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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2963,.3884,.1998;.4803,.396,1.36;1.5523,1.6999,-.1745;2.4215,-.3475,.4244;.5304,-.263,-.9362;.4361,-1.2846,-.8558;-.3776,.166,-1.1506;.1961,3.0387,-.7465;-1.1758,.0837,1.5221;-2.0725,-1.9162,1.2142;-1.706,.8717,-1.2974;-2.1834,.7161,-.4716;.2422,-2.7431,-.6133;-.536,-2.8648,-.0135;-1.4661,1.8256,-1.3093;1.0085,-3.0858,-.146;-2.1249,-.1367,1.4585;-2.5339,.2169,2.2511;-.6053,3.3434,-1.1924;-.3111,3.6609,-2.0488;-1.9067,-2.8424,.9515;-2.6819,-3.1184,.4577; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 681.3755275769 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 1.945e-02 Time for diagonalization 0.009 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 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2963,.3884,.1998;.4803,.396,1.36;1.5523,1.6999,-.1745;2.4215,-.3475,.4244;.5304,-.263,-.9362;.4361,-1.2846,-.8558;-.3776,.166,-1.1506;.1961,3.0387,-.7465;-1.1758,.0837,1.5221;-2.0725,-1.9162,1.2142;-1.706,.8717,-1.2974;-2.1834,.7161,-.4716;.2422,-2.7431,-.6133;-.536,-2.8648,-.0135;-1.4661,1.8256,-1.3093;1.0085,-3.0858,-.146;-2.1249,-.1367,1.4585;-2.5339,.2169,2.2511;-.6053,3.3434,-1.1924;-.3111,3.6609,-2.0488;-1.9067,-2.8424,.9515;-2.6819,-3.1184,.4577; -781.69284814 681.37552758 -1463.06837572 -2441.44334598 978.37497026 -1558.69767461 777.00482647 2.00603345 45.999949583521 45.999949583521 91.999899167041 -49.231168242154 -4.187095322291 -53.418263564445 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8649 -681.6502 -681.2973 -531.3271 -531.3039 -530.8672 -530.8511 -530.7984 -530.7413 -192.2752 -35.6688 -34.4379 -34.2738 -31.6762 -31.3229 -31.0436 -30.8894 -30.5555 -30.4050 -17.8100 -17.6438 -17.3284 -16.8467 -16.7990 -16.7298 -16.5823 -15.9063 -15.2862 -14.9468 -13.7404 -13.6792 -13.2192 -12.8419 -12.8383 -12.5507 -12.4645 -12.2843 -11.9397 -11.7364 -11.4949 -11.4025 -11.1071 -10.6764 -10.6575 -10.5575 -10.4416 2.3325 3.1914 3.4757 4.0762 5.0155 5.7449 6.3150 6.7742 7.3239 7.6580 8.2078 8.4535 8.7172 9.0821 9.7556 10.6131 11.6234 12.7284 14.1230 15.0858 21.2040 22.2476 22.7639 23.1595 23.3121 23.6388 24.3144 24.6988 24.7641 25.3413 25.7241 25.9358 26.3082 26.4865 26.9752 27.8227 28.2385 28.7830 29.4681 29.7635 30.0179 30.4246 31.0022 31.1357 31.4059 32.0213 32.3591 32.7408 33.0649 33.3098 33.5904 33.7499 33.9585 34.3414 34.6686 35.1708 35.3841 35.8107 36.5183 36.8240 37.0531 37.6667 38.3942 40.0141 40.8022 41.4850 41.9738 45.0712 45.9716 46.1228 46.9031 47.3860 47.4118 47.6956 47.7113 47.7716 47.7886 47.9140 47.9387 48.1872 48.2535 48.3807 48.6417 48.8303 48.8916 49.0440 49.4289 49.6164 51.1529 51.7592 52.3247 52.5395 53.2914 53.5619 