Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.559,1.4696,-1.3177;1.5697,1.6654,.8078;2.148,.908,1.1131;1.2551,-2.4573,1.326;.7492,-2.3073,.5148;1.135,1.9955,1.5982;.5958,-2.3708,2.0184;-.1051,.7629,-.7847;.5916,1.1603,-.1162;-1.5255,2.4602,-2.2087;-2.3819,2.0876,-1.9745;-1.4172,2.2852,-3.1469;2.9215,-.3875,1.636;3.7506,-.597,1.2035;2.3471,-1.1839,1.5363;-1.0451,-.3364,-.2605;-.5384,-1.5525,-.712;-1.0361,-.2852,1.1193;-2.295,-.0877,-.79; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.6641140200 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 2.089e-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 0.008 sec Total time needed 0.015 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.559,1.4696,-1.3177;1.5697,1.6654,.8078;2.148,.908,1.1131;1.2551,-2.4573,1.326;.7492,-2.3073,.5148;1.135,1.9955,1.5982;.5958,-2.3708,2.0184;-.1051,.7629,-.7847;.5916,1.1603,-.1162;-1.5255,2.4602,-2.2087;-2.3819,2.0876,-1.9745;-1.4172,2.2852,-3.1469;2.9215,-.3875,1.636;3.7506,-.597,1.2035;2.3471,-1.1839,1.5363;-1.0451,-.3364,-.2605;-.5384,-1.5525,-.712;-1.0361,-.2852,1.1193;-2.295,-.0877,-.79; -705.39991252 553.66411402 -1259.06402654 -2081.78187500 822.71784846 -1406.60109617 701.20118365 2.00598791 40.999993904425 40.999993904425 81.999987808849 -44.222496565307 -3.738024963288 -47.960521528595 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4848 -681.4208 -681.3646 -531.6544 -531.3818 -530.8543 -530.5976 -530.4583 -192.1577 -35.4949 -34.2196 -34.1606 -31.8766 -31.4478 -30.8887 -30.6208 -30.1837 -17.8710 -17.6085 -17.3713 -16.7911 -16.4732 -16.3325 -15.8071 -15.1166 -14.8976 -13.8085 -13.5079 -13.1242 -12.8435 -12.5039 -12.3150 -11.9904 -11.9346 -11.6369 -11.3363 -11.2961 -11.0940 -10.6733 -10.4049 -10.2662 2.5518 3.0152 3.9172 4.3775 4.8815 5.8659 6.6744 7.3818 7.6745 8.0876 8.5004 9.2368 10.1252 10.4433 10.9700 13.2058 14.4459 15.2954 21.7568 21.9624 22.7339 23.0267 23.4864 24.0026 24.8194 25.1430 25.4960 25.7201 26.1100 26.8375 27.3262 27.7837 28.4031 29.4439 29.8506 29.9852 30.8459 31.3517 31.5112 31.9298 32.2884 32.6650 32.7594 32.9411 33.4205 33.7532 34.1418 34.4277 34.6940 35.1430 35.4676 36.3467 36.5951 36.8305 37.0973 37.7484 38.1055 39.3036 40.3463 41.6563 45.3889 45.5371 45.6664 46.9561 47.2203 47.4527 47.5882 47.7337 47.8329 48.0820 48.2700 48.4545 48.5182 49.0633 49.0962 49.2178 49.5128 49.7331 50.2841 51.1626 52.1791 52.6477 52.9095 53.8442 54.8082 56.5287 58.9616 63.8925 66.0471 66.6301 66.9767 68.6145 69.0929 69.9483 70.4395 72.1385 73.4767 74.6050 74.9819 76.6437 80.0789 81.6162 88.7059 89.0109 89.2550 270.0865 687.5649 688.7206 692.3416 695.5468 697.7835 890.5487 891.5129 899.5860 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504692 -0.874538 0.478898 -0.850585 0.470539 0.438919 0.439004 -0.818650 0.521377 -0.815647 0.456075 0.443497 -0.877472 0.428629 0.465086 0.737565 -0.383562 -0.383901 -0.379927 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4953 8.8745 0.5211 8.8506 0.5295 0.5611 0.5610 8.8187 0.4786 8.8156 0.5439 0.5565 8.8775 0.5714 0.5349 4.2624 9.3836 9.3839 9.3799 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 5.0000 9.0000 9.0000 9.0000 0.5047 -0.8745 0.4789 -0.8506 0.4705 0.4389 0.4390 -0.8187 0.5214 -0.8156 0.4561 0.4435 -0.8775 0.4286 0.4651 0.7376 -0.3836 -0.3839 -0.3799 0.7674 1.6887 0.7967 1.7044 0.7900 0.7896 0.7912 1.8123 0.7489 1.7391 0.7824 0.7844 1.6619 0.7975 0.8084 3.6134 1.0341 1.0233 1.0294 0.7674 1.6887 0.7967 1.7044 0.7900 0.7896 0.7912 1.8123 0.7489 1.7391 0.7824 0.7844 1.6619 0.7975 0.8084 3.6134 1.0341 1.0233 1.