Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5821,-.9469,.5631;-1.4237,-1.264,-.5158;-1.1316,.1827,1.2456;-.6138,-2.0271,1.4817;.7416,-.6849,.068;1.4188,-.6088,.7791;-.1388,-.4989,3.9921;-.0308,2.2347,-.9801;-1.113,.5583,-3.2914;1.097,2.3489,1.862;1.2104,2.4455,.8992;.6383,.6543,-3.6025;.93,-.2237,-3.2913;.2439,1.9075,1.9222;.9035,1.2567,-2.8921;.9178,1.984,-.9566;.8998,1.0512,-.6739;.4194,-1.2766,3.9334;.0684,-1.7312,3.1524;-2.0227,.4706,-2.9303;-1.9534,-.2495,-2.2953;1.1793,-1.8274,-2.3892;1.1669,-1.4846,-1.472;.3325,-2.2723,-2.4589;-1.8323,2.3257,-.9164;-2.0181,1.7603,-1.6973;-1.9541,1.7342,-.1675;2.4208,-.1465,2.1506;1.9292,-.5561,2.8794;2.1331,.7843,2.1517; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.4677074558 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 1.948e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5821,-.9469,.5631;-1.4237,-1.264,-.5158;-1.1316,.1827,1.2456;-.6138,-2.0271,1.4817;.7416,-.6849,.068;1.4188,-.6088,.7791;-.1388,-.4989,3.9921;-.0308,2.2347,-.9801;-1.113,.5583,-3.2914;1.097,2.3489,1.862;1.2104,2.4455,.8992;.6383,.6543,-3.6025;.93,-.2237,-3.2913;.2439,1.9075,1.9222;.9035,1.2567,-2.8921;.9178,1.984,-.9566;.8998,1.0512,-.6739;.4194,-1.2766,3.9334;.0684,-1.7312,3.1524;-2.0227,.4706,-2.9303;-1.9534,-.2495,-2.2953;1.1793,-1.8274,-2.3892;1.1669,-1.4846,-1.472;.3325,-2.2723,-2.4589;-1.8323,2.3257,-.9164;-2.0181,1.7603,-1.6973;-1.9541,1.7342,-.1675;2.4208,-.1465,2.1506;1.9292,-.5561,2.8794;2.1331,.7843,2.1517; -1010.05326669 1077.46770746 -2087.52097414 -3563.58292997 1476.06195582 -2014.05015178 1003.99688509 2.00603227 61.000013796230 61.000013796230 122.000027592460 -64.205573509064 -5.521877191196 -69.727450700260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.3816 -678.3386 -678.3018 -527.4935 -527.1639 -527.0288 -526.8586 -526.8541 -526.8375 -526.7689 -526.6961 -526.6339 -188.6556 -32.2197 -30.9613 -30.9048 -27.5415 -27.3235 -27.1697 -27.0716 -26.8098 -26.7645 -26.6513 -26.3792 -26.1637 -14.0189 -13.2937 -12.9484 -12.8744 -12.7171 -12.6962 -12.6473 -12.5645 -12.5106 -12.4418 -11.8283 -11.6693 -10.1872 -9.9753 -9.6986 -9.5659 -9.3668 -9.3355 -9.2259 -9.1355 -9.0840 -8.9507 -8.7800 -8.5721 -8.4429 -8.2041 -7.6965 -7.2672 -7.0078 -6.8713 -6.7649 -6.7464 -6.6239 -6.5644 -6.4827 -6.4064 5.4634 6.2137 7.0271 7.7376 8.1651 8.5119 8.9625 9.6648 9.8158 9.8384 10.7317 11.0783 11.4661 11.6662 11.9008 11.9578 12.0803 12.3201 12.4891 12.8951 14.1966 16.3054 16.6001 17.4958 18.3352 25.4911 25.6503 25.8400 25.9675 26.6295 27.3083 27.5125 27.7979 27.8618 28.4765 28.7704 29.0024 29.0182 29.3990 29.5850 29.6962 30.0596 30.1832 30.4904 30.9628 31.1781 31.6120 31.7838 31.9024 32.2406 32.6962 33.0554 33.3484 33.5094 