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:-.7098,1.1752,-.8032;1.7038,1.8208,1.0228;2.5226,1.2788,.9363;-3.3251,-.2978,.3708;-2.5844,-.5853,.9189;1.3417,1.5922,1.8802;-3.3407,-.9434,-.3421;.176,.6883,-.6888;.7705,1.2014,-.0451;-2.1201,1.7904,-.8326;-2.252,2.6083,-.3475;-2.6914,1.1079,-.4082;3.6358,-.0137,.6331;3.0721,-.6022,.1158;3.9391,-.5356,1.3778;.0406,-.8051,-.3514;-.8705,-1.3281,-1.2307;1.3035,-1.3552,-.4877;-.4007,-.9276,.9671; 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 560.1553802370 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 2.072e-02 Time for diagonalization 0.008 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 0.017 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:-.7098,1.1752,-.8032;1.7038,1.8208,1.0228;2.5226,1.2788,.9363;-3.3251,-.2978,.3708;-2.5844,-.5853,.9189;1.3417,1.5922,1.8802;-3.3407,-.9434,-.3421;.176,.6883,-.6888;.7705,1.2014,-.0451;-2.1201,1.7904,-.8326;-2.252,2.6083,-.3475;-2.6914,1.1079,-.4082;3.6358,-.0137,.6331;3.0721,-.6022,.1158;3.9391,-.5356,1.3778;.0406,-.8051,-.3514;-.8705,-1.3281,-1.2307;1.3035,-1.3552,-.4877;-.4007,-.9276,.9671; -705.40094772 560.15538024 -1265.55632796 -2094.31426418 828.75793622 -1406.59979692 701.19884920 2.00599273 40.999972730315 40.999972730315 81.999945460629 -44.218414412311 -3.736565736331 -47.954980148642 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 -681.7037 -681.6961 -681.4688 -531.5140 -531.1060 -531.0195 -531.0192 -530.9819 -192.3092 -35.6991 -34.4388 -34.3400 -31.8647 -31.2664 -31.1174 -30.8270 -30.6588 -17.8754 -17.7186 -17.1065 -16.9025 -16.7398 -16.6697 -15.9755 -15.3297 -15.0559 -13.7686 -13.4611 -13.2194 -12.8708 -12.6568 -12.6153 -12.5498 -12.0310 -11.8919 -11.5095 -11.4746 -10.9223 -10.8344 -10.6587 -10.6156 2.5153 2.9509 3.8386 3.9501 5.4671 5.6141 6.4930 7.4382 7.6465 8.0415 8.1205 8.9058 9.5409 10.1742 10.9194 13.1489 14.0486 15.1576 21.6420 22.0619 22.6284 23.1592 23.3773 24.1015 24.7161 25.2680 25.4167 26.0948 26.3661 26.5822 26.9849 27.5905 28.3539 29.5570 29.8238 30.1545 30.6154 30.7276 30.9626 31.3995 31.9296 32.2284 33.0071 33.0834 33.4237 33.4801 33.6909 34.2107 34.6466 35.0325 35.6028 36.1506 36.6861 36.9290 37.2769 37.6764 39.7338 40.1171 40.4211 41.8250 45.1816 45.6812 45.8617 46.8056 47.1392 47.3778 47.5583 47.7186 47.7915 47.8519 48.0428 48.1649 48.3150 48.4295 48.6096 48.8254 48.9420 49.1527 49.5746 51.8449 52.0980 52.6481 52.7391 53.7362 55.6212 57.2496 58.9832 64.9464 65.6812 67.0782 67.5146 67.6565 68.3614 69.1963 69.8382 72.2216 72.5095 73.6720 73.8962 74.9819 78.6797 81.8722 88.5065 88.9371 89.5580 270.1927 687.2465 688.3906 692.2800 693.6932 697.5418 890.6550 891.8042 899.9975 -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 0.512960 -0.856351 0.468974 -0.832599 0.455693 0.432619 0.447305 -0.806235 0.505172 -0.863275 0.432734 0.465114 -0.843375 0.463115 0.431496 0.727052 -0.365689 -0.376295 -0.398415 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 0.4870 8.8564 0.5310 8.8326 0.5443 0.5674 0.5527 8.8062 0.4948 8.8633 0.5673 0.5349 8.8434 0.5369 0.5685 4.2729 9.3657 9.3763 9.3984 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 0.5130 -0.8564 0.4690 -0.8326 0.4557 0.4326 0.4473 -0.8062 0.5052 -0.8633 0.4327 0.4651 -0.8434 0.4631 0.4315 0.7271 -0.3657 -0.3763 -0.3984 0.7616 1.7053 0.8029 1.7234 0.7928 0.7949 0.7863 1.8323 0.7685 1.6881 0.7947 0.8064 1.6966 0.7922 0.7952 3.6265 1.0446 1.0393 1.0088 0.7616 1.7053 0.8029 1.7234 0.7928 0.7949 0.7863 1.8323 0.7685 1.6881 0.7947 0.8064 1.6966 0.7922 0.7952 3.6265 1.0446 1.0393 1.