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5928 0.1702 0.6040 0.7867 0.2510 0.1906 0.7071 0.7864 0.1651 0.4906 0.6776 0.7616 0.7844 0.7966 0.6425 0.9183 0.9741 0.9733 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006527818 -705.340846746141 11.41321 -10.99706 0.41616 5.45409 -4.44757 1.00652 1.76198 -2.34026 -0.57827 1.23316 3.13443 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.5585,1.4708,-1.3167;1.5697,1.6654,.8086;2.1491,.9076,1.1127;1.2548,-2.4569,1.3247;.749,-2.3079,.5137;1.1358,1.995,1.5998;.5949,-2.3729,2.0182;-.1066,.7641,-.7824;.5888,1.1613,-.1128;-1.525,2.4588,-2.2111;-2.3837,2.0907,-1.9777;-1.4159,2.2813,-3.1486;2.9239,-.3877,1.6357;3.7528,-.5968,1.2021;2.3487,-1.1839,1.5361;-1.0462,-.3356,-.2596;-.5369,-1.5506,-.7108;-1.0385,-.2857,1.12;-2.2958,-.0879,-.79; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.6323203742 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 2.087e-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 0.015 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.5585,1.4708,-1.3167;1.5697,1.6654,.8086;2.1491,.9076,1.1127;1.2548,-2.4569,1.3247;.749,-2.3079,.5137;1.1358,1.995,1.5998;.5949,-2.3729,2.0182;-.1066,.7641,-.7824;.5888,1.1613,-.1128;-1.525,2.4588,-2.2111;-2.3837,2.0907,-1.9777;-1.4159,2.2813,-3.1486;2.9239,-.3877,1.6357;3.7528,-.5968,1.2021;2.3487,-1.1839,1.5361;-1.0462,-.3356,-.2596;-.5369,-1.5506,-.7108;-1.0385,-.2857,1.12;-2.2958,-.0879,-.79; -705.39991405 553.63232037 -1259.03223442 -2081.72761726 822.69538284 -1406.59988581 701.19997176 2.00598965 40.999992760216 40.999992760216 81.999985520432 -44.222315018984 -3.738008433028 -47.960323452013 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4798 -681.4161 -681.3608 -531.6528 -531.3787 -530.8533 -530.5974 -530.4611 -192.1514 -35.4926 -34.2168 -34.1571 -31.8754 -31.4467 -30.8832 -30.6140 -30.1796 -17.8690 -17.6091 -17.3723 -16.7860 -16.4712 -16.3296 -15.8051 -15.1140 -14.8947 -13.8062 -13.5053 -13.1196 -12.8398 -12.5005 -12.3114 -11.9869 -11.9308 -11.6327 -11.3346 -11.2915 -11.0904 -10.6720 -10.4033 -10.2641 2.5520 3.0138 3.9145 4.3750 4.8803 5.8707 6.6761 7.3809 7.6784 8.0836 8.4994 9.2304 10.1256 10.4483 10.9757 13.2130 14.4487 15.3034 21.7630 21.9687 22.7324 23.0289 23.4895 24.0005 24.8164 25.1445 25.4915 25.7222 26.1089 26.8324 27.3217 27.7842 28.4054 29.4447 29.8562 29.9889 30.8476 31.3508 31.5056 31.9295 32.2865 32.6614 32.7611 32.9403 33.4242 33.7469 34.1475 34.4273 34.6940 35.1477 35.4712 36.3438 36.5888 36.8352 37.1084 37.7493 38.1139 39.3036 40.3423 41.6557 45.3960 45.5459 45.6759 46.9579 47.2238 47.4544 47.5836 47.7395 47.8344 48.0841 48.2740 48.4540 48.5190 49.0674 49.1035 49.2256 49.5233 49.7351 50.2957 51.1682 