53.7871 54.6751 56.1994 59.7106 65.9119 66.6886 67.3573 67.6125 67.8763 68.5751 69.1823 69.5346 69.7212 72.9455 73.2146 73.7343 74.4409 75.4235 76.5218 79.7007 82.1516 88.0002 89.0013 89.9210 270.4246 688.2784 688.4227 691.4162 693.8820 694.8534 698.2869 890.3050 891.4999 899.3800 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.744152 -0.408210 -0.379390 -0.348975 -0.809611 0.518956 0.503202 0.461149 0.476896 0.457158 -0.881307 0.444129 -0.870714 0.468039 0.462576 0.444289 -0.876583 0.439687 -0.845345 0.432548 -0.861407 0.428763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2558 9.4082 9.3794 9.3490 8.8096 0.4810 0.4968 0.5389 0.5231 0.5428 8.8813 0.5559 8.8707 0.5320 0.5374 0.5557 8.8766 0.5603 8.8453 0.5675 8.8614 0.5712 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7442 -0.4082 -0.3794 -0.3490 -0.8096 0.5190 0.5032 0.4611 0.4769 0.4572 -0.8813 0.4441 -0.8707 0.4680 0.4626 0.4443 -0.8766 0.4397 -0.8453 0.4325 -0.8614 0.4288 3.5922 1.0022 1.0357 1.0642 1.8236 0.7529 0.7716 0.7950 0.7883 0.8106 1.6878 0.8107 1.6909 0.8058 0.8100 0.7860 1.6840 0.7897 1.6941 0.7941 1.6758 0.7967 3.5922 1.0022 1.0357 1.0642 1.8236 0.7529 0.7716 0.7950 0.7883 0.8106 1.6878 0.8107 1.6909 0.8058 0.8100 0.7860 1.6840 0.7897 1.6941 0.7941 1.6758 0.7967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8425 0.9288 1.0281 0.7170 0.1178 0.5207 0.5280 0.2248 0.2362 0.7213 0.6613 0.1292 0.6806 0.7365 0.6589 0.6343 0.7820 0.1693 0.1504 0.7885 0.7952 0.7972 0 1 0 2 0 3 0 4 1 8 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008445510 -781.621967548436 -16.06258 14.26978 -1.79280 -4.63240 4.49252 -0.13988 -3.12226 3.30099 0.17874 1.80711 4.59331 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2961,.3875,.1983;.4791,.3972,1.3578;1.5539,1.6986,-.1774;2.4205,-.3489,.4247;.5306,-.2638,-.9375;.4367,-1.2852,-.8567;-.378,.1642,-1.1514;.1978,3.0364,-.7445;-1.1777,.0872,1.523;-2.0722,-1.9131,1.2094;-1.7065,.871,-1.299;-2.185,.7148,-.474;.2435,-2.7442,-.6134;-.5343,-2.8643,-.0129;-1.4659,1.8248,-1.3074;1.011,-3.0852,-.147;-2.1268,-.1327,1.4585;-2.5369,.2184,2.2515;-.6046,3.3418,-1.188;-.3125,3.6611,-2.0442;-1.9051,-2.84,.9507;-2.6811,-3.1208,.4628; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 681.4389576664 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 1.945e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.020 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2961,.3875,.1983;.4791,.3972,1.3578;1.5539,1.6986,-.1774;2.4205,-.3489,.4247;.5306,-.2638,-.9375;.4367,-1.2852,-.8567;-.378,.1642,-1.1514;.1978,3.0364,-.7445;-1.1777,.0872,1.523;-2.0722,-1.9131,1.2094;-1.7065,.871,-1.299;-2.185,.7148,-.474;.2435,-2.7442,-.6134;-.5343,-2.8643,-.0129;-1.4659,1.8248,-1.3074;1.011,-3.0852,-.147;-2.1268,-.1327,1.4585;-2.5369,.2184,2.2515;-.6046,3.3418,-1.188;-.3125,3.6611,-2.0442;-1.9051,-2.84,.9507;-2.6811,-3.1208,.4628; -781.69286819 