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5432 0.2128 0.6522 0.7912 0.2137 0.1505 0.7453 0.7770 0.1578 0.5490 0.6862 0.7921 0.6470 0.7224 0.7956 0.9946 0.9361 0.9238 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006820650 -705.340954713829 -0.08024 0.08939 0.00916 10.18943 -9.51097 0.67845 4.29965 -2.78685 1.51280 1.65800 4.21429 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:-.7112,1.1748,-.8024;1.7044,1.8192,1.0237;2.5231,1.2768,.9407;-3.3244,-.2966,.3711;-2.5854,-.5886,.9172;1.3454,1.603,1.888;-3.3437,-.9425,-.3414;.1753,.688,-.6886;.77,1.2003,-.0439;-2.121,1.7917,-.8328;-2.2564,2.61,-.3512;-2.6922,1.1097,-.4081;3.6324,-.0145,.6322;3.0696,-.602,.1119;3.9359,-.5396,1.3749;.0442,-.8057,-.3535;-.8676,-1.3343,-1.2304;1.3082,-1.3572,-.4891;-.3956,-.9233,.9675; 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 560.0095304205 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 2.086e-02 Time for diagonalization 0.007 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 0.016 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:-.7112,1.1748,-.8024;1.7044,1.8192,1.0237;2.5231,1.2768,.9407;-3.3244,-.2966,.3711;-2.5854,-.5886,.9172;1.3454,1.603,1.888;-3.3437,-.9425,-.3414;.1753,.688,-.6886;.77,1.2003,-.0439;-2.121,1.7917,-.8328;-2.2564,2.61,-.3512;-2.6922,1.1097,-.4081;3.6324,-.0145,.6322;3.0696,-.602,.1119;3.9359,-.5396,1.3749;.0442,-.8057,-.3535;-.8676,-1.3343,-1.2304;1.3082,-1.3572,-.4891;-.3956,-.9233,.9675; -705.40095137 560.00953042 -1265.41048179 -2094.04330826 828.63282647 -1406.58841113 701.18745976 2.00600908 40.999969234848 40.999969234848 81.999938469695 -44.217260667168 -3.736426582034 -47.953687249202 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 -681.7049 -681.6711 -681.4670 -531.5137 -531.0951 -531.0223 -531.0102 -530.9835 -192.3139 -35.6788 -34.4248 -34.3224 -31.8557 -31.2578 -31.1183 -30.8145 -30.6603 -17.8742 -17.7114 -17.0919 -16.9082 -16.7248 -16.6701 -15.9580 -15.3165 -15.0410 -13.7672 -13.4549 -13.2118 -12.8605 -12.6471 -12.6142 -12.5414 -12.0277 -11.8825 -11.4991 -11.4590 -10.9162 -10.8381 -10.6450 -10.6193 2.5205 2.9538 3.8342 3.9509 5.4687 5.6203 6.4939 7.4422 7.6581 8.0416 8.1201 8.8990 9.5373 10.1866 10.9270 13.1240 14.0289 15.1323 21.6341 22.0786 22.6220 23.1663 23.3845 24.1048 24.7178 25.2681 25.4037 26.0937 26.3695 26.5905 26.9899 27.5973 28.3613 29.5596 29.8164 30.1644 30.6160 30.7278 30.9846 31.3958 31.9477 32.2426 33.0078 33.0871 33.4227 33.4833 33.6957 34.2092 34.6535 35.0274 35.5970 36.1708 36.6841 36.9155 37.2638 37.6675 39.7169 40.1272 40.4160 41.8001 45.1971 45.6463 45.8480 46.8055 47.1407 47.3724 47.5550 47.7191 47.7922 47.8546 48.0350 48.1750 48.3237 48.4349 48.6204 48.8125 48.9057 49.1364 49.5907 51.8258 52.1045 52.6512 52.7373 53.7283 55.6192 57.2528 58.9886 64.9539 65.7069 67.0178 67.5144 67.6467 68.3871 69.1617 69.8098 72.2356 72.4928 73.6813 73.9070 74.9801 78.6617 81.8770 88.4766 88.9106 89.4983 270.1548 687.2470 688.3965 692.2814 693.6934 697.5417 890.6245 891.7846 899.9723 -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 0.513122 -0.856625 0.469109 -0.832646 0.455830 0.432459 0.447167 -0.806169 0.505718 -0.863510 0.432947 0.465288 -0.843624 0.463334 0.431411 0.729358 -0.366356 -0.377287 -0.399527 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 0.4869 8.8566 0.5309 8.8326 0.5442 0.5675 0.5528 8.8062 0.4943 8.8635 0.5671 0.5347 8.8436 0.5367 0.5686 4.2706 9.3664 9.3773 9.3995 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 0.5131 -0.8566 0.4691 -0.8326 0.4558 0.4325 0.4472 -0.8062 0.5057 -0.8635 0.4329 0.4653 -0.8436 0.4633 0.4314 0.7294 -0.3664 -0.3773 -0.3995 0.7614 1.7046 0.8027 1.7232 0.7926 0.7951 0.7863 1.8327 0.7680 1.6880 0.7945 0.8061 1.6964 0.7922 0.7953 3.6237 1.0441 1.0386 1.0071 0.7614 1.7046 0.8027 1.7232 0.7926 0.7951 0.7863 1.8327 0.7680 1.6880 0.7945 0.8061 1.6964 0.7922 0.7953 3.6237 1.0441 1.0386 1.0071 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5430 0.2128 0.6516 0.7915 0.2133 0.1508 0.7455 0.7772 0.1574 0.5488 0.6871 0.7920 0.6471 0.7217 0.7957 0.9942 0.9343 0.9225 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006816313 -705.341010996396 -0.11451 0.11319 -0.00132 10.20076 -9.51384 0.68691 4.30547 -2.79443 1.51104 1.65985 4.21899 