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:-.7518,1.2462,.1083;2.2286,1.7455,.6513;2.7079,1.5235,1.4538;-2.8942,-.5461,-1.4626;-2.4039,-1.0203,-2.1374;2.617,1.1873,-.0642;-2.616,-.9554,-.6313;-.1134,.7835,.7537;.8098,1.2249,.7436;-1.7592,1.8103,-.9021;-2.2436,1.0123,-1.2254;-2.4191,2.3777,-.4972;2.8939,.0054,-1.2695;2.1774,-.6206,-1.0969;2.7322,.3369,-2.1562;-.1003,-.7433,.6918;.3366,-1.1407,-.5853;.7586,-1.1894,1.6527;-1.4136,-1.1587,.8842; 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 563.8494745654 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 2.055e-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 0.016 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:-.7518,1.2462,.1083;2.2286,1.7455,.6513;2.7079,1.5235,1.4538;-2.8942,-.5461,-1.4626;-2.4039,-1.0203,-2.1374;2.617,1.1873,-.0642;-2.616,-.9554,-.6313;-.1134,.7835,.7537;.8098,1.2249,.7436;-1.7592,1.8103,-.9021;-2.2436,1.0123,-1.2254;-2.4191,2.3777,-.4972;2.8939,.0054,-1.2695;2.1774,-.6206,-1.0969;2.7322,.3369,-2.1562;-.1003,-.7433,.6918;.3366,-1.1407,-.5853;.7586,-1.1894,1.6527;-1.4136,-1.1587,.8842; -705.40437963 563.84947457 -1269.25385419 -2101.76225303 832.50839884 -1406.58893823 701.18455860 2.00601813 40.999950154043 40.999950154043 81.999900308086 -44.218709410773 -3.738167004167 -47.956876414940 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 -681.7687 -681.7213 -681.3555 -531.4690 -531.0338 -531.0204 -531.0134 -530.9679 -192.3082 -35.6744 -34.4318 -34.2956 -31.8143 -31.2466 -31.1004 -30.7798 -30.6185 -17.8688 -17.7421 -16.9984 -16.9627 -16.8186 -16.7037 -15.9669 -15.2910 -15.0063 -13.8579 -13.5417 -13.1119 -12.7953 -12.7158 -12.4799 -12.4596 -12.0339 -11.8335 -11.4756 -11.3786 -10.9503 -10.8311 -10.6899 -10.6174 2.6371 3.0054 3.8236 3.9916 5.5547 5.9342 6.6250 7.4763 7.7981 8.1646 8.2936 8.8568 9.7070 10.3490 10.9722 12.9993 14.1694 15.1137 21.6932 22.3239 22.3395 23.1125 23.8893 24.0317 24.5557 24.8408 25.3377 25.9907 26.1893 26.5079 27.1417 27.8403 28.2138 29.6704 29.8785 30.1917 30.8162 31.2280 31.3688 31.8098 31.9345 32.3126 32.4958 32.7786 33.4593 33.6139 33.7992 34.2611 34.6465 34.9780 35.5376 35.6813 36.3914 36.7611 37.4563 37.5272 40.1574 40.2453 40.9973 42.1802 45.1228 45.8713 45.9781 46.8889 47.2267 47.5057 47.5235 47.6026 47.7579 47.8239 47.9633 48.1268 48.3988 48.6565 48.7375 48.8686 49.0945 49.1875 49.6513 51.5887 52.1727 52.6824 52.8129 53.6071 55.9170 56.7547 59.2244 65.6474 66.0662 66.8390 67.5439 67.9451 68.2982 69.2026 69.6015 72.7889 72.8289 73.7675 74.1264 75.6263 79.1527 82.1465 88.4231 88.9248 89.7076 270.0875 687.5046 688.7668 692.7877 694.1208 697.7536 890.4269 891.8528 899.9131 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 0.508909 -0.861483 0.442051 -0.843665 0.436661 0.467131 0.466368 -0.810877 0.511541 -0.866059 0.466102 0.436278 -0.844959 0.466078 0.432445 0.737552 -0.408814 -0.351094 -0.384165 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 0.4911 8.8615 0.5579 8.8437 0.5633 0.5329 0.5336 8.8109 0.4885 8.8661 0.5339 0.5637 8.8450 0.5339 0.5676 4.2624 9.4088 9.3511 9.3842 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 0.5089 -0.8615 0.4421 -0.8437 0.4367 0.4671 0.4664 -0.8109 0.5115 -0.8661 0.4661 0.4363 -0.8450 0.4661 0.4324 0.7376 -0.4088 -0.3511 -0.3842 0.7653 1.7036 0.7869 1.7085 0.7914 0.8047 0.7923 1.8224 0.7624 1.6900 0.8067 0.7913 1.6975 0.7912 0.7941 3.6095 1.0008 1.0648 1.0308 0.7653 1.7036 0.7869 1.7085 0.7914 0.8047 0.7923 1.8224 0.7624 1.6900 0.8067 0.7913 1.6975 0.7912 0.7941 3.6095 1.0008 1.0648 1.