681.43895767 -1463.13182586 -2441.56958546 978.43775960 -1558.70119665 777.00832846 2.00602894 45.999946982595 45.999946982595 91.999893965190 -49.231607695530 -4.187119240211 -53.418726935741 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8653 -681.6475 -681.3001 -531.3239 -531.3094 -530.8631 -530.8487 -530.8041 -530.7397 -192.2760 -35.6680 -34.4358 -34.2751 -31.6803 -31.3219 -31.0442 -30.8919 -30.5589 -30.4064 -17.8127 -17.6460 -17.3316 -16.8531 -16.7988 -16.7344 -16.5781 -15.9071 -15.2856 -14.9462 -13.7376 -13.6784 -13.2195 -12.8417 -12.8377 -12.5514 -12.4642 -12.2839 -11.9389 -11.7377 -11.4959 -11.4037 -11.1063 -10.6766 -10.6583 -10.5606 -10.4406 2.3337 3.1965 3.4777 4.0792 5.0184 5.7492 6.3166 6.7745 7.3254 7.6569 8.2123 8.4552 8.7186 9.0815 9.7507 10.6143 11.6224 12.7243 14.1197 15.0856 21.2152 22.2488 22.7696 23.1626 23.3174 23.6458 24.3135 24.6957 24.7717 25.3317 25.7245 25.9352 26.3136 26.4889 26.9717 27.8280 28.2282 28.7854 29.4733 29.7624 30.0128 30.4330 31.0149 31.1351 31.4009 32.0305 32.3604 32.7380 33.0645 33.3122 33.5965 33.7510 33.9593 34.3439 34.6717 35.1675 35.3850 35.8095 36.5168 36.8252 37.0525 37.6671 38.3873 40.0190 40.8014 41.4857 41.9653 45.0706 45.9700 46.1164 46.9038 47.3925 47.4141 47.6965 47.7124 47.7724 47.7882 47.9135 47.9359 48.1820 48.2537 48.3756 48.6414 48.8299 48.8936 49.0407 49.4304 49.6162 51.1554 51.7687 52.3263 52.5329 53.2921 53.5721 53.7893 54.6803 56.2044 59.7209 65.9321 66.6854 67.3633 67.6249 67.8827 68.5891 69.1988 69.5337 69.7158 72.9642 73.2179 73.7374 74.4412 75.4109 76.5177 79.6876 82.1594 87.9946 88.9993 89.9145 270.4260 688.2847 688.4208 691.4181 693.8809 694.8575 698.2834 890.3010 891.5003 899.3767 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.744081 -0.408168 -0.379737 -0.348896 -0.809259 0.518900 0.503204 0.461263 0.476878 0.457085 -0.881216 0.444087 -0.870738 0.468226 0.462506 0.444295 -0.876597 0.439756 -0.845521 0.432534 -0.861650 0.428966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2559 9.4082 9.3797 9.3489 8.8093 0.4811 0.4968 0.5387 0.5231 0.5429 8.8812 0.5559 8.8707 0.5318 0.5375 0.5557 8.8766 0.5602 8.8455 0.5675 8.8616 0.5710 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7441 -0.4082 -0.3797 -0.3489 -0.8093 0.5189 0.5032 0.4613 0.4769 0.4571 -0.8812 0.4441 -0.8707 0.4682 0.4625 0.4443 -0.8766 0.4398 -0.8455 0.4325 -0.8616 0.4290 3.5922 1.0022 1.0352 1.0643 1.8241 0.7530 0.7716 0.7949 0.7883 0.8107 1.6879 0.8107 1.6910 0.8055 0.8101 0.7860 1.6839 0.7897 1.6939 0.7941 1.6755 0.7966 3.5922 1.0022 1.0352 1.0643 