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:-.7119,1.1752,-.7991;1.7066,1.8195,1.0244;2.5214,1.2706,.9438;-3.3238,-.2966,.373;-2.5823,-.591,.9136;1.3525,1.6231,1.8971;-3.3481,-.9422,-.3397;.1752,.6883,-.6857;.7684,1.1979,-.0367;-2.1219,1.791,-.8346;-2.2638,2.613,-.362;-2.6919,1.1108,-.4063;3.6283,-.0172,.6305;3.0609,-.5989,.1078;3.9281,-.5488,1.3704;.0492,-.8052,-.3546;-.8622,-1.3381,-1.231;1.3148,-1.3568,-.4939;-.3884,-.925,.9688; 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 559.8544704300 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 2.102e-02 Time for diagonalization 0.008 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 0.017 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:-.7119,1.1752,-.7991;1.7066,1.8195,1.0244;2.5214,1.2706,.9438;-3.3238,-.2966,.373;-2.5823,-.591,.9136;1.3525,1.6231,1.8971;-3.3481,-.9422,-.3397;.1752,.6883,-.6857;.7684,1.1979,-.0367;-2.1219,1.791,-.8346;-2.2638,2.613,-.362;-2.6919,1.1108,-.4063;3.6283,-.0172,.6305;3.0609,-.5989,.1078;3.9281,-.5488,1.3704;.0492,-.8052,-.3546;-.8622,-1.3381,-1.231;1.3148,-1.3568,-.4939;-.3884,-.925,.9688; -705.40095080 559.85447043 -1265.25542123 -2093.74056097 828.48513974 -1406.57781446 701.17686366 2.00602428 40.999963666394 40.999963666394 81.999927332789 -44.216036972322 -3.736314245431 -47.952351217752 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 -681.7064 -681.6648 -681.4629 -531.5265 -531.1008 -531.0247 -531.0033 -530.9880 -192.3236 -35.6623 -34.4128 -34.3088 -31.8614 -31.2562 -31.1204 -30.8090 -30.6652 -17.8874 -17.7124 -17.0901 -16.9159 -16.7135 -16.6706 -15.9478 -15.3077 -15.0259 -13.7695 -13.4499 -13.2090 -12.8538 -12.6420 -12.6138 -12.5394 -12.0297 -11.8726 -11.4952 -11.4554 -10.9166 -10.8441 -10.6403 -10.6298 2.5213 2.9515 3.8278 3.9448 5.4639 5.6317 6.5017 7.4493 7.6702 8.0278 8.1212 8.8938 9.5346 10.1891 10.9426 13.1002 13.9959 15.1035 21.6181 22.0971 22.6159 23.1675 23.3892 24.1045 24.7056 25.2670 25.3896 26.0874 26.3746 26.6110 26.9909 27.6004 28.3500 29.5499 29.8180 30.1701 30.6140 30.7396 31.0079 31.3961 31.9601 32.2595 33.0052 33.0822 33.4163 33.4759 33.6866 34.2065 34.6573 35.0201 35.6070 36.1662 36.6757 36.8989 37.2445 37.6634 39.7041 40.1605 40.4075 41.7896 45.1862 45.6001 45.8561 46.8037 47.1350 47.3705 47.5466 47.7123 47.7928 47.8509 48.0268 48.1883 48.3287 48.4352 48.6086 48.7936 48.8615 49.1280 49.6200 51.8131 52.1199 52.6655 52.7421 53.7149 55.6005 57.2228 59.0203 64.9500 65.7834 66.9588 67.5634 67.6114 68.4095 69.1126 69.7858 72.2343 72.5130 73.6849 73.9002 74.9873 78.6520 81.8945 88.4264 88.8991 89.4189 270.1121 687.2451 688.4247 692.3192 693.7187 697.5533 890.5736 891.7601 899.9229 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 0.513228 -0.857090 0.469174 -0.832537 0.455935 0.432441 0.446995 -0.805537 0.506215 -0.863481 0.433165 0.465216 -0.843977 0.463686 0.431363 0.731413 -0.366862 -0.378519 -0.400828 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 0.4868 8.8571 0.5308 8.8325 0.5441 0.5676 0.5530 8.8055 0.4938 8.8635 0.5668 0.5348 8.8440 0.5363 0.5686 4.2686 9.3669 9.3785 9.4008 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 0.5132 -0.8571 0.4692 -0.8325 0.4559 0.4324 0.4470 -0.8055 0.5062 -0.8635 0.4332 0.4652 -0.8440 0.4637 0.4314 0.7314 -0.3669 -0.3785 -0.4008 0.7613 1.7037 0.8027 1.7232 0.7924 0.7952 0.7863 1.8337 0.7674 1.6881 0.7943 0.8062 1.6965 0.7923 0.7953 3.6211 1.0436 1.0375 1.0053 0.7613 1.7037 0.8027 1.7232 0.7924 0.7952 0.7863 1.8337 0.7674 1.6881 0.7943 0.8062 1.6965 0.7923 0.7953 3.6211 1.0436 1.0375 1.0053 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5425 0.2131 0.6503 0.7916 0.2137 0.1521 0.7454 0.7776 0.1573 0.5478 0.6895 0.7918 0.6474 0.7201 0.7957 0.9940 0.9313 0.9209 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006813060 -705.341028928662 -0.17012 0.14557 -0.02455 10.21707 -9.51159 0.70548 4.31537 -2.80459 1.51078 1.66756 4.23861 