33.6852 33.8146 34.1877 34.3918 34.5473 34.8415 35.1403 35.3753 35.9754 36.0157 36.3918 36.7609 37.0341 37.1882 37.5488 37.9195 38.3921 39.0305 39.5398 39.8797 40.2101 40.7464 41.0149 41.8494 42.3869 42.6849 43.2182 43.6591 43.7727 44.8402 45.1247 46.1171 48.2711 49.5810 49.6755 50.0887 50.7388 50.9929 51.1066 51.3725 51.4753 51.5207 51.5577 51.6842 51.7527 51.8676 51.9066 51.9685 52.0187 52.0968 52.1506 52.2231 52.2495 52.3289 52.4029 52.4858 52.6894 52.8013 52.9718 53.1405 53.1872 53.4964 53.8952 54.7515 55.2461 55.8155 56.3068 57.0493 57.3341 57.6100 57.8421 58.3692 58.8903 60.0528 60.5071 66.9365 68.9041 69.3641 69.6241 70.1288 70.6747 70.8421 71.6462 71.6838 72.4224 72.9735 73.2356 74.9205 76.1850 76.8466 76.9346 77.1495 77.3388 77.5322 77.8929 78.1279 79.1493 88.5585 90.5688 92.2839 92.4260 273.9421 690.7080 692.3797 693.8451 694.8108 696.2977 696.7859 697.8178 698.9060 700.3719 893.4833 894.5334 902.0676 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.692703 -0.405156 -0.433877 -0.410629 -0.792015 0.470451 0.413736 0.436118 0.440888 -0.871939 0.440041 -0.895669 0.436399 0.419924 0.427208 -0.909474 0.443774 -0.858981 0.461040 -0.893904 0.426243 -0.871110 0.467712 0.412556 -0.885490 0.442574 0.427297 -0.890707 0.428242 0.432045 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3073 9.4052 9.4339 9.4106 8.7920 0.5295 0.5863 0.5639 0.5591 8.8719 0.5600 8.8957 0.5636 0.5801 0.5728 8.9095 0.5562 8.8590 0.5390 8.8939 0.5738 8.8711 0.5323 0.5874 8.8855 0.5574 0.5727 8.8907 0.5718 0.5680 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6927 -0.4052 -0.4339 -0.4106 -0.7920 0.4705 0.4137 0.4361 0.4409 -0.8719 0.4400 -0.8957 0.4364 0.4199 0.4272 -0.9095 0.4438 -0.8590 0.4610 -0.8939 0.4262 -0.8711 0.4677 0.4126 -0.8855 0.4426 0.4273 -0.8907 0.4282 0.4320 3.6693 0.9987 0.9661 1.0024 1.8557 0.8014 0.8109 0.8387 0.8350 1.6565 0.8285 1.6420 0.8340 0.8229 0.8334 1.6544 0.8246 1.6640 0.8039 1.6411 0.8236 1.6588 0.8016 0.8132 1.6508 0.8319 0.8175 1.6499 0.8350 0.8357 3.6693 0.9987 0.9661 1.0024 1.8557 0.8014 0.8109 0.8387 0.8350 1.6565 0.8285 1.6420 0.8340 0.8229 0.8334 1.6544 0.8246 1.6640 0.8039 1.6411 0.8236 1.6588 0.8016 0.8132 1.6508 0.8319 0.8175 1.6499 0.8350 0.8357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8992 0.8402 0.8657 0.9208 0.6299 0.1172 0.1226 0.1628 0.8080 0.6807 0.1556 0.1603 0.6754 0.7080 0.7794 0.1287 0.1222 0.6986 0.7361 0.1352 0.6931 0.7037 0.1097 0.7615 0.1579 0.6747 0.8063 0.6754 0.7705 0.7258 0.7070 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013541218 -1009.956529763154 7.50939 -8.17795 -0.66856 9.46858 -9.97441 -0.50583 -5.75396 6.64860 0.89464 1.22606 3.11639 