.9332,1.2945;3.5103,.8981,-.1255;-.3749,-1.8596,-.1805;-.7141,-2.7557,-.1988;-1.5234,.7241,-1.3299;-2.2122,.8479,-.6536;.5714,-1.8998,-.4968;-1.2781,-.2048,-1.2491;2.8134,.6313,-.7266;1.9959,1.1172,-.4387;2.1107,-1.8809,-.9758;2.2106,-2.0457,-1.9154;2.449,-.9552,-.8422;-.6733,-.2503,1.9368;-.4357,-.6756,2.7614;-.5567,-.9199,1.2234;.5763,1.7484,.1226;.3288,1.263,.9198;-.1372,1.518,-.5119; -533.96358900 385.00341066 -918.96699966 -1503.21292803 584.24592837 -1064.74504714 530.78145814 2.00599518 35.000007912926 35.000007912926 70.000015825851 -35.080337022177 -3.124444012928 -38.204781035106 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 -530.5849 -530.5679 -530.1854 -529.9732 -529.9077 -529.6500 -529.5599 -30.8087 -30.4628 -30.1931 -30.0008 -29.8755 -29.5816 -29.2960 -16.7622 -16.5704 -16.1635 -15.9074 -15.8726 -15.4106 -15.3987 -13.4873 -13.1548 -12.3902 -12.0245 -12.0018 -11.5691 -11.1267 -10.4854 -10.3871 -10.0554 -9.8468 -9.7895 -9.4941 -9.3022 2.5222 3.5969 3.9875 4.3118 4.6105 5.5512 6.3231 7.5202 7.7950 8.3659 8.8521 9.0947 9.8319 10.3129 22.1818 22.5501 22.6395 23.5322 23.8483 24.1133 24.6495 24.8174 25.2493 25.7744 26.1247 26.5427 26.6436 27.2076 27.4358 27.8267 27.9524 28.4947 29.1193 29.4846 29.9356 30.9475 31.4237 31.4763 32.3451 32.7017 32.8060 33.2231 33.6178 34.1385 34.5382 36.0223 36.4398 37.4950 38.2145 46.8254 47.4775 48.0597 48.2212 48.3521 48.4075 48.4479 48.5197 48.6627 48.7145 48.7484 48.9084 49.0699 49.1641 49.2588 49.3929 49.4329 49.5742 49.9065 50.3631 51.1516 51.6452 52.3745 53.2716 54.0596 54.1351 54.8871 55.0256 66.7911 67.7337 68.5780 68.8937 69.5329 69.8451 70.3690 73.4621 73.9262 74.4740 74.7799 75.3428 76.5077 77.4228 687.1857 688.4003 691.7251 692.2541 694.9885 695.4718 696.2258 -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 -0.854769 0.443334 0.417123 0.418370 -0.890090 0.427178 -0.875227 0.437628 0.470435 0.426147 -0.883271 0.464914 -0.880593 0.421995 0.466670 -0.881463 0.426251 0.463644 -0.894974 0.427652 0.449048 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 8.8548 0.5567 0.5829 0.5816 8.8901 0.5728 8.8752 0.5624 0.5296 0.5739 8.8833 0.5351 8.8806 0.5780 0.5333 8.8815 0.5737 0.5364 8.8950 0.5723 0.5510 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 -0.8548 0.4433 0.4171 0.4184 -0.8901 0.4272 -0.8752 0.4376 0.4704 0.4261 -0.8833 0.4649 -0.8806 0.4220 0.4667 -0.8815 0.4263 0.4636 -0.8950 0.4277 0.4490 1.6639 0.8207 0.8061 0.8057 1.6589 0.7990 1.6628 0.8290 0.8053 0.8240 1.6480 0.8106 1.6570 0.8020 0.8090 1.6642 0.8007 0.8075 1.6495 0.8272 0.8253 1.6639 0.8207 0.8061 0.8057 1.6589 0.7990 1.6628 0.8290 0.8053 0.8240 1.6480 0.8106 1.6570 0.8020 0.8090 1.6642 0.8007 0.8075 1.6495 0.8272 