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:-.7111,1.1758,-.7975;1.7075,1.8202,1.0253;2.5216,1.2697,.9451;-3.3215,-.297,.3746;-2.5787,-.5935,.9128;1.3557,1.6302,1.8996;-3.3501,-.9424,-.3382;.1759,.689,-.6833;.7684,1.1982,-.033;-2.1212,1.7895,-.8359;-2.267,2.6135,-.3676;-2.6922,1.1099,-.4081;3.6239,-.0191,.6299;3.0565,-.5989,.1049;3.9223,-.5535,1.3683;.0506,-.8042,-.3541;-.8607,-1.3365,-1.2308;1.3167,-1.3547,-.4958;-.3858,-.9268,.9696; 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 560.0001023256 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 2.102e-02 Time for diagonalization 0.008 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 0.017 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:-.7111,1.1758,-.7975;1.7075,1.8202,1.0253;2.5216,1.2697,.9451;-3.3215,-.297,.3746;-2.5787,-.5935,.9128;1.3557,1.6302,1.8996;-3.3501,-.9424,-.3382;.1759,.689,-.6833;.7684,1.1982,-.033;-2.1212,1.7895,-.8359;-2.267,2.6135,-.3676;-2.6922,1.1099,-.4081;3.6239,-.0191,.6299;3.0565,-.5989,.1049;3.9223,-.5535,1.3683;.0506,-.8042,-.3541;-.8607,-1.3365,-1.2308;1.3167,-1.3547,-.4958;-.3858,-.9268,.9696; -705.40102012 560.00010233 -1265.40112245 -2094.03897592 828.63785347 -1406.57847873 701.17745861 2.00602353 40.999962359883 40.999962359883 81.999924719767 -44.216233864276 -3.736407050272 -47.952640914548 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 -681.7036 -681.6618 -681.4597 -531.5227 -531.0941 -531.0246 -530.9966 -530.9877 -192.3201 -35.6590 -34.4097 -34.3061 -31.8602 -31.2538 -31.1171 -30.8054 -30.6624 -17.8897 -17.7132 -17.0894 -16.9156 -16.7122 -16.6685 -15.9449 -15.3049 -15.0226 -13.7695 -13.4479 -13.2063 -12.8495 -12.6383 -12.6106 -12.5349 -12.0273 -11.8683 -11.4928 -11.4528 -10.9146 -10.8433 -10.6344 -10.6281 2.5280 2.9541 3.8327 3.9451 5.4670 5.6431 6.5139 7.4538 7.6764 8.0260 8.1238 8.9025 9.5426 10.1973 10.9521 13.1036 13.9936 15.1065 21.6136 22.0992 22.6183 23.1700 23.3932 24.1052 24.7028 25.2691 25.3857 26.0872 26.3758 26.6185 26.9910 27.5968 28.3471 29.5508 29.8247 30.1743 30.6126 30.7504 31.0204 31.4050 31.9659 32.2724 33.0105 33.0843 33.4164 33.4799 33.6841 34.2101 34.6627 35.0230 35.6157 36.1673 36.6755 36.8965 37.2442 37.6651 39.7062 40.1776 40.4109 41.7972 45.1911 45.5938 45.8611 46.8059 47.1369 47.3736 47.5487 47.7171 47.7944 47.8577 48.0337 48.1942 48.3355 48.4380 48.6173 48.7976 48.8598 49.1387 49.6311 51.8205 52.1240 52.6673 52.7530 53.7176 55.6014 57.2193 59.0428 64.9490 65.8217 66.9680 67.5957 67.6160 68.4034 69.1130 69.7917 72.2325 72.5244 73.7025 73.9001 75.0172 78.6783 81.9166 88.4261 88.9039 89.4163 270.1231 687.2529 688.4415 692.3229 693.7224 697.5672 890.5725 891.7611 899.9225 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 0.513338 -0.857297 0.469291 -0.832669 0.456115 0.432491 0.446877 -0.805338 0.506396 -0.863625 0.433243 0.465314 -0.844287 0.463942 0.431328 0.731314 -0.366773 -0.378800 -0.400859 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 0.4867 8.8573 0.5307 8.8327 0.5439 0.5675 0.5531 8.8053 0.4936 8.8636 0.5668 0.5347 8.8443 0.5361 0.5687 4.2687 9.3668 9.3788 9.4009 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 0.5133 -0.8573 0.4693 -0.8327 0.4561 0.4325 0.4469 -0.8053 0.5064 -0.8636 0.4332 0.4653 -0.8443 0.4639 0.4313 0.7313 -0.3668 -0.3788 -0.4009 0.7612 1.7034 0.8026 1.7230 0.7923 0.7951 0.7864 1.8339 0.7671 1.6879 0.7943 0.8061 1.6963 0.7923 0.7954 3.6212 1.0436 1.0372 1.0053 0.7612 1.7034 0.8026 1.7230 0.7923 0.7951 0.7864 1.8339 0.7671 1.6879 0.7943 0.8061 1.6963 0.7923 0.7954 3.6212 1.0436 1.0372 1.0053 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5424 0.2131 0.6498 0.7916 0.2140 0.1525 0.7451 0.7778 0.1571 0.5473 0.6904 0.7917 0.6474 0.7193 0.7958 0.9942 0.9302 0.9208 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006814818 -705.341034327321 -0.18885 0.15472 -0.03412 10.21369 -9.50400 0.70969 4.31225 -2.80525 1.50700 1.66609 4.23487 