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5834,-.9459,.564;-1.4249,-1.264,-.5145;-1.1331,.1836,1.2464;-.6143,-2.0262,1.4825;.74,-.6841,.0681;1.4179,-.6088,.7785;-.1378,-.4998,3.9937;-.0312,2.2344,-.9799;-1.1112,.5572,-3.2915;1.0943,2.349,1.8624;1.2111,2.4422,.8996;.6402,.6553,-3.6036;.9277,-.2243,-3.2929;.2424,1.9068,1.921;.9048,1.2556,-2.8913;.9176,1.9846,-.9572;.9004,1.0517,-.6746;.4212,-1.2773,3.9334;.07,-1.7319,3.1523;-2.0212,.4706,-2.9312;-1.953,-.2484,-2.2948;1.1798,-1.8267,-2.3883;1.1659,-1.4841,-1.4713;.333,-2.2717,-2.4597;-1.8324,2.3259,-.9171;-2.0186,1.7587,-1.6968;-1.9522,1.7354,-.1672;2.4202,-.1462,2.1494;1.93,-.5559,2.8791;2.1329,.7848,2.1513; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.4542011452 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 1.948e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.093 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5834,-.9459,.564;-1.4249,-1.264,-.5145;-1.1331,.1836,1.2464;-.6143,-2.0262,1.4825;.74,-.6841,.0681;1.4179,-.6088,.7785;-.1378,-.4998,3.9937;-.0312,2.2344,-.9799;-1.1112,.5572,-3.2915;1.0943,2.349,1.8624;1.2111,2.4422,.8996;.6402,.6553,-3.6036;.9277,-.2243,-3.2929;.2424,1.9068,1.921;.9048,1.2556,-2.8913;.9176,1.9846,-.9572;.9004,1.0517,-.6746;.4212,-1.2773,3.9334;.07,-1.7319,3.1523;-2.0212,.4706,-2.9312;-1.953,-.2484,-2.2948;1.1798,-1.8267,-2.3883;1.1659,-1.4841,-1.4713;.333,-2.2717,-2.4597;-1.8324,2.3259,-.9171;-2.0186,1.7587,-1.6968;-1.9522,1.7354,-.1672;2.4202,-.1462,2.1494;1.93,-.5559,2.8791;2.1329,.7848,2.1513; -1010.05326757 1077.45420115 -2087.50746872 -3563.54735385 1476.03988514 -2014.05076841 1003.99750084 2.00603166 61.000013041853 61.000013041853 122.000026083706 -64.205547743850 -5.521875709755 -69.727423453605 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.3856 -678.3404 -678.3027 -527.4993 -527.1599 -527.0318 -526.8607 -526.8561 -526.8408 -526.7724 -526.6975 -526.6366 -188.6575 -32.2224 -30.9628 -30.9087 -27.5392 -27.3263 -27.1719 -27.0739 -26.8123 -26.7672 -26.6531 -26.3812 -26.1665 -14.0216 -13.2944 -12.9509 -12.8784 -12.7176 -12.6973 -12.6505 -12.5657 -12.5116 -12.4440 -11.8315 -11.6714 -10.1896 -9.9761 -9.7007 -9.5660 -9.3665 -9.3378 -9.2277 -9.1382 -9.0850 -8.9518 -8.7834 -8.5752 -8.4453 -8.2058 -7.6992 -7.2688 -7.0076 -6.8715 -6.7681 -6.7488 -6.6263 -6.5670 -6.4850 -6.4090 5.4620 6.2101 7.0243 7.7345 8.1659 8.5110 8.9614 9.6633 9.8141 9.8386 10.7324 11.0779 11.4660 11.6640 11.9001 11.9553 12.0778 12.3173 12.4873 12.8934 14.1923 16.3038 16.6026 17.4938 18.3337 25.4883 25.6488 25.8396 25.9677 26.6294 27.3109 27.5095 27.7975 27.8600 28.4756 28.7711 29.0043 29.0163 29.4008 29.5810 29.6965 30.0582 30.1842 30.4914 30.9643 31.1764 31.6087 31.7836 31.9008 32.2374 32.6954 33.0562 33.3509 33.5092 