0.8253 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7081 0.8073 0.1219 0.1106 0.8041 0.7963 0.6081 0.1541 0.7085 0.7589 0.1546 0.1947 0.6280 0.1829 0.1818 0.8023 0.6260 0.7974 0.6468 0.7477 0.6728 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007174357 -533.914390457043 0.56631 -0.02442 0.54189 -1.30427 0.06718 -1.23708 1.24168 -0.13565 1.10603 1.74566 4.43711 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:-3.0258,1.0048,1.0566;-2.3111,.5529,1.536;-2.9387,1.9299,1.2932;3.5104,.8961,-.1272;-.3735,-1.8573,-.1811;-.7149,-2.7527,-.1974;-1.5219,.7266,-1.3286;-2.2137,.8499,-.655;.574,-1.9018,-.4931;-1.2783,-.203,-1.2488;2.8135,.6311,-.7284;1.9963,1.1164,-.4387;2.1118,-1.8819,-.9776;2.2102,-2.0465,-1.9172;2.4482,-.9554,-.8435;-.6728,-.2489,1.9377;-.4352,-.6744,2.7626;-.5593,-.9192,1.2244;.5772,1.7493,.1242;.3295,1.2637,.9212;-.1343,1.5171,-.5117; 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 384.9989710588 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 2.925e-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 0.018 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-3.0258,1.0048,1.0566;-2.3111,.5529,1.536;-2.9387,1.9299,1.2932;3.5104,.8961,-.1272;-.3735,-1.8573,-.1811;-.7149,-2.7527,-.1974;-1.5219,.7266,-1.3286;-2.2137,.8499,-.655;.574,-1.9018,-.4931;-1.2783,-.203,-1.2488;2.8135,.6311,-.7284;1.9963,1.1164,-.4387;2.1118,-1.8819,-.9776;2.2102,-2.0465,-1.9172;2.4482,-.9554,-.8435;-.6728,-.2489,1.9377;-.4352,-.6744,2.7626;-.5593,-.9192,1.2244;.5772,1.7493,.1242;.3295,1.2637,.9212;-.1343,1.5171,-.5117; -533.96360286 384.99897106 -918.96257391 -1503.20877935 584.24620543 -1064.74480555 530.78120270 2.00599569 35.000009578414 35.000009578414 70.000019156829 -35.080316506282 -3.124447781101 -38.204764287383 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 -530.5882 -530.5696 -530.1795 -529.9745 -529.9063 -529.6430 -529.5573 -30.8076 -30.4612 -30.1921 -30.0020 -29.8720 -29.5793 -29.2912 -16.7593 -16.5713 -16.1619 -15.9086 -15.8715 -15.4074 -15.3950 -13.4848 -13.1514 -12.3890 -12.0271 -11.9991 -11.5681 -11.1240 -10.4877 -10.3873 -10.0501 -9.8449 -9.7904 -9.4886 -9.2982 2.5228 3.5979 3.9902 4.3100 4.6141 5.5546 6.3269 7.5147 7.7961 8.3679 8.8461 9.0992 9.8310 10.3115 22.1810 22.5559 22.6368 23.5318 23.8517 24.1198 24.6543 24.8132 25.2516 25.7725 26.1204 26.5435 26.6450 27.2075 27.4401 27.8318 27.9555 28.4990 29.1200 29.4902 29.9404 30.9438 31.4235 31.4766 32.3489 32.6972 32.8053 33.2253 33.6158 34.1347 34.5370 36.0268 36.4295 37.4883 38.2173 46.8265 47.4814 48.0622 48.2243 48.3533 48.4100 48.4478 48.5197 48.6647 48.7151 48.7493 48.9096 49.0697 49.1672 49.2580 49.3922 49.4288 49.5717 49.9072 50.3594 51.1538 51.6487 52.3834 