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:-.7085,1.1784,-.7928;1.7111,1.824,1.0279;2.5215,1.2667,.9473;-3.3158,-.301,.3782;-2.5679,-.5978,.9102;1.3643,1.6482,1.905;-3.3528,-.9462,-.3343;.1784,.6925,-.6744;.7694,1.2022,-.0219;-2.12,1.7839,-.8415;-2.2739,2.6143,-.3863;-2.6882,1.1059,-.4072;3.6116,-.0259,.6267;3.0395,-.5978,.0977;3.9023,-.5675,1.3628;.0543,-.8004,-.3523;-.8579,-1.3288,-1.2293;1.321,-1.3488,-.5013;-.3775,-.9325,.9716; 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 560.4926076735 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 2.097e-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 0.007 sec Total time needed 0.013 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:-.7085,1.1784,-.7928;1.7111,1.824,1.0279;2.5215,1.2667,.9473;-3.3158,-.301,.3782;-2.5679,-.5978,.9102;1.3643,1.6482,1.905;-3.3528,-.9462,-.3343;.1784,.6925,-.6744;.7694,1.2022,-.0219;-2.12,1.7839,-.8415;-2.2739,2.6143,-.3863;-2.6882,1.1059,-.4072;3.6116,-.0259,.6267;3.0395,-.5978,.0977;3.9023,-.5675,1.3628;.0543,-.8004,-.3523;-.8579,-1.3288,-1.2293;1.321,-1.3488,-.5013;-.3775,-.9325,.9716; -705.40123876 560.49260767 -1265.89384644 -2095.02507606 829.13122962 -1406.58617703 701.18493826 2.00601311 40.999959685988 40.999959685988 81.999919371976 -44.217260388725 -3.736735864682 -47.953996253407 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 -681.7112 -681.6622 -681.4586 -531.5145 -531.0952 -531.0203 -530.9865 -530.9857 -192.3142 -35.6650 -34.4145 -34.3094 -31.8619 -31.2532 -31.1104 -30.8015 -30.6592 -17.9002 -17.7242 -17.0965 -16.9154 -16.7155 -16.6688 -15.9469 -15.3082 -15.0259 -13.7700 -13.4448 -13.2046 -12.8485 -12.6372 -12.6059 -12.5331 -12.0293 -11.8663 -11.4947 -11.4523 -10.9145 -10.8382 -10.6310 -10.6262 2.5406 2.9600 3.8433 3.9456 5.4729 5.6736 6.5447 7.4643 7.6886 8.0210 8.1297 8.9272 9.5652 10.2141 10.9776 13.1134 13.9930 15.1232 21.5949 22.0998 22.6279 23.1733 23.4044 24.0990 24.6889 25.2754 25.3755 26.0771 26.3839 26.6396 26.9892 27.5784 28.3291 29.5424 29.8438 30.1752 30.6090 30.7881 31.0426 31.4291 31.9682 32.3014 33.0103 33.0837 33.4140 33.4848 33.6766 34.2131 34.6714 35.0278 35.6398 36.1558 36.6786 36.8988 37.2484 37.6735 39.7126 40.2375 40.4173 41.8116 45.1960 45.5997 45.8817 46.8141 47.1388 47.3765 47.5511 47.7228 47.7960 47.8674 48.0464 48.2082 48.3466 48.4494 48.6290 48.8115 48.8759 49.1660 49.6631 51.8359 52.1389 52.6754 52.7828 53.7146 55.6011 57.2209 59.1007 64.9481 65.9479 66.9970 67.5968 67.7091 68.4204 69.1157 69.8061 72.2248 72.5784 73.7387 73.9115 75.0982 78.7389 81.9741 88.4352 88.9215 89.4302 270.1636 687.2734 688.4990 692.3603 693.7513 697.6006 890.5821 891.7617 899.9264 -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 0.513393 -0.857900 0.469504 -0.832738 0.456391 0.432774 0.446738 -0.805101 0.506670 -0.863573 0.433284 0.465277 -0.845278 0.464770 0.431232 0.730439 -0.366220 -0.379275 -0.400387 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 0.4866 8.8579 0.5305 8.8327 0.5436 0.5672 0.5533 8.8051 0.4933 8.8636 0.5667 0.5347 8.8453 0.5352 0.5688 4.2696 9.3662 9.3793 9.4004 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 0.5134 -0.8579 0.4695 -0.8327 0.4564 0.4328 0.4467 -0.8051 0.5067 -0.8636 0.4333 0.4653 -0.8453 0.4648 0.4312 0.7304 -0.3662 -0.3793 -0.4004 0.7611 1.7027 0.8025 1.7229 0.7922 0.7948 0.7864 1.8338 0.7667 1.6878 0.7943 0.8061 1.6959 0.7922 0.7954 3.6222 1.0442 1.0369 1.0060 0.7611 1.7027 0.8025 1.7229 0.7922 0.7948 0.7864 1.8338 0.7667 1.6878 0.7943 0.8061 1.6959 0.7922 0.7954 3.6222 1.0442 1.0369 1.0060 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5420 0.2134 0.6484 0.7913 0.2151 0.1538 0.7445 0.7780 0.1572 0.5456 0.6924 0.7916 0.6472 0.7167 0.7959 0.9951 0.9273 0.9213 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006823634 -705.341030943098 -0.23638 0.17698 -0.05940 10.19914 -9.47691 0.72223 4.30423 -2.80365 1.50058 1.66640 4.23566 