33.6811 33.8144 34.1836 34.3868 34.5436 34.8408 35.1395 35.3747 35.9736 36.0126 36.3884 36.7549 37.0343 37.1852 37.5402 37.9121 38.3851 39.0250 39.5350 39.8787 40.2029 40.7461 41.0159 41.8478 42.3984 42.6805 43.2355 43.6722 43.7811 44.8530 45.1192 46.1249 48.2673 49.5821 49.6748 50.0840 50.7395 50.9903 51.1072 51.3711 51.4754 51.5200 51.5554 51.6832 51.7521 51.8681 51.9061 51.9674 52.0165 52.0947 52.1495 52.2230 52.2499 52.3288 52.4021 52.4889 52.6902 52.8025 52.9717 53.1381 53.1860 53.4925 53.8927 54.7473 55.2466 55.8170 56.3019 57.0484 57.3325 57.6088 57.8454 58.3628 58.8918 60.0465 60.5007 66.9357 68.9101 69.3561 69.6365 70.1326 70.6824 70.8401 71.6390 71.6712 72.4198 72.9659 73.2335 74.9190 76.2071 76.8363 76.9208 77.1530 77.3285 77.5237 77.8971 78.1360 79.1503 88.5578 90.5712 92.2848 92.4253 273.9442 690.7075 692.3788 693.8467 694.8126 696.3004 696.7793 697.8205 698.9155 700.3678 893.4793 894.5321 902.0646 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.692614 -0.405080 -0.433782 -0.410578 -0.791996 0.470469 0.413758 0.436150 0.440742 -0.872009 0.439904 -0.895568 0.436224 0.420030 0.427259 -0.909306 0.443602 -0.859016 0.461067 -0.893773 0.426186 -0.871051 0.467740 0.412463 -0.885407 0.442537 0.427262 -0.890692 0.428326 0.431925 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3074 9.4051 9.4338 9.4106 8.7920 0.5295 0.5862 0.5639 0.5593 8.8720 0.5601 8.8956 0.5638 0.5800 0.5727 8.9093 0.5564 8.8590 0.5389 8.8938 0.5738 8.8711 0.5323 0.5875 8.8854 0.5575 0.5727 8.8907 0.5717 0.5681 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6926 -0.4051 -0.4338 -0.4106 -0.7920 0.4705 0.4138 0.4361 0.4407 -0.8720 0.4399 -0.8956 0.4362 0.4200 0.4273 -0.9093 0.4436 -0.8590 0.4611 -0.8938 0.4262 -0.8711 0.4677 0.4125 -0.8854 0.4425 0.4273 -0.8907 0.4283 0.4319 3.6694 0.9987 0.9663 1.0025 1.8557 0.8013 0.8109 0.8388 0.8352 1.6565 0.8286 1.6421 0.8342 0.8229 0.8334 1.6546 0.8247 1.6639 0.8039 1.6411 0.8236 1.6588 0.8016 0.8133 1.6509 0.8320 0.8176 1.6499 0.8349 0.8358 3.6694 0.9987 0.9663 1.0025 1.8557 0.8013 0.8109 0.8388 0.8352 1.6565 0.8286 1.6421 0.8342 0.8229 0.8334 1.6546 0.8247 1.6639 0.8039 1.6411 0.8236 1.6588 0.8016 0.8133 1.6509 0.8320 0.8176 1.6499 0.8349 0.8358 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8994 0.8402 0.8658 0.9208 0.6300 0.1171 0.1227 0.1627 0.8080 0.6806 0.1557 0.1605 0.6753 0.7080 0.7792 0.1287 0.1222 0.6987 0.7359 0.1353 0.6932 0.7036 0.1098 0.7615 0.1579 0.6747 0.8064 0.6754 0.7704 0.7257 0.7071 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013542650 -1009.956533029793 7.52033 -8.18766 -0.66734 9.45636 -9.96995 -0.51360 -5.75885 6.65799 0.89914 1.23190 3.13124 