52.1812 52.6497 52.9133 53.8403 54.8065 56.5422 58.9778 63.8919 66.0466 66.6310 66.9761 68.6087 69.0783 69.9531 70.4524 72.1383 73.4836 74.6045 74.9695 76.6095 80.0865 81.6280 88.7098 89.0198 89.2732 270.1050 687.5574 688.7119 692.3298 695.5311 697.7885 890.5600 891.5192 899.5954 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504767 -0.874513 0.478835 -0.850733 0.470609 0.438867 0.438942 -0.818398 0.521363 -0.815639 0.456035 0.443508 -0.877402 0.428655 0.465139 0.737048 -0.383457 -0.383799 -0.379830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4952 8.8745 0.5212 8.8507 0.5294 0.5611 0.5611 8.8184 0.4786 8.8156 0.5440 0.5565 8.8774 0.5713 0.5349 4.2630 9.3835 9.3838 9.3798 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 5.0000 9.0000 9.0000 9.0000 0.5048 -0.8745 0.4788 -0.8507 0.4706 0.4389 0.4389 -0.8184 0.5214 -0.8156 0.4560 0.4435 -0.8774 0.4287 0.4651 0.7370 -0.3835 -0.3838 -0.3798 0.7673 1.6887 0.7968 1.7041 0.7900 0.7896 0.7913 1.8124 0.7489 1.7390 0.7823 0.7844 1.6621 0.7975 0.8083 3.6140 1.0342 1.0234 1.0295 0.7673 1.6887 0.7968 1.7041 0.7900 0.7896 0.7913 1.8124 0.7489 1.7390 0.7823 0.7844 1.6621 0.7975 0.8083 3.6140 1.0342 1.0234 1.0295 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5930 0.1699 0.6040 0.7868 0.2510 0.1907 0.7070 0.7865 0.1649 0.4906 0.6778 0.7618 0.7844 0.7966 0.6426 0.9183 0.9742 0.9736 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006525452 -705.340858958286 11.41814 -11.00292 0.41522 5.44975 -4.44350 1.00625 1.75621 -2.33550 -0.57929 1.23309 3.13428 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.56,1.4722,-1.3154;1.5686,1.6646,.8111;2.1491,.9071,1.1139;1.2551,-2.4572,1.3233;.7494,-2.3058,.5127;1.1355,1.9934,1.6032;.5957,-2.3741,2.0175;-.1088,.7655,-.7805;.5882,1.1622,-.1125;-1.5239,2.4587,-2.215;-2.3833,2.0927,-1.9809;-1.4139,2.2766,-3.1515;2.9256,-.3883,1.6348;3.7544,-.5961,1.2004;2.3504,-1.1844,1.5345;-1.0475,-.3349,-.258;-.5374,-1.5494,-.7094;-1.0396,-.2856,1.1216;-2.2972,-.0879,-.7879; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.5753273337 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 2.087e-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 0.015 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.56,1.4722,-1.3154;1.5686,1.6646,.8111;2.1491,.9071,1.1139;1.2551,-2.4572,1.3233;.7494,-2.3058,.5127;1.1355,1.9934,1.6032;.5957,-2.3741,2.0175;-.1088,.7655,-.7805;.5882,1.1622,-.1125;-1.5239,2.4587,-2.215;-2.3833,2.0927,-1.9809;-1.4139,2.2766,-3.1515;2.9256,-.3883,1.6348;3.7544,-.5961,1.2004;2.3504,-1.1844,1.5345;-1.0475,-.3349,-.258;-.5374,-1.5494,-.7094;-1.0396,-.2856,1.1216;-2.2972,-.0879,-.7879; -705.39989277 553.57532733 -1258.97522011 -2081.61351919 822.63829908 -1406.59936362 701.19947084 2.00599034 40.999993516073 40.999993516073 81.999987032146 -44.222296225898 -3.737991600309 -47.960287826206 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4804 -681.4151 -681.3589 -531.6545 -531.3810 -530.8514 -530.5947 -530.4616 -192.1507 -35.4930 -34.2168 -34.1563 -31.8768 -31.4476 -30.8822 -30.6116 -30.1791 -17.8712 -17.6127 -17.3739 -16.7842 -16.4711 -16.3300 -15.8058 -15.1144 -14.8944 -13.8055 -13.5050 -13.1183 -12.8388 -12.5003 -12.3096 -11.9873 -11.9309 -11.6316 -11.3361 -11.2905 -11.0905 -10.6711 -10.4020 -10.2639 2.5500 3.0132 3.9154 4.3741 4.8778 5.8708 6.6767 7.3802 7.6777 8.0815 8.5014 9.2261 10.1261 10.4447 10.9789 13.2123 14.4509 15.3055 21.7606 21.9710 22.7301 23.0300 23.4913 23.9992 24.8167 25.1427 25.4898 25.7224 26.1089 26.8328 27.3203 27.7852 28.4046 29.4431 29.8570 29.9928 30.8458 31.3569 31.5062 31.9269 32.2797 32.6601 32.7615 32.9407 33.4254 33.7434 34.1505 34.4256 34.6904 35.1474 35.4687 36.3408 36.5796 36.8347 37.1071 37.7507 38.1164 39.3106 40.3423 41.6511 45.4006 45.5500 45.6808 46.9561 47.2216 47.4562 47.5803 47.7417 47.8372 48.0836 48.2754 48.4536 48.5195 49.0676 49.1063 49.2305 49.5222 49.7389 50.2968 51.1709 52.1868 52.6538 52.9117 53.8362 54.8060 56.5435 58.9834 63.8880 66.0410 66.6300 66.9802 68.6046 69.0771 69.9545 70.4500 72.1274 73.4948 74.6050 74.9608 76.5986 80.0824 81.6306 88.7110 89.0236 89.2779 270.1105 687.5576 688.7108 692.3241 695.5254 697.7750 890.5627 891.5223 899.5972 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504773 -0.874602 0.478790 -0.850820 0.470623 0.438894 0.438913 -0.818369 0.521418 -0.815563 0.455980 0.443543 -0.877340 0.428658 0.465089 0.736886 -0.383450 -0.383709 -0.379713 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4952 8.8746 0.5212 8.8508 0.5294 0.5611 0.5611 8.8184 0.4786 8.8156 0.5440 0.5565 8.8773 0.5713 0.5349 4.2631 9.3835 9.3837 9.3797 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 5.0000 9.0000 9.0000 9.0000 0.5048 -0.8746 0.4788 -0.8508 0.4706 0.4389 0.4389 -0.8184 0.5214 -0.8156 0.4560 0.4435 -0.8773 0.4287 0.4651 0.7369 -0.3835 -0.3837 -0.3797 0.7673 1.6886 0.7968 1.7040 0.7900 0.7896 0.7913 1.8125 0.7488 1.7391 0.7823 0.7844 1.6621 0.7975 0.8084 3.6142 1.0342 1.0234 1.0296 0.7673 1.6886 0.7968 1.7040 0.7900 0.7896 0.7913 1.8125 0.7488 1.7391 0.7823 0.7844 1.6621 0.7975 0.8084 3.6142 1.0342 1.0234 1.0296 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5930 0.1698 0.6040 0.7867 0.2507 0.1907 0.7068 0.7865 0.1649 0.4908 0.6777 0.7620 0.7844 0.7966 0.6427 0.9181 0.9744 0.9739 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006523821 -705.340860104203 11.42894 -11.01069 0.41825 5.44551 -4.43893 1.00658 1.74282 -2.32486 -0.58204 1.23568 3.14085 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.56,1.4722,-1.3154;1.5686,1.6646,.8111;2.1491,.9071,1.1139;1.2551,-2.4572,1.3233;.7494,-2.3058,.5127;1.1355,1.9934,1.6032;.5957,-2.3741,2.0175;-.1088,.7655,-.7805;.5882,1.1622,-.1125;-1.5239,2.4587,-2.215;-2.3833,2.0927,-1.9809;-1.4139,2.2766,-3.1515;2.9256,-.3883,1.6348;3.7544,-.5961,1.2004;2.3504,-1.1844,1.5345;-1.0475,-.3349,-.258;-.5374,-1.5494,-.7094;-1.0396,-.2856,1.1216;-2.2972,-.0879,-.7879; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 553.5753273337 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 2.087e-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 0.008 