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5391 0.2202 0.7852 0.6465 0.2256 0.7910 0.7126 0.1633 0.1570 0.5304 0.6987 0.6426 0.7902 0.7137 0.7949 0.8835 1.0283 0.9150 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006837847 -705.343253236303 0.97930 -0.94808 0.03123 10.04196 -9.03524 1.00673 -7.65208 6.57239 -1.07968 1.47655 3.75308 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:-.7521,1.2473,.1069;2.2274,1.7433,.6518;2.7071,1.5209,1.4539;-2.8972,-.5474,-1.4606;-2.4017,-1.0199,-2.134;2.6155,1.1849,-.0634;-2.6202,-.9545,-.6278;-.1157,.7846,.7539;.8078,1.2249,.7453;-1.7615,1.811,-.9017;-2.2449,1.0131,-1.2268;-2.4219,2.3779,-.4969;2.8972,.0044,-1.2697;2.1805,-.622,-1.0997;2.739,.3359,-2.1556;-.0997,-.7418,.6901;.3387,-1.1383,-.586;.7604,-1.185,1.6511;-1.4119,-1.1603,.8805; 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 563.9080373556 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 2.054e-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 0.016 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:-.7521,1.2473,.1069;2.2274,1.7433,.6518;2.7071,1.5209,1.4539;-2.8972,-.5474,-1.4606;-2.4017,-1.0199,-2.134;2.6155,1.1849,-.0634;-2.6202,-.9545,-.6278;-.1157,.7846,.7539;.8078,1.2249,.7453;-1.7615,1.811,-.9017;-2.2449,1.0131,-1.2268;-2.4219,2.3779,-.4969;2.8972,.0044,-1.2697;2.1805,-.622,-1.0997;2.739,.3359,-2.1556;-.0997,-.7418,.6901;.3387,-1.1383,-.586;.7604,-1.185,1.6511;-1.4119,-1.1603,.8805; -705.40442345 563.90803736 -1269.31246080 -2101.87724296 832.56478216 -1406.59302115 701.18859770 2.00601240 40.999948968405 40.999948968405 81.999897936811 -44.219224114480 -3.738222872257 -47.957446986737 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 -681.7686 -681.7234 -681.3539 -531.4683 -531.0280 -531.0180 -531.0136 -530.9672 -192.3037 -35.6798 -34.4362 -34.2972 -31.8163 -31.2460 -31.0987 -30.7792 -30.6183 -17.8707 -17.7436 -16.9995 -16.9600 -16.8218 -16.7018 -15.9704 -15.2928 -15.0105 -13.8585 -13.5383 -13.1140 -12.7973 -12.7143 -12.4799 -12.4606 -12.0346 -11.8333 -11.4764 -11.3803 -10.9503 -10.8302 -10.6881 -10.6150 2.6399 3.0069 3.8258 3.9939 5.5608 5.9346 6.6277 7.4752 7.7979 8.1613 8.2937 8.8600 9.7111 10.3468 10.9737 12.9995 14.1751 15.1206 21.6933 22.3238 22.3342 23.1180 23.8932 24.0367 24.5642 24.8399 25.3323 25.9974 26.1990 26.5032 27.1369 27.8449 28.2154 29.6638 29.8792 30.1912 30.8116 31.2259 31.3640 31.8098 31.9367 32.3100 32.4922 32.7790 33.4670 33.6171 33.7983 34.2650 34.6429 34.9824 35.5376 35.6840 36.3933 36.7633 37.4545 37.5395 40.1617 40.2470 41.0102 42.1764 45.1225 45.8857 45.9775 46.8903 47.2323 47.5044 47.5285 47.6032 47.7591 47.8343 47.9638 48.1274 48.3979 48.6562 48.7522 48.8822 49.0959 49.1846 49.6433 51.5943 52.1750 52.6870 52.8198 53.6171 55.9325 56.7560 59.2328 65.6637 66.0495 66.8767 67.5461 67.9555 68.2697 69.2191 69.6081 72.7964 72.8465 73.7770 74.1023 75.6272 79.1524 82.1575 88.4334 88.9262 89.7378 270.1131 687.5029 688.7632 692.7850 694.1091 697.7535 890.4509 891.8530 899.9210 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 0.508975 -0.861523 0.442058 -0.843603 0.436567 0.467123 0.466334 -0.810605 0.511687 -0.866094 0.465927 0.436383 -0.844913 0.465988 0.432487 0.736481 -0.408301 -0.351212 -0.383758 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 0.4910 8.8615 0.5579 8.8436 0.5634 0.5329 0.5337 8.8106 0.4883 8.8661 0.5341 0.5636 8.8449 0.5340 0.5675 4.2635 9.4083 9.3512 9.3838 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 0.5090 -0.8615 0.4421 -0.8436 0.4366 0.4671 0.4663 -0.8106 0.5117 -0.8661 0.4659 0.4364 -0.8449 0.4660 0.4325 0.7365 -0.4083 -0.3512 -0.3838 0.7652 1.7036 0.7869 1.7086 0.7915 0.8047 0.7924 1.8229 0.7622 1.6898 0.8069 0.7912 1.6975 0.7912 0.7940 3.6109 1.0014 1.0645 1.0313 0.7652 1.7036 0.7869 1.7086 0.7915 0.8047 0.7924 1.8229 0.7622 1.6898 0.8069 0.7912 1.6975 0.7912 0.7940 3.6109 1.0014 1.0645 1.0313 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5393 0.2199 0.7852 0.6466 0.2253 0.7910 0.7127 0.1632 0.1569 0.5306 0.6989 0.6429 0.7901 0.7139 0.7948 0.8844 1.0279 0.9155 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006837895 -705.343266714615 0.97199 -0.93764 0.03435 10.02990 -9.02312 1.00678 -7.63793 