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:-.7075,1.1794,-.7926;1.7137,1.8257,1.0282;2.5218,1.2647,.9491;-3.3116,-.3017,.3804;-2.5634,-.6011,.91;1.3678,1.6569,1.9079;-3.3532,-.9464,-.3323;.1797,.6946,-.6711;.7698,1.2052,-.0182;-2.1196,1.782,-.8434;-2.2772,2.6123,-.3901;-2.6885,1.103,-.4118;3.6073,-.0291,.6258;3.0324,-.5961,.0941;3.8928,-.5745,1.3611;.0558,-.7988,-.3518;-.8574,-1.3258,-1.2284;1.3221,-1.3479,-.5031;-.374,-.9329,.9722; 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 560.6821628793 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 2.095e-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 0.007 sec Total time needed 0.013 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:-.7075,1.1794,-.7926;1.7137,1.8257,1.0282;2.5218,1.2647,.9491;-3.3116,-.3017,.3804;-2.5634,-.6011,.91;1.3678,1.6569,1.9079;-3.3532,-.9464,-.3323;.1797,.6946,-.6711;.7698,1.2052,-.0182;-2.1196,1.782,-.8434;-2.2772,2.6123,-.3901;-2.6885,1.103,-.4118;3.6073,-.0291,.6258;3.0324,-.5961,.0941;3.8928,-.5745,1.3611;.0558,-.7988,-.3518;-.8574,-1.3258,-1.2284;1.3221,-1.3479,-.5031;-.374,-.9329,.9722; -705.40132082 560.68216288 -1266.08348370 -2095.40662684 829.32314314 -1406.58590294 701.18458212 2.00601374 40.999958180746 40.999958180746 81.999916361491 -44.217333183318 -3.736835479699 -47.954168663018 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 -681.7098 -681.6603 -681.4595 -531.5113 -531.0951 -531.0208 -530.9850 -530.9773 -192.3130 -35.6665 -34.4152 -34.3104 -31.8582 -31.2508 -31.1080 -30.7967 -30.6565 -17.9023 -17.7254 -17.0937 -16.9193 -16.7100 -16.6708 -15.9458 -15.3087 -15.0273 -13.7702 -13.4430 -13.2036 -12.8479 -12.6367 -12.6030 -12.5315 -12.0290 -11.8653 -11.4942 -11.4496 -10.9120 -10.8393 -10.6282 -10.6207 2.5441 2.9635 3.8432 3.9472 5.4755 5.6849 6.5551 7.4685 7.6948 8.0193 8.1332 8.9353 9.5737 10.2203 10.9849 13.1150 13.9949 15.1279 21.5808 22.0991 22.6282 23.1770 23.4043 24.0985 24.6882 25.2701 25.3706 26.0719 26.3824 26.6520 26.9927 27.5707 28.3246 29.5422 29.8493 30.1773 30.6021 30.8021 31.0581 31.4371 31.9684 32.3149 33.0083 33.0814 33.4146 33.4813 33.6783 34.2100 34.6768 35.0303 35.6460 36.1575 36.6778 36.8975 37.2503 37.6784 39.7136 40.2658 40.4185 41.8110 45.1959 45.6018 45.8902 46.8192 47.1359 47.3743 47.5514 47.7256 47.7963 47.8706 48.0542 48.2120 48.3519 48.4540 48.6323 48.8211 48.8857 49.1728 49.6771 51.8386 52.1440 52.6791 52.7949 53.7094 55.6017 57.2252 59.1084 64.9582 65.9910 66.9903 67.5956 67.7226 68.4179 69.1158 69.8020 72.2393 72.5965 73.7519 73.9213 75.1293 78.7549 81.9846 88.4425 88.9284 89.4300 270.1701 687.2836 688.5187 692.3745 693.7580 697.6055 890.5865 891.7645 899.9292 -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 0.513605 -0.857927 0.469478 -0.832924 0.456645 0.432721 0.446597 -0.805477 0.506768 -0.863811 0.433384 0.465427 -0.845500 0.465030 0.431163 0.730451 -0.366241 -0.379271 -0.400118 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 0.4864 8.8579 0.5305 8.8329 0.5434 0.5673 0.5534 8.8055 0.4932 8.8638 0.5666 0.5346 8.8455 0.5350 0.5688 4.2695 9.3662 9.3793 9.4001 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 0.5136 -0.8579 0.4695 -0.8329 0.4566 0.4327 0.4466 -0.8055 0.5068 -0.8638 0.4334 0.4654 -0.8455 0.4650 0.4312 0.7305 -0.3662 -0.3793 -0.4001 0.7608 1.7026 0.8026 1.7227 0.7921 0.7948 0.7865 1.8333 0.7666 1.6876 0.7942 0.8059 1.6960 0.7922 0.7955 3.6221 1.0441 1.0371 1.0064 0.7608 1.7026 0.8026 1.7227 0.7921 0.7948 0.7865 1.8333 0.7666 1.6876 0.7942 0.8059 1.6960 0.7922 0.7955 3.6221 1.0441 1.0371 1.0064 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5418 0.2133 0.6478 0.7914 0.2155 0.1544 0.7442 0.7782 0.1570 0.5451 0.6926 0.7915 0.6472 0.7157 0.7960 0.9950 0.9265 0.9216 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006827125 -705.341030214615 -0.25884 0.18345 -0.07539 10.18996 -9.46663 0.72332 4.29969 -2.80305 1.49664 1.66397 4.22948 