53.2745 54.0612 54.1347 54.8846 55.0184 66.7806 67.7311 68.5770 68.8922 69.5439 69.8399 70.3656 73.4707 73.9182 74.4608 74.7869 75.3533 76.5029 77.4049 687.1858 688.4018 691.7222 692.2437 694.9826 695.4720 696.2288 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 -0.854857 0.443317 0.417216 0.418398 -0.890004 0.427023 -0.875342 0.437779 0.470482 0.426197 -0.883182 0.464758 -0.880713 0.422070 0.466607 -0.881305 0.426186 0.463526 -0.895018 0.427683 0.449178 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 8.8549 0.5567 0.5828 0.5816 8.8900 0.5730 8.8753 0.5622 0.5295 0.5738 8.8832 0.5352 8.8807 0.5779 0.5334 8.8813 0.5738 0.5365 8.8950 0.5723 0.5508 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 -0.8549 0.4433 0.4172 0.4184 -0.8900 0.4270 -0.8753 0.4378 0.4705 0.4262 -0.8832 0.4648 -0.8807 0.4221 0.4666 -0.8813 0.4262 0.4635 -0.8950 0.4277 0.4492 1.6638 0.8207 0.8060 0.8056 1.6590 0.7991 1.6628 0.8289 0.8053 0.8239 1.6482 0.8108 1.6568 0.8020 0.8091 1.6643 0.8007 0.8076 1.6496 0.8272 0.8251 1.6638 0.8207 0.8060 0.8056 1.6590 0.7991 1.6628 0.8289 0.8053 0.8239 1.6482 0.8108 1.6568 0.8020 0.8091 1.6643 0.8007 0.8076 1.6496 0.8272 0.8251 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7082 0.8072 0.1218 0.1106 0.8041 0.7965 0.6082 0.1541 0.7084 0.7589 0.1545 0.1946 0.6280 0.1830 0.1820 0.8023 0.6260 0.7974 0.6469 0.7477 0.6727 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007173317 -533.914390878080 0.55442 -0.02350 0.53092 -1.31019 0.06923 -1.24096 1.24771 -0.13626 1.11145 1.74848 4.44427 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:-3.0258,1.0048,1.0566;-2.3111,.5529,1.536;-2.9387,1.9299,1.2932;3.5104,.8961,-.1272;-.3735,-1.8573,-.1811;-.7149,-2.7527,-.1974;-1.5219,.7266,-1.3286;-2.2137,.8499,-.655;.574,-1.9018,-.4931;-1.2783,-.203,-1.2488;2.8135,.6311,-.7284;1.9963,1.1164,-.4387;2.1118,-1.8819,-.9776;2.2102,-2.0465,-1.9172;2.4482,-.9554,-.8435;-.6728,-.2489,1.9377;-.4352,-.6744,2.7626;-.5593,-.9192,1.2244;.5772,1.7493,.1242;.3295,1.2637,.9212;-.1343,1.5171,-.5117; 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 384.9989710588 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 2.925e-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:-3.0258,1.0048,1.0566;-2.3111,.5529,1.536;-2.9387,1.9299,1.2932;3.5104,.8961,-.1272;-.3735,-1.8573,-.1811;-.7149,-2.7527,-.1974;-1.5219,.7266,-1.3286;-2.2137,.8499,-.655;.574,-1.9018,-.4931;-1.2783,-.203,-1.2488;2.8135,.6311,-.7284;1.9963,1.1164,-.4387;2.1118,-1.8819,-.9776;2.2102,-2.0465,-1.9172;2.4482,-.9554,-.8435;-.6728,-.2489,1.9377;-.4352,-.6744,2.7626;-.5593,-.9192,1.2244;.5772,1.7493,.1242;.3295,1.2637,.9212;-.1343,1.5171,-.5117; -533.96360302 384.99897106 -918.96257408 -1503.20868515 584.24611107 -1064.74481395 530.78121093 2.00599568 35.000009577726 35.000009577726 70.000019155453 -35.080316781763 -3.124447796806 -38.204764578569 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 -530.5864 -530.5685 -530.1794 -529.9762 -529.9081 -529.6423 -529.5569 -30.8072 -30.4609 -30.1923 -30.0022 -29.8718 -29.5794 -29.2910 -16.7588 -16.5710 -16.1619 -15.9089 -15.8719 -15.4070 -15.3947 -13.4844 -13.1513 -12.3889 -12.0271 -11.9989 -11.5682 -11.1240 -10.4871 -10.3868 -10.0500 -9.8454 -9.7907 -9.4884 -9.2981 2.5229 3.5980 3.9900 4.3100 4.6141 5.5547 6.3271 7.5149 7.7962 8.3680 8.8463 9.0995 9.8311 10.3115 22.1812 22.5560 22.6369 23.5321 23.8517 24.1198 24.6543 24.8132 25.2516 25.7725 26.1201 26.5437 26.6450 27.2075 27.4402 27.8320 27.9555 28.4990 29.1202 29.4904 29.9406 30.9438 31.4237 31.4767 32.3489 32.6972 32.8056 33.2254 33.6156 34.1345 34.5374 36.0268 36.4297 37.4885 38.2175 46.8267 47.4816 48.0624 48.2248 48.3536 48.4100 48.4479 48.5198 48.6648 48.7151 48.7492 48.9095 49.0694 49.1674 49.2581 49.3924 49.4289 49.5717 49.9070 50.3595 51.1539 51.6489 52.3835 53.2746 54.0612 54.1350 54.8848 55.0185 66.7808 67.7309 68.5772 68.8923 69.5438 69.8400 70.3658 73.4706 73.9184 74.4610 74.7872 75.3532 76.5029 77.4049 687.1862 688.4015 691.7219 692.2441 694.9827 695.4724 696.2287 -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 -0.854883 0.443325 0.417228 0.418409 -0.889988 0.427015 -0.875340 0.437780 0.470478 0.426195 -0.883205 0.464762 -0.880713 0.422071 0.466609 -0.881280 0.426174 0.463518 -0.895013 0.427680 0.449177 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 8.8549 0.5567 0.5828 0.5816 8.8900 0.5730 8.8753 0.5622 0.5295 0.5738 8.8832 0.5352 8.8807 0.5779 0.5334 8.8813 0.5738 0.5365 8.8950 0.5723 0.5508 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 -0.8549 0.4433 0.4172 0.4184 -0.8900 0.4270 -0.8753 0.4378 0.4705 0.4262 -0.8832 0.4648 -0.8807 0.4221 0.4666 -0.8813 0.4262 0.4635 -0.8950 0.4277 0.4492 1.6638 0.8207 0.8060 0.8056 1.6590 0.7991 1.6628 0.8289 0.8053 0.8239 1.6481 0.8108 1.6568 0.8020 0.8091 1.6644 0.8007 0.8076 1.6496 0.8272 0.8251 1.6638 0.8207 0.8060 0.8056 1.6590 0.7991 1.6628 0.8289 0.8053 0.8239 1.6481 0.8108 1.6568 0.8020 0.8091 1.6644 0.8007 0.8076 1.6496 0.8272 0.8251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7081 0.8072 0.1218 0.1106 0.8041 0.7965 0.6082 0.1541 0.7084 0.7589 0.1545 0.1946 0.6280 0.1830 0.1820 0.8023 0.6260 0.7974 0.6469 0.7477 0.6727 0 1 0 2 0 7 1 15 3 10 4 5 4 8 4 17 6 7 6 9 6 20 8 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007173317 -533.914391044087 0.55442 -0.02343 0.53099 -1.31019 0.06931 -1.24087 1.24771 -0.13628 1.11143 1.74843 4.44415