6.55991 -1.07803 1.47544 3.75027 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:-.7567,1.2493,.108;2.2262,1.7401,.6532;2.7047,1.5154,1.4553;-2.9001,-.5494,-1.4583;-2.4001,-1.0217,-2.1288;2.6148,1.1823,-.0621;-2.6241,-.9534,-.6235;-.1193,.7865,.7537;.8043,1.2265,.7436;-1.7649,1.8117,-.9033;-2.2511,1.0141,-1.224;-2.4229,2.3816,-.4988;2.9035,.0022,-1.2682;2.1854,-.6234,-1.1013;2.7504,.3338,-2.1547;-.0987,-.7398,.6868;.3384,-1.1331,-.5901;.7656,-1.1805,1.6453;-1.4087,-1.1632,.8786; 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 563.9366754196 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 2.054e-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 0.013 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:-.7567,1.2493,.108;2.2262,1.7401,.6532;2.7047,1.5154,1.4553;-2.9001,-.5494,-1.4583;-2.4001,-1.0217,-2.1288;2.6148,1.1823,-.0621;-2.6241,-.9534,-.6235;-.1193,.7865,.7537;.8043,1.2265,.7436;-1.7649,1.8117,-.9033;-2.2511,1.0141,-1.224;-2.4229,2.3816,-.4988;2.9035,.0022,-1.2682;2.1854,-.6234,-1.1013;2.7504,.3338,-2.1547;-.0987,-.7398,.6868;.3384,-1.1331,-.5901;.7656,-1.1805,1.6453;-1.4087,-1.1632,.8786; -705.40444547 563.93667542 -1269.34112089 -2101.93410420 832.59298331 -1406.59555395 701.19110848 2.00600883 40.999946606527 40.999946606527 81.999893213054 -44.219468150507 -3.738220111313 -47.957688261820 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 -681.7685 -681.7256 -681.3547 -531.4698 -531.0277 -531.0180 -531.0148 -530.9626 -192.3020 -35.6838 -34.4395 -34.2987 -31.8179 -31.2453 -31.0973 -30.7783 -30.6194 -17.8724 -17.7439 -16.9992 -16.9604 -16.8206 -16.6969 -15.9727 -15.2944 -15.0142 -13.8579 -13.5357 -13.1168 -12.7993 -12.7116 -12.4811 -12.4617 -12.0352 -11.8355 -11.4777 -11.3816 -10.9501 -10.8292 -10.6866 -10.6152 2.6413 3.0078 3.8274 3.9953 5.5635 5.9302 6.6272 7.4756 7.7980 8.1582 8.2925 8.8627 9.7147 10.3400 10.9706 12.9993 14.1797 15.1241 21.6940 22.3303 22.3366 23.1213 23.8975 24.0419 24.5765 24.8433 25.3276 26.0058 26.2055 26.5015 27.1338 27.8499 28.2120 29.6669 29.8786 30.1911 30.8094 31.2240 31.3567 31.8208 31.9272 32.3062 32.4881 32.7768 33.4771 33.6283 33.7947 34.2614 34.6388 34.9854 35.5366 35.6720 36.3963 36.7622 37.4524 37.5437 40.1628 40.2460 41.0123 42.1698 45.1219 45.8880 45.9806 46.8891 47.2336 47.5063 47.5313 47.6001 47.7608 47.8433 47.9611 48.1301 48.3884 48.6571 48.7624 48.8919 49.0998 49.1805 49.6386 51.5982 52.1783 52.6914 52.8207 53.6253 55.9634 56.7636 59.2313 65.6572 66.0350 66.9045 67.5506 67.9471 68.2825 69.2263 69.6120 72.7995 72.8516 73.7868 74.0822 75.6152 79.1341 82.1646 88.4424 88.9247 89.7546 270.1265 687.4972 688.7581 692.7840 694.1018 697.7491 890.4708 891.8563 899.9299 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 0.508735 -0.861572 0.442119 -0.843496 0.436633 0.467085 0.466152 -0.810413 0.511868 -0.865894 0.465840 0.436285 -0.844820 0.465945 0.432544 0.735840 -0.407892 -0.351494 -0.383465 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 0.4913 8.8616 0.5579 8.8435 0.5634 0.5329 0.5338 8.8104 0.4881 8.8659 0.5342 0.5637 8.8448 0.5341 0.5675 4.2642 9.4079 9.3515 9.3835 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 0.5087 -0.8616 0.4421 -0.8435 0.4366 0.4671 0.4662 -0.8104 0.5119 -0.8659 0.4658 0.4363 -0.8448 0.4659 0.4325 0.7358 -0.4079 -0.3515 -0.3835 0.7655 1.7035 0.7869 1.7087 0.7915 0.8048 0.7925 1.8232 0.7619 1.6900 0.8070 0.7913 1.6976 0.7911 0.7939 3.6118 1.0018 1.0640 1.0318 0.7655 1.7035 0.7869 1.7087 0.7915 0.8048 0.7925 1.8232 0.7619 1.6900 0.8070 0.7913 1.6976 0.7911 0.7939 3.6118 1.0018 1.0640 1.0318 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5396 0.2199 0.7852 0.6468 0.2248 0.7909 0.7129 0.1631 0.1569 0.5308 0.6988 0.6431 0.7901 0.7143 0.7947 0.8853 1.0274 0.9160 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006837917 -705.343285236707 0.95638 -0.92320 0.03318 10.01540 -9.00621 1.00919 -7.60580 6.53491 -1.07089 1.47186 3.74116 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:-.7603,1.2516,.1064;2.2248,1.7368,.6536;2.6992,1.5089,1.4574;-2.905,-.5504,-1.4524;-2.4024,-1.0216,-2.1213;2.6154,1.179,-.0604;-2.6288,-.9541,-.6177;-.1235,.7891,.7527;.8005,1.2281,.7428;-1.7714,1.8143,-.9037;-2.2561,1.016,-1.2245;-2.4301,2.3841,-.5004;2.9136,-.0013,-1.2651;2.1938,-.6257,-1.1025;2.7682,.3298,-2.1536;-.097,-.7373,.6823;.3379,-1.1251,-.5966;.7725,-1.1763,1.6373;-1.4044,-1.1671,.8769; 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 563.8830375337 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 2.056e-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:-.7603,1.2516,.1064;2.2248,1.7368,.6536;2.6992,1.5089,1.4574;-2.905,-.5504,-1.4524;-2.4024,-1.0216,-2.1213;2.6154,1.179,-.0604;-2.6288,-.9541,-.6177;-.1235,.7891,.7527;.8005,1.2281,.7428;-1.7714,1.8143,-.9037;-2.2561,1.016,-1.2245;-2.4301,2.3841,-.5004;2.9136,-.0013,-1.2651;2.1938,-.6257,-1.1025;2.7682,.3298,-2.1536;-.097,-.7373,.6823;.3379,-1.1251,-.5966;.7725,-1.1763,1.6373;-1.4044,-1.1671,.8769; -705.40445186 563.88303753 -1269.28748940 -2101.82942325 832.54193385 -1406.59521532 701.19076345 2.00600933 40.999943295983 40.999943295983 81.999886591967 -44.219358127853 -3.738156334170 -47.957514462023 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 -681.7683 -681.7260 -681.3574 -531.4728 -531.0314 -531.0147 -531.0133 -530.9562 -192.3028 -35.6851 -34.4405 -34.2996 -31.8176 -31.2421 -31.0957 -30.7767 -30.6189 -17.8726 -17.7407 -16.9959 -16.9557 -16.8152 -16.6947 -15.9726 -15.2951 -15.0157 -13.8558 -13.5339 -13.1201 -12.8012 -12.7078 -12.4821 -12.4622 -12.0354 -11.8362 -11.4789 -11.3823 -10.9503 -10.8282 -10.6844 -10.6118 2.6420 3.0078 3.8291 3.9972 5.5635 5.9256 6.6241 7.4742 7.7957 8.1558 8.2868 8.8650 9.7159 10.3336 10.9616 12.9995 14.1796 15.1230 21.6912 22.3256 22.3383 23.1261 23.9021 24.0467 24.5899 24.8508 25.3223 26.0083 26.2070 26.5088 27.1271 27.8620 28.2126 29.6719 29.8751 30.1901 30.8073 31.2214 31.3476 31.8245 31.9203 32.3015 32.4833 32.7756 33.4939 33.6401 33.7902 34.2599 34.6298 34.9869 35.5358 35.6707 36.3940 36.7588 37.4526 37.5417 40.1506 40.2467 41.0182 42.1491 45.1222 45.8807 45.9738 46.8895 47.2360 47.5078 47.5328 47.6030 47.7589 47.8491 47.9590 48.1304 48.3868 48.6587 48.7692 48.8919 49.0945 49.1741 49.6301 51.6080 52.1721 52.6867 52.8286 53.6358 55.9945 56.7738 59.2183 65.6300 66.0269 66.9220 67.5463 67.9334 68.2626 69.2323 69.6110 72.8004 72.8441 73.7920 74.0691 75.5916 79.0950 82.1646 88.4478 88.9202 89.7503 270.1253 687.4891 688.7486 692.7755 694.0833 697.7398 890.4820 891.8588 899.9352 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 0.508748 -0.861524 0.442120 -0.843357 0.436560 0.467067 0.466000 -0.810296 0.511987 -0.865853 0.465749 0.436310 -0.844603 0.465891 0.432580 0.735552 -0.407656 -0.352019 -0.383257 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 0.4913 8.8615 0.5579 8.8434 0.5634 0.5329 0.5340 8.8103 0.4880 8.8659 0.5343 0.5637 8.8446 0.5341 0.5674 4.2644 9.4077 9.3520 9.3833 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 0.5087 -0.8615 0.4421 -0.8434 0.4366 0.4671 0.4660 -0.8103 0.5120 -0.8659 0.4657 0.4363 -0.8446 0.4659 0.4326 0.7356 -0.4077 -0.3520 -0.3833 0.7656 1.7036 0.7869 1.7088 0.7915 0.8049 0.7926 1.8237 0.7617 1.6900 0.8071 0.7913 1.6978 0.7910 0.7939 3.6124 1.0020 1.0633 1.0321 0.7656 1.7036 0.7869 1.7088 0.7915 0.8049 0.7926 1.8237 0.7617 1.6900 0.8071 0.7913 1.6978 0.7910 0.7939 3.6124 1.0020 1.0633 1.0321 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5399 0.2196 0.7852 0.6469 0.2244 0.7910 0.7133 0.1627 0.1568 0.5312 0.6986 0.6435 0.7901 0.7148 0.7947 0.8862 1.0265 0.9166 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006836501 -705.343308379353 0.93613 -0.90295 0.03317 9.99281 -8.98743 1.00538 -7.56762 6.49893 -1.06869 