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5834,-.9459,.564;-1.4249,-1.264,-.5145;-1.1331,.1836,1.2464;-.6143,-2.0262,1.4825;.74,-.6841,.0681;1.4179,-.6088,.7785;-.1378,-.4998,3.9937;-.0312,2.2344,-.9799;-1.1112,.5572,-3.2915;1.0943,2.349,1.8624;1.2111,2.4422,.8996;.6402,.6553,-3.6036;.9277,-.2243,-3.2929;.2424,1.9068,1.921;.9048,1.2556,-2.8913;.9176,1.9846,-.9572;.9004,1.0517,-.6746;.4212,-1.2773,3.9334;.07,-1.7319,3.1523;-2.0212,.4706,-2.9312;-1.953,-.2484,-2.2948;1.1798,-1.8267,-2.3883;1.1659,-1.4841,-1.4713;.333,-2.2717,-2.4597;-1.8324,2.3259,-.9171;-2.0186,1.7587,-1.6968;-1.9522,1.7354,-.1672;2.4202,-.1462,2.1494;1.93,-.5559,2.8791;2.1329,.7848,2.1513; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.4542011452 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 1.948e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.024 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.5834,-.9459,.564;-1.4249,-1.264,-.5145;-1.1331,.1836,1.2464;-.6143,-2.0262,1.4825;.74,-.6841,.0681;1.4179,-.6088,.7785;-.1378,-.4998,3.9937;-.0312,2.2344,-.9799;-1.1112,.5572,-3.2915;1.0943,2.349,1.8624;1.2111,2.4422,.8996;.6402,.6553,-3.6036;.9277,-.2243,-3.2929;.2424,1.9068,1.921;.9048,1.2556,-2.8913;.9176,1.9846,-.9572;.9004,1.0517,-.6746;.4212,-1.2773,3.9334;.07,-1.7319,3.1523;-2.0212,.4706,-2.9312;-1.953,-.2484,-2.2948;1.1798,-1.8267,-2.3883;1.1659,-1.4841,-1.4713;.333,-2.2717,-2.4597;-1.8324,2.3259,-.9171;-2.0186,1.7587,-1.6968;-1.9522,1.7354,-.1672;2.4202,-.1462,2.1494;1.93,-.5559,2.8791;2.1329,.7848,2.1513; -1010.05326078 1077.45420115 -2087.50746193 -3563.54713328 1476.03967136 -2014.05034989 1003.99708911 2.00603206 61.000013041269 61.000013041269 122.000026082538 -64.205535488144 -5.521875250285 -69.727410738429 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.3862 -678.3402 -678.3027 -527.4972 -527.1617 -527.0309 -526.8605 -526.8554 -526.8412 -526.7722 -526.6960 -526.6373 -188.6575 -32.2225 -30.9629 -30.9089 -27.5385 -27.3267 -27.1719 -27.0738 -26.8125 -26.7672 -26.6529 -26.3811 -26.1667 -14.0218 -13.2939 -12.9510 -12.8788 -12.7176 -12.6974 -12.6506 -12.5657 -12.5115 -12.4440 -11.8316 -11.6715 -10.1898 -9.9758 -9.7009 -9.5661 -9.3666 -9.3378 -9.2275 -9.1382 -9.0849 -8.9517 -8.7832 -8.5753 -8.4453 -8.2059 -7.6994 -7.2682 -7.0082 -6.8714 -6.7680 -6.7487 -6.6266 -6.5667 -6.4852 -6.4086 5.4619 6.2101 7.0243 7.7344 8.1659 8.5111 8.9613 9.6633 9.8141 9.8386 10.7324 11.0779 11.4660 11.6638 11.9001 11.9552 12.0778 12.3173 12.4874 12.8933 14.1921 16.3036 16.6025 17.4937 18.3335 25.4883 25.6489 25.8395 25.9675 26.6294 27.3109 27.5095 27.7974 27.8600 28.4755 28.7712 29.0046 29.0165 29.4008 29.5809 29.6964 30.0583 30.1842 30.4914 30.9642 31.1765 31.6087 31.7836 31.9010 32.2374 32.6955 33.0561 33.3507 33.5092 