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.56,1.4722,-1.3154;1.5686,1.6646,.8111;2.1491,.9071,1.1139;1.2551,-2.4572,1.3233;.7494,-2.3058,.5127;1.1355,1.9934,1.6032;.5957,-2.3741,2.0175;-.1088,.7655,-.7805;.5882,1.1622,-.1125;-1.5239,2.4587,-2.215;-2.3833,2.0927,-1.9809;-1.4139,2.2766,-3.1515;2.9256,-.3883,1.6348;3.7544,-.5961,1.2004;2.3504,-1.1844,1.5345;-1.0475,-.3349,-.258;-.5374,-1.5494,-.7094;-1.0396,-.2856,1.1216;-2.2972,-.0879,-.7879; -705.39989452 553.57532733 -1258.97522185 -2081.61363979 822.63841794 -1406.59947050 701.19957598 2.00599019 40.999993515956 40.999993515956 81.999987031912 -44.222299341468 -3.737991615779 -47.960290957247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4812 -681.4145 -681.3586 -531.6549 -531.3829 -530.8512 -530.5941 -530.4614 -192.1505 -35.4929 -34.2168 -34.1563 -31.8771 -31.4479 -30.8822 -30.6115 -30.1790 -17.8716 -17.6129 -17.3740 -16.7842 -16.4710 -16.3298 -15.8059 -15.1145 -14.8944 -13.8055 -13.5051 -13.1182 -12.8389 -12.5004 -12.3096 -11.9874 -11.9309 -11.6315 -11.3363 -11.2904 -11.0908 -10.6712 -10.4019 -10.2638 2.5500 3.0133 3.9156 4.3741 4.8777 5.8708 6.6766 7.3802 7.6777 8.0815 8.5014 9.2261 10.1259 10.4446 10.9788 13.2123 14.4510 15.3056 21.7604 21.9710 22.7300 23.0300 23.4913 23.9992 24.8167 25.1426 25.4898 25.7223 26.1089 26.8329 27.3204 27.7852 28.4046 29.4430 29.8569 29.9928 30.8457 31.3569 31.5062 31.9269 32.2797 32.6601 32.7615 32.9407 33.4254 33.7434 34.1504 34.4256 34.6904 35.1473 35.4688 36.3409 36.5795 36.8348 37.1072 37.7508 38.1164 39.3103 40.3421 41.6510 45.4006 45.5499 45.6807 46.9560 47.2216 47.4563 47.5801 47.7417 47.8373 48.0836 48.2755 48.4537 48.5195 49.0676 49.1063 49.2304 49.5220 49.7389 50.2965 51.1708 52.1865 52.6538 52.9117 53.8362 54.8060 56.5434 58.9832 63.8879 66.0410 66.6301 66.9802 68.6047 69.0772 69.9546 70.4501 72.1273 73.4950 74.6048 74.9607 76.5986 80.0821 81.6304 88.7111 89.0237 89.2778 270.1107 687.5574 688.7108 692.3242 695.5254 697.7739 890.5624 891.5227 899.5972 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.504781 -0.874599 0.478789 -0.850811 0.470620 0.438894 0.438910 -0.818397 0.521424 -0.815567 0.455981 0.443545 -0.877338 0.428657 0.465087 0.736897 -0.383459 -0.383706 -0.379709 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4952 8.8746 0.5212 8.8508 0.5294 0.5611 0.5611 8.8184 0.4786 8.8156 0.5440 0.5565 8.8773 0.5713 0.5349 4.2631 9.3835 9.3837 9.3797 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 5.0000 9.0000 9.0000 9.0000 0.5048 -0.8746 0.4788 -0.8508 0.4706 0.4389 0.4389 -0.8184 0.5214 -0.8156 0.4560 0.4435 -0.8773 0.4287 0.4651 0.7369 -0.3835 -0.3837 -0.3797 0.7673 1.6886 0.7968 1.7040 0.7900 0.7896 0.7913 1.8125 0.7488 1.7391 0.7823 0.7844 1.6621 0.7975 0.8084 3.6142 1.0342 1.0234 1.0296 0.7673 1.6886 0.7968 1.7040 0.7900 0.7896 0.7913 1.8125 0.7488 1.7391 0.7823 0.7844 1.6621 0.7975 0.8084 3.6142 1.0342 1.0234 1.0296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5930 0.1698 0.6040 0.7867 0.2507 0.1907 0.7068 0.7865 0.1649 0.4908 0.6776 0.7620 0.7844 0.7966 0.6427 0.9181 0.9744 0.9739 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 14 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006523821 -705.340861849537 11.42894 -11.01073 0.41820 5.44551 -4.43892 1.00660 1.74282 -2.32482 -0.58200 1.23566 3.14080