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:-.7075,1.1798,-.7932;1.7141,1.8266,1.0285;2.5222,1.2661,.9488;-3.3121,-.3025,.3796;-2.5644,-.6003,.9104;1.3676,1.6546,1.9076;-3.3513,-.9478,-.3325;.18,.6956,-.6715;.7708,1.2066,-.0196;-2.1204,1.7815,-.8439;-2.2765,2.6114,-.3898;-2.6875,1.1025,-.4096;3.6061,-.0295,.6266;3.0327,-.5966,.0934;3.8909,-.5753,1.3619;.0559,-.7984,-.3518;-.8584,-1.3252,-1.2277;1.3214,-1.3486,-.5036;-.3729,-.9313,.9726; 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 560.6757216902 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 2.096e-02 Time for diagonalization 0.007 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 0.016 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:-.7075,1.1798,-.7932;1.7141,1.8266,1.0285;2.5222,1.2661,.9488;-3.3121,-.3025,.3796;-2.5644,-.6003,.9104;1.3676,1.6546,1.9076;-3.3513,-.9478,-.3325;.18,.6956,-.6715;.7708,1.2066,-.0196;-2.1204,1.7815,-.8439;-2.2765,2.6114,-.3898;-2.6875,1.1025,-.4096;3.6061,-.0295,.6266;3.0327,-.5966,.0934;3.8909,-.5753,1.3619;.0559,-.7984,-.3518;-.8584,-1.3252,-1.2277;1.3214,-1.3486,-.5036;-.3729,-.9313,.9726; -705.40130734 560.67572169 -1266.07702903 -2095.39043464 829.31340561 -1406.58588003 701.18457269 2.00601373 40.999958477520 40.999958477520 81.999916955039 -44.217321259082 -3.736815498634 -47.954136757715 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 -681.7125 -681.6623 -681.4623 -531.5120 -531.0931 -531.0216 -530.9861 -530.9767 -192.3165 -35.6686 -34.4174 -34.3126 -31.8562 -31.2520 -31.1100 -30.7980 -30.6576 -17.9006 -17.7242 -17.0914 -16.9193 -16.7103 -16.6739 -15.9462 -15.3108 -15.0295 -13.7703 -13.4453 -13.2055 -12.8501 -12.6380 -12.6042 -12.5338 -12.0313 -11.8675 -11.4960 -11.4501 -10.9116 -10.8389 -10.6308 -10.6198 2.5434 2.9644 3.8437 3.9485 5.4758 5.6812 6.5508 7.4667 7.6954 8.0184 8.1343 8.9320 9.5711 10.2145 10.9780 13.1143 13.9943 15.1239 21.5804 22.0956 22.6251 23.1786 23.4047 24.0960 24.6905 25.2711 25.3703 26.0742 26.3850 26.6516 26.9940 27.5712 28.3262 29.5414 29.8478 30.1742 30.6050 30.8014 31.0544 31.4367 31.9650 32.3101 33.0077 33.0832 33.4138 33.4793 33.6817 34.2064 34.6762 35.0292 35.6436 36.1559 36.6823 36.8985 37.2476 37.6810 39.7078 40.2620 40.4161 41.8012 45.1932 45.5963 45.8892 46.8166 47.1354 47.3712 47.5508 47.7247 47.7958 47.8671 48.0508 48.2103 48.3496 48.4532 48.6296 48.8211 48.8836 49.1673 49.6727 51.8354 52.1395 52.6768 52.7907 53.7068 55.6008 57.2270 59.0887 64.9600 65.9799 66.9809 67.5918 67.7039 68.4383 69.1150 69.7961 72.2429 72.5944 73.7587 73.9291 75.1174 78.7367 81.9678 88.4422 88.9269 89.4234 270.1595 687.2824 688.5158 692.3741 693.7586 697.5976 890.5846 891.7638 899.9282 -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 0.513519 -0.857765 0.469493 -0.832806 0.456544 0.432655 0.446712 -0.805820 0.506678 -0.863754 0.433322 0.465391 -0.845541 0.465031 0.431179 0.730738 -0.366423 -0.379130 -0.400023 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 0.4865 8.8578 0.5305 8.8328 0.5435 0.5673 0.5533 8.8058 0.4933 8.8638 0.5667 0.5346 8.8455 0.5350 0.5688 4.2693 9.3664 9.3791 9.4000 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 0.5135 -0.8578 0.4695 -0.8328 0.4565 0.4327 0.4467 -0.8058 0.5067 -0.8638 0.4333 0.4654 -0.8455 0.4650 0.4312 0.7307 -0.3664 -0.3791 -0.4000 0.7609 1.7028 0.8025 1.7229 0.7921 0.7949 0.7864 1.8328 0.7667 1.6876 0.7943 0.8060 1.6959 0.7922 0.7955 3.6218 1.0440 1.0374 1.0065 0.7609 1.7028 0.8025 1.7229 0.7921 0.7949 0.7864 1.8328 0.7667 1.6876 0.7943 0.8060 1.6959 0.7922 0.7955 3.6218 1.0440 1.0374 1.0065 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5418 0.2134 0.6480 0.7915 0.2154 0.1541 0.7445 0.7780 0.1572 0.5452 0.6919 0.7916 0.6471 0.7158 0.7960 0.9947 0.9269 0.9219 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006827751 -705.341032315958 -0.25476 0.18444 -0.07033 10.18521 -9.46468 0.72053 4.29891 -2.80180 1.49711 1.66297 4.22692 