33.6812 33.8143 34.1837 34.3868 34.5437 34.8408 35.1393 35.3747 35.9735 36.0126 36.3883 36.7548 37.0344 37.1852 37.5402 37.9120 38.3851 39.0250 39.5349 39.8786 40.2028 40.7460 41.0160 41.8477 42.3985 42.6804 43.2353 43.6722 43.7810 44.8529 45.1192 46.1249 48.2671 49.5820 49.6748 50.0839 50.7399 50.9899 51.1072 51.3712 51.4755 51.5200 51.5556 51.6833 51.7521 51.8681 51.9059 51.9674 52.0164 52.0947 52.1497 52.2231 52.2498 52.3289 52.4022 52.4888 52.6903 52.8026 52.9718 53.1381 53.1859 53.4926 53.8927 54.7471 55.2466 55.8170 56.3017 57.0486 57.3326 57.6089 57.8454 58.3626 58.8919 60.0464 60.5006 66.9355 68.9099 69.3562 69.6362 70.1328 70.6824 70.8404 71.6391 71.6712 72.4198 72.9658 73.2335 74.9189 76.2066 76.8365 76.9207 77.1531 77.3289 77.5238 77.8971 78.1361 79.1501 88.5575 90.5711 92.2847 92.4253 273.9441 690.7076 692.3795 693.8470 694.8132 696.3006 696.7792 697.8211 698.9160 700.3673 893.4790 894.5322 902.0645 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.692617 -0.405078 -0.433785 -0.410576 -0.792007 0.470473 0.413745 0.436148 0.440738 -0.872031 0.439910 -0.895548 0.436213 0.420042 0.427252 -0.909298 0.443595 -0.858989 0.461057 -0.893768 0.426181 -0.871035 0.467735 0.412456 -0.885395 0.442533 0.427256 -0.890694 0.428327 0.431926 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3074 9.4051 9.4338 9.4106 8.7920 0.5295 0.5863 0.5639 0.5593 8.8720 0.5601 8.8955 0.5638 0.5800 0.5727 8.9093 0.5564 8.8590 0.5389 8.8938 0.5738 8.8710 0.5323 0.5875 8.8854 0.5575 0.5727 8.8907 0.5717 0.5681 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6926 -0.4051 -0.4338 -0.4106 -0.7920 0.4705 0.4137 0.4361 0.4407 -0.8720 0.4399 -0.8955 0.4362 0.4200 0.4273 -0.9093 0.4436 -0.8590 0.4611 -0.8938 0.4262 -0.8710 0.4677 0.4125 -0.8854 0.4425 0.4273 -0.8907 0.4283 0.4319 3.6694 0.9987 0.9663 1.0025 1.8557 0.8013 0.8109 0.8388 0.8352 1.6564 0.8286 1.6421 0.8342 0.8229 0.8334 1.6546 0.8248 1.6640 0.8039 1.6411 0.8236 1.6588 0.8016 0.8133 1.6509 0.8320 0.8176 1.6499 0.8349 0.8358 3.6694 0.9987 0.9663 1.0025 1.8557 0.8013 0.8109 0.8388 0.8352 1.6564 0.8286 1.6421 0.8342 0.8229 0.8334 1.6546 0.8248 1.6640 0.8039 1.6411 0.8236 1.6588 0.8016 0.8133 1.6509 0.8320 0.8176 1.6499 0.8349 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8994 0.8402 0.8658 0.9208 0.6300 0.1171 0.1227 0.1627 0.8080 0.6806 0.1557 0.1605 0.6753 0.7080 0.7792 0.1287 0.1222 0.6987 0.7359 0.1353 0.6933 0.7036 0.1098 0.7615 0.1579 0.6747 0.8064 0.6754 0.7704 0.7257 0.7071 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 17 28 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013542650 -1009.956526242684 7.52033 -8.18766 -0.66734 9.45636 -9.96990 -0.51354 -5.75885 6.65795 0.89910 1.23184 3.13110