1.46765 3.73046 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:-.7619,1.2522,.105;2.2245,1.7365,.6534;2.6952,1.5057,1.4586;-2.909,-.5507,-1.4499;-2.4059,-1.0215,-2.1185;2.6165,1.1787,-.06;-2.6309,-.9532,-.6152;-.1248,.7904,.7513;.7992,1.2296,.7407;-1.7757,1.8149,-.9037;-2.2616,1.0162,-1.2218;-2.4335,2.3862,-.501;2.9205,-.0032,-1.262;2.1998,-.6273,-1.1024;2.7794,.3265,-2.1518;-.096,-.7363,.6797;.3378,-1.1208,-.6007;.7756,-1.1755,1.6329;-1.402,-1.1695,.8768; 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 563.7643745865 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 2.059e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 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:-.7619,1.2522,.105;2.2245,1.7365,.6534;2.6952,1.5057,1.4586;-2.909,-.5507,-1.4499;-2.4059,-1.0215,-2.1185;2.6165,1.1787,-.06;-2.6309,-.9532,-.6152;-.1248,.7904,.7513;.7992,1.2296,.7407;-1.7757,1.8149,-.9037;-2.2616,1.0162,-1.2218;-2.4335,2.3862,-.501;2.9205,-.0032,-1.262;2.1998,-.6273,-1.1024;2.7794,.3265,-2.1518;-.096,-.7363,.6797;.3378,-1.1208,-.6007;.7756,-1.1755,1.6329;-1.402,-1.1695,.8768; -705.40442381 563.76437459 -1269.16879839 -2101.59272471 832.42392632 -1406.59318690 701.18876310 2.00601216 40.999942252952 40.999942252952 81.999884505903 -44.219058587369 -3.738083165872 -47.957141753241 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 -681.7681 -681.7266 -681.3591 -531.4754 -531.0330 -531.0145 -531.0135 -530.9571 -192.3059 -35.6835 -34.4395 -34.2993 -31.8175 -31.2421 -31.0970 -30.7770 -30.6189 -17.8721 -17.7381 -16.9944 -16.9542 -16.8127 -16.6921 -15.9710 -15.2960 -15.0142 -13.8551 -13.5339 -13.1230 -12.8012 -12.7073 -12.4838 -12.4632 -12.0365 -11.8365 -11.4793 -11.3818 -10.9510 -10.8281 -10.6850 -10.6123 2.6412 3.0065 3.8290 3.9975 5.5600 5.9204 6.6206 7.4741 7.7946 8.1545 8.2822 8.8628 9.7156 10.3289 10.9539 12.9997 14.1734 15.1189 21.6874 22.3281 22.3387 23.1253 23.9048 24.0496 24.5950 24.8537 25.3177 26.0123 26.2140 26.5092 27.1256 27.8682 28.2111 29.6749 29.8725 30.1887 30.8107 31.2198 31.3424 31.8267 31.9149 32.2995 32.4841 32.7729 33.5015 33.6438 33.7877 34.2540 34.6254 34.9843 35.5334 35.6677 36.3936 36.7544 37.4564 37.5311 40.1412 40.2464 41.0170 42.1352 45.1229 45.8786 45.9630 46.8891 47.2349 47.5069 47.5296 47.6037 47.7562 47.8475 47.9559 48.1310 48.3818 48.6605 48.7652 48.8859 49.0890 49.1703 49.6235 51.6141 52.1624 52.6818 52.8337 53.6358 56.0001 56.7734 59.2046 65.6118 66.0180 66.9169 67.5401 67.9162 68.2733 69.2312 69.6050 72.7921 72.8398 73.7958 74.0663 75.5772 79.0691 82.1584 88.4445 88.9208 89.7262 270.1112 687.4823 688.7424 692.7768 694.0812 697.7337 890.4737 891.8600 899.9325 -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 0.508741 -0.861460 0.442147 -0.843272 0.436620 0.467071 0.465915 -0.810348 0.511967 -0.865904 0.465707 0.436260 -0.844347 0.465799 0.432584 0.735834 -0.407767 -0.352252 -0.383293 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 0.4913 8.8615 0.5579 8.8433 0.5634 0.5329 0.5341 8.8103 0.4880 8.8659 0.5343 0.5637 8.8443 0.5342 0.5674 4.2642 9.4078 9.3523 9.3833 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 0.5087 -0.8615 0.4421 -0.8433 0.4366 0.4671 0.4659 -0.8103 0.5120 -0.8659 0.4657 0.4363 -0.8443 0.4658 0.4326 0.7358 -0.4078 -0.3523 -0.3833 0.7656 1.7037 0.7868 1.7089 0.7914 0.8049 0.7927 1.8238 0.7617 1.6898 0.8071 0.7914 1.6980 0.7909 0.7939 3.6121 1.0018 1.0630 1.0321 0.7656 1.7037 0.7868 1.7089 0.7914 0.8049 0.7927 1.8238 0.7617 1.6898 0.8071 0.7914 1.6980 0.7909 0.7939 3.6121 1.0018 1.0630 1.0321 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5401 0.2194 0.7851 0.6470 0.2244 0.7909 0.7134 0.1628 0.1567 0.5312 0.6983 0.6435 0.7902 0.7152 0.7947 0.8864 1.0261 0.9167 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006834401 -705.343319554243 0.92496 -0.89142 0.03354 9.98485 -8.98124 1.00361 -7.54645 6.47872 -1.06772 1.46574 3.72561 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:-.7652,1.2529,.1058;2.2242,1.7368,.6525;2.6904,1.504,1.4597;-2.9144,-.5499,-1.4454;-2.4132,-1.0202,-2.116;2.6182,1.1783,-.0593;-2.6345,-.954,-.6122;-.1257,.7914,.7499;.7979,1.2316,.7368;-1.78,1.815,-.9032;-2.2664,1.0163,-1.2205;-2.4375,2.3871,-.501;2.9293,-.0054,-1.2576;2.2072,-.6287,-1.1013;2.7941,.3215,-2.1494;-.0946,-.7354,.676;.3374,-1.1159,-.6062;.7791,-1.175,1.6273;-1.3993,-1.1717,.8757; 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 563.6573442884 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 2.061e-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 0.008 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:-.7652,1.2529,.1058;2.2242,1.7368,.6525;2.6904,1.504,1.4597;-2.9144,-.5499,-1.4454;-2.4132,-1.0202,-2.116;2.6182,1.1783,-.0593;-2.6345,-.954,-.6122;-.1257,.7914,.7499;.7979,1.2316,.7368;-1.78,1.815,-.9032;-2.2664,1.0163,-1.2205;-2.4375,2.3871,-.501;2.9293,-.0054,-1.2576;2.2072,-.6287,-1.1013;2.7941,.3215,-2.1494;-.0946,-.7354,.676;.3374,-1.1159,-.6062;.7791,-1.175,1.6273;-1.3993,-1.1717,.8757; -705.40439502 563.65734429 -1269.06173931 -2101.38287451 832.32113521 -1406.59057171 701.18617669 2.00601583 40.999940819059 40.999940819059 81.999881638118 -44.218772556618 -3.738027961327 -47.956800517945 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 -681.7634 -681.7233 -681.3596 -531.4744 -531.0324 -531.0131 -531.0074 -530.9578 -192.3052 -35.6796 -34.4357 -34.2974 -31.8144 -31.2407 -31.0969 -30.7758 -30.6164 -17.8687 -17.7337 -16.9918 -16.9501 -16.8072 -16.6917 -15.9673 -15.2944 -15.0111 -13.8528 -13.5331 -13.1235 -12.7984 -12.7053 -12.4829 -12.4615 -12.0354 -11.8348 -11.4771 -11.3788 -10.9491 -10.8269 -10.6843 -10.6102 2.6421 3.0060 3.8300 3.9989 5.5564 5.9166 6.6190 7.4771 7.7956 8.1556 8.2787 8.8637 9.7192 10.3244 10.9492 13.0040 14.1700 15.1189 21.6894 22.3286 22.3407 23.1260 23.9064 24.0522 24.6021 24.8559 25.3164 26.0173 26.2225 26.5089 27.1243 27.8752 28.2089 29.6814 29.8733 30.1912 30.8135 31.2206 31.3362 31.8398 31.9045 32.3006 32.4879 32.7734 33.5073 33.6499 33.7871 34.2518 34.6207 34.9831 35.5339 35.6619 36.3934 36.7529 37.4608 37.5216 40.1344 40.2475 41.0160 42.1298 45.1279 45.8753 45.9630 46.8906 47.2364 47.5083 47.5274 47.6058 47.7573 47.8457 47.9549 48.1323 48.3855 48.6646 48.7619 48.8816 49.0815 49.1694 49.6173 51.6173 52.1560 52.6827 52.8353 53.6374 56.0099 56.7766 59.1948 65.5923 66.0085 66.9139 67.5393 67.9016 68.2788 69.2339 69.6027 72.7819 72.8316 73.8073 74.0769 75.5709 79.0528 82.1560 88.4438 88.9267 89.7065 270.1038 687.4777 688.7366 692.7785 694.0795 697.7311 890.4716 891.8636 899.9343 -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 0.508702 -0.861369 0.442143 -0.843232 0.436653 0.467088 0.465903 -0.810418 0.511908 -0.865897 0.465736 0.436137 -0.844035 0.465678 0.432585 0.736024 -0.407817 -0.352455 -0.383335 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 0.4913 8.8614 0.5579 8.8432 0.5633 0.5329 0.5341 8.8104 0.4881 8.8659 0.5343 0.5639 8.8440 0.5343 0.5674 4.2640 9.4078 9.3525 9.3833 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 0.5087 -0.8614 0.4421 -0.8432 0.4367 0.4671 0.4659 -0.8104 0.5119 -0.8659 0.4657 0.4361 -0.8440 0.4657 0.4326 0.7360 -0.4078 -0.3525 -0.3833 0.7657 1.7039 0.7868 1.7090 0.7914 0.8049 0.7926 1.8238 0.7616 1.6898 0.8071 0.7914 1.6984 0.7909 0.7939 3.6119 1.0017 1.0628 1.0321 0.7657 1.7039 0.7868 1.7090 0.7914 0.8049 0.7926 1.8238 0.7616 1.6898 0.8071 0.7914 1.6984 0.7909 0.7939 3.6119 1.0017 1.0628 1.0321 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5403 0.2194 0.7851 0.6470 0.2243 0.7909 0.7135 0.1627 0.1567 0.5313 0.6980 0.6435 0.7903 0.7157 0.7947 0.8868 1.0258 0.9168 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006831794 -705.343329403898 0.91038 -0.87898 0.03139 9.97479 -8.97545 0.99934 -7.51786 