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:-.7075,1.1798,-.7932;1.7141,1.8266,1.0285;2.5222,1.2661,.9488;-3.3121,-.3025,.3796;-2.5644,-.6003,.9104;1.3676,1.6546,1.9076;-3.3513,-.9478,-.3325;.18,.6956,-.6715;.7708,1.2066,-.0196;-2.1204,1.7815,-.8439;-2.2765,2.6114,-.3898;-2.6875,1.1025,-.4096;3.6061,-.0295,.6266;3.0327,-.5966,.0934;3.8909,-.5753,1.3619;.0559,-.7984,-.3518;-.8584,-1.3252,-1.2277;1.3214,-1.3486,-.5036;-.3729,-.9313,.9726; 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 560.6757216902 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 2.096e-02 Time for diagonalization 0.008 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 0.017 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:-.7075,1.1798,-.7932;1.7141,1.8266,1.0285;2.5222,1.2661,.9488;-3.3121,-.3025,.3796;-2.5644,-.6003,.9104;1.3676,1.6546,1.9076;-3.3513,-.9478,-.3325;.18,.6956,-.6715;.7708,1.2066,-.0196;-2.1204,1.7815,-.8439;-2.2765,2.6114,-.3898;-2.6875,1.1025,-.4096;3.6061,-.0295,.6266;3.0327,-.5966,.0934;3.8909,-.5753,1.3619;.0559,-.7984,-.3518;-.8584,-1.3252,-1.2277;1.3214,-1.3486,-.5036;-.3729,-.9313,.9726; -705.40131163 560.67572169 -1266.07703332 -2095.39064819 829.31361487 -1406.58614240 701.18483076 2.00601337 40.999958477734 40.999958477734 81.999916955469 -44.217328954954 -3.736815784221 -47.954144739175 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 -681.7127 -681.6621 -681.4622 -531.5117 -531.0910 -531.0240 -530.9870 -530.9779 -192.3161 -35.6685 -34.4174 -34.3124 -31.8561 -31.2522 -31.1104 -30.7982 -30.6577 -17.9006 -17.7241 -17.0913 -16.9196 -16.7103 -16.6745 -15.9462 -15.3107 -15.0294 -13.7703 -13.4455 -13.2056 -12.8501 -12.6381 -12.6044 -12.5338 -12.0313 -11.8675 -11.4959 -11.4500 -10.9113 -10.8395 -10.6313 -10.6198 2.5434 2.9643 3.8438 3.9484 5.4756 5.6810 6.5508 7.4667 7.6954 8.0184 8.1343 8.9320 9.5711 10.2145 10.9782 13.1145 13.9945 15.1240 21.5804 22.0957 22.6249 23.1786 23.4047 24.0958 24.6905 25.2711 25.3702 26.0741 26.3848 26.6515 26.9937 27.5711 28.3262 29.5412 29.8478 30.1740 30.6049 30.8013 31.0544 31.4365 31.9652 32.3099 33.0077 33.0832 33.4139 33.4793 33.6817 34.2064 34.6763 35.0293 35.6436 36.1560 36.6824 36.8985 37.2476 37.6810 39.7077 40.2620 40.4162 41.8012 45.1933 45.5964 45.8892 46.8163 47.1354 47.3713 47.5507 47.7246 47.7956 47.8670 48.0504 48.2101 48.3496 48.4528 48.6296 48.8210 48.8836 49.1673 49.6725 51.8355 52.1392 52.6766 52.7908 53.7069 55.6009 57.2270 59.0889 64.9595 65.9798 66.9811 67.5919 67.7042 68.4380 69.1151 69.7963 72.2424 72.5944 73.7587 73.9292 75.1175 78.7367 81.9679 88.4423 88.9270 89.4235 270.1599 687.2814 688.5151 692.3737 693.7585 697.5979 890.5848 891.7637 899.9283 -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 0.513518 -0.857737 0.469486 -0.832838 0.456556 0.432643 0.446726 -0.805816 0.506673 -0.863765 0.433327 0.465398 -0.845558 0.465037 0.431186 0.730747 -0.366425 -0.379134 -0.400024 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 0.4865 8.8577 0.5305 8.8328 0.5434 0.5674 0.5533 8.8058 0.4933 8.8638 0.5667 0.5346 8.8456 0.5350 0.5688 4.2693 9.3664 9.3791 9.4000 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 0.5135 -0.8577 0.4695 -0.8328 0.4566 0.4326 0.4467 -0.8058 0.5067 -0.8638 0.4333 0.4654 -0.8456 0.4650 0.4312 0.7307 -0.3664 -0.3791 -0.4000 0.7609 1.7029 0.8025 1.7228 0.7921 0.7949 0.7864 1.8328 0.7667 1.6876 0.7943 0.8060 1.6959 0.7922 0.7955 3.6218 1.0440 1.0374 1.0065 0.7609 1.7029 0.8025 1.7228 0.7921 0.7949 0.7864 1.8328 0.7667 1.6876 0.7943 0.8060 1.6959 0.7922 0.7955 3.6218 1.0440 1.0374 1.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5418 0.2134 0.6480 0.7915 0.2155 0.1541 0.7445 0.7780 0.1572 0.5452 0.6919 0.7916 0.6471 0.7158 0.7960 0.9947 0.9269 0.9219 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006827751 -705.341036606758 -0.25476 0.18441 -0.07035 10.18521 -9.46469 0.72052 4.29891 -2.80181 1.49710 1.66295 4.22688