6.44890 -1.06897 1.46368 3.72037 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:-.7665,1.253,.1049;2.2235,1.738,.6505;2.6865,1.5051,1.4597;-2.9208,-.5492,-1.4421;-2.4225,-1.0186,-2.1153;2.62,1.1786,-.0591;-2.6375,-.9542,-.6104;-.1262,.792,.7484;.7971,1.2328,.7343;-1.7842,1.8146,-.9018;-2.2718,1.0156,-1.2168;-2.4406,2.3875,-.4991;2.9378,-.0078,-1.2527;2.2143,-.6301,-1.0997;2.809,.3161,-2.1468;-.0934,-.7347,.6725;.3388,-1.1124,-.6102;.7808,-1.1747,1.6233;-1.3974,-1.173,.8721; 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 563.5647103567 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 2.062e-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:-.7665,1.253,.1049;2.2235,1.738,.6505;2.6865,1.5051,1.4597;-2.9208,-.5492,-1.4421;-2.4225,-1.0186,-2.1153;2.62,1.1786,-.0591;-2.6375,-.9542,-.6104;-.1262,.792,.7484;.7971,1.2328,.7343;-1.7842,1.8146,-.9018;-2.2718,1.0156,-1.2168;-2.4406,2.3875,-.4991;2.9378,-.0078,-1.2527;2.2143,-.6301,-1.0997;2.809,.3161,-2.1468;-.0934,-.7347,.6725;.3388,-1.1124,-.6102;.7808,-1.1747,1.6233;-1.3974,-1.173,.8721; -705.40438764 563.56471036 -1268.96909800 -2101.20212421 832.23302621 -1406.59179014 701.18740250 2.00601406 40.999941303195 40.999941303195 81.999882606391 -44.218864287071 -3.738025870685 -47.956890157756 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 -681.7615 -681.7234 -681.3585 -531.4728 -531.0368 -531.0129 -531.0040 -530.9577 -192.3033 -35.6792 -34.4353 -34.2964 -31.8129 -31.2403 -31.0971 -30.7753 -30.6147 -17.8668 -17.7314 -16.9912 -16.9486 -16.8046 -16.6911 -15.9661 -15.2944 -15.0104 -13.8520 -13.5322 -13.1249 -12.7971 -12.7044 -12.4828 -12.4608 -12.0354 -11.8339 -11.4758 -11.3768 -10.9477 -10.8259 -10.6847 -10.6097 2.6432 3.0052 3.8307 4.0000 5.5538 5.9162 6.6199 7.4788 7.7978 8.1600 8.2775 8.8651 9.7231 10.3243 10.9480 13.0081 14.1687 15.1222 21.6879 22.3333 22.3408 23.1266 23.9082 24.0584 24.6077 24.8574 25.3144 26.0194 26.2275 26.5052 27.1199 27.8825 28.2067 29.6796 29.8716 30.1905 30.8199 31.2198 31.3346 31.8439 31.9046 32.3012 32.4916 32.7730 33.5042 33.6547 33.7874 34.2536 34.6165 34.9830 35.5332 35.6611 36.3948 36.7521 37.4636 37.5201 40.1268 40.2503 41.0164 42.1273 45.1330 45.8758 45.9673 46.8939 47.2393 47.5089 47.5273 47.6080 47.7570 47.8480 47.9545 48.1341 48.3857 48.6692 48.7621 48.8849 49.0828 49.1697 49.6121 51.6207 52.1513 52.6849 52.8386 53.6398 56.0130 56.7777 59.1941 65.5799 66.0123 66.9184 67.5429 67.8939 68.2930 69.2394 69.6054 72.7740 72.8344 73.8162 74.0900 75.5713 79.0457 82.1582 88.4472 88.9327 89.7020 270.1079 687.4739 688.7339 692.7881 694.0859 697.7317 890.4755 891.8645 899.9368 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 0.508738 -0.861306 0.442115 -0.843229 0.436670 0.467132 0.465921 -0.810402 0.511868 -0.866003 0.465733 0.436083 -0.843965 0.465668 0.432632 0.735846 -0.407682 -0.352534 -0.383285 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 0.4913 8.8613 0.5579 8.8432 0.5633 0.5329 0.5341 8.8104 0.4881 8.8660 0.5343 0.5639 8.8440 0.5343 0.5674 4.2642 9.4077 9.3525 9.3833 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 0.5087 -0.8613 0.4421 -0.8432 0.4367 0.4671 0.4659 -0.8104 0.5119 -0.8660 0.4657 0.4361 -0.8440 0.4657 0.4326 0.7358 -0.4077 -0.3525 -0.3833 0.7657 1.7040 0.7868 1.7090 0.7913 0.8049 0.7926 1.8238 0.7616 1.6896 0.8071 0.7915 1.6984 0.7908 0.7939 3.6122 1.0017 1.0627 1.0322 0.7657 1.7040 0.7868 1.7090 0.7913 0.8049 0.7926 1.8238 0.7616 1.6896 0.8071 0.7915 1.6984 0.7908 0.7939 3.6122 1.0017 1.0627 1.0322 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5404 0.2193 0.7852 0.6470 0.2244 0.7909 0.7135 0.1629 0.1567 0.5314 0.6980 0.6433 0.7903 0.7160 0.7947 0.8874 1.0257 0.9168 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006828771 -705.343332565210 0.89994 -0.86694 0.03300 9.96770 -8.97126 0.99644 -7.49029 6.42141 -1.06888 1.46168 3.71528 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:-.7665,1.253,.1049;2.2235,1.738,.6505;2.6865,1.5051,1.4597;-2.9208,-.5492,-1.4421;-2.4225,-1.0186,-2.1153;2.62,1.1786,-.0591;-2.6375,-.9542,-.6104;-.1262,.792,.7484;.7971,1.2328,.7343;-1.7842,1.8146,-.9018;-2.2718,1.0156,-1.2168;-2.4406,2.3875,-.4991;2.9378,-.0078,-1.2527;2.2143,-.6301,-1.0997;2.809,.3161,-2.1468;-.0934,-.7347,.6725;.3388,-1.1124,-.6102;.7808,-1.1747,1.6233;-1.3974,-1.173,.8721; 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 563.5647103567 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 2.062e-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 0.016 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:-.7665,1.253,.1049;2.2235,1.738,.6505;2.6865,1.5051,1.4597;-2.9208,-.5492,-1.4421;-2.4225,-1.0186,-2.1153;2.62,1.1786,-.0591;-2.6375,-.9542,-.6104;-.1262,.792,.7484;.7971,1.2328,.7343;-1.7842,1.8146,-.9018;-2.2718,1.0156,-1.2168;-2.4406,2.3875,-.4991;2.9378,-.0078,-1.2527;2.2143,-.6301,-1.0997;2.809,.3161,-2.1468;-.0934,-.7347,.6725;.3388,-1.1124,-.6102;.7808,-1.1747,1.6233;-1.3974,-1.173,.8721; -705.40438318 563.56471036 -1268.96909353 -2101.20178727 832.23269373 -1406.59150286 701.18711968 2.00601446 40.999941303181 40.999941303181 81.999882606361 -44.218855941160 -3.738025520213 -47.956881461373 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 -681.7611 -681.7241 -681.3585 -531.4726 -531.0353 -531.0124 -531.0038 -530.9567 -192.3033 -35.6792 -34.4354 -34.2963 -31.8127 -31.2399 -31.0967 -30.7750 -30.6145 -17.8667 -17.7313 -16.9909 -16.9484 -16.8042 -16.6909 -15.9660 -15.2944 -15.0104 -13.8518 -13.5319 -13.1247 -12.7970 -12.7042 -12.4825 -12.4607 -12.0353 -11.8339 -11.4758 -11.3767 -10.9475 -10.8255 -10.6842 -10.6094 2.6433 3.0052 3.8307 4.0000 5.5540 5.9165 6.6200 7.4789 7.7981 8.1602 8.2776 8.8652 9.7232 10.3244 10.9480 13.0081 14.1687 15.1223 21.6880 22.3334 22.3409 23.1267 23.9083 24.0585 24.6081 24.8576 25.3145 26.0196 26.2277 26.5054 27.1201 27.8827 28.2068 29.6798 29.8717 30.1907 30.8202 31.2201 31.3350 31.8440 31.9048 32.3013 32.4917 32.7731 33.5043 33.6548 33.7875 34.2537 34.6166 34.9831 35.5332 35.6612 36.3949 36.7522 37.4636 37.5202 40.1270 40.2503 41.0165 42.1274 45.1331 45.8759 45.9673 46.8941 47.2394 47.5092 47.5276 47.6082 47.7571 47.8482 47.9548 48.1344 48.3859 48.6694 48.7623 48.8851 49.0831 49.1698 49.6124 51.6209 52.1515 52.6850 52.8387 53.6399 56.0131 56.7778 59.1941 65.5803 66.0126 66.9185 67.5430 67.8940 68.2931 69.2394 69.6055 72.7744 72.8347 73.8165 74.0901 75.5714 79.0458 82.1582 88.4473 88.9327 89.7020 270.1079 687.4747 688.7348 692.7888 694.0864 697.7319 890.4755 891.8643 899.9368 -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 0.508739 -0.861301 0.442111 -0.843215 0.436665 0.467128 0.465915 -0.810400 0.511867 -0.866002 0.465730 0.436081 -0.843945 0.465659 0.432624 0.735848 -0.407679 -0.352533 -0.383292 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 0.4913 8.8613 0.5579 8.8432 0.5633 0.5329 0.5341 8.8104 0.4881 8.8660 0.5343 0.5639 8.8439 0.5343 0.5674 4.2642 9.4077 9.3525 9.3833 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 0.5087 -0.8613 0.4421 -0.8432 0.4367 0.4671 0.4659 -0.8104 0.5119 -0.8660 0.4657 0.4361 -0.8439 0.4657 0.4326 0.7358 -0.4077 -0.3525 -0.3833 0.7657 1.7040 0.7868 1.7090 0.7913 0.8049 0.7926 1.8238 0.7616 1.6896 0.8071 0.7915 1.6985 0.7908 0.7939 3.6122 1.0018 1.0627 1.0322 0.7657 1.7040 0.7868 1.7090 0.7913 0.8049 0.7926 1.8238 0.7616 1.6896 0.8071 0.7915 1.6985 0.7908 0.7939 3.6122 1.0018 1.0627 1.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5404 0.2193 0.7852 0.6470 0.2244 0.7909 0.7135 0.1629 0.1567 0.5314 0.6980 0.6433 0.7903 0.7160 0.7947 0.8874 1.0257 0.9168 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006828771 -705.343328100216 0.89994 -0.86693 0.03301 9.96770 -8.97123 0.99646 -7.49029 6.42140 -1.06889 1.46169 3.71533