1.8241 0.7530 0.7716 0.7949 0.7883 0.8107 1.6879 0.8107 1.6910 0.8055 0.8101 0.7860 1.6839 0.7897 1.6939 0.7941 1.6755 0.7966 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8428 0.9281 1.0282 0.7174 0.1176 0.5207 0.5281 0.2250 0.2362 0.7209 0.6615 0.1291 0.6807 0.7367 0.6589 0.6343 0.7820 0.1690 0.1505 0.7884 0.7952 0.7971 0 1 0 2 0 3 0 4 1 8 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008446603 -781.621981895206 -16.06272 14.26740 -1.79532 -4.62996 4.48445 -0.14552 -3.10717 3.29038 0.18321 1.81050 4.60193 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2957,.3849,.1944;.476,.3997,1.3518;1.559,1.6949,-.184;2.4176,-.3537,.4254;.531,-.2655,-.9414;.4373,-1.2866,-.8605;-.3778,.162,-1.155;.2007,3.029,-.7381;-1.1837,.099,1.5226;-2.0701,-1.9066,1.2061;-1.708,.8679,-1.3018;-2.1874,.7139,-.4768;.2479,-2.7463,-.6142;-.5314,-2.8659,-.0155;-1.4649,1.8212,-1.3075;1.0164,-3.0833,-.1466;-2.1316,-.1248,1.4571;-2.5456,.2221,2.2498;-.6039,3.3374,-1.1757;-.3163,3.6628,-2.031;-1.8993,-2.8333,.9501;-2.6789,-3.124,.4743; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 681.6414624778 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 1.946e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.027 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2957,.3849,.1944;.476,.3997,1.3518;1.559,1.6949,-.184;2.4176,-.3537,.4254;.531,-.2655,-.9414;.4373,-1.2866,-.8605;-.3778,.162,-1.155;.2007,3.029,-.7381;-1.1837,.099,1.5226;-2.0701,-1.9066,1.2061;-1.708,.8679,-1.3018;-2.1874,.7139,-.4768;.2479,-2.7463,-.6142;-.5314,-2.8659,-.0155;-1.4649,1.8212,-1.3075;1.0164,-3.0833,-.1466;-2.1316,-.1248,1.4571;-2.5456,.2221,2.2498;-.6039,3.3374,-1.1757;-.3163,3.6628,-2.031;-1.8993,-2.8333,.9501;-2.6789,-3.124,.4743; -781.69291998 681.64146248 -1463.33438246 -2441.98023252 978.64585006 -1558.70130478 777.00838480 2.00602894 45.999942177743 45.999942177743 91.999884355485 -49.231735300680 -4.187130179370 -53.418865480050 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8624 -681.6441 -681.3024 -531.3218 -531.3145 -530.8563 -530.8403 -530.8014 -530.7344 -192.2756 -35.6652 -34.4316 -34.2752 -31.6830 -31.3206 -31.0392 -30.8892 -30.5552 -30.4034 -17.8153 -17.6479 -17.3362 -16.8563 -16.7918 -16.7382 -16.5693 -15.9061 -15.2836 -14.9435 -13.7304 -13.6742 -13.2191 -12.8404 -12.8360 -12.5492 -12.4605 -12.2785 -11.9343 -11.7380 -11.4953 -11.4031 -11.1052 -10.6748 -10.6561 -10.5560 -10.4368 2.3364 3.2015 3.4805 4.0819 5.0240 5.7574 6.3206 6.7782 7.3299 7.6568 8.2165 8.4580 8.7247 9.0825 9.7477 10.6212 11.6192 12.7185 14.1227 15.0857 21.2338 22.2538 22.7826 23.1703 23.3233 23.6567 24.3092 24.6950 24.7891 25.3153 25.7249 25.9300 26.3088 26.4885 26.9667 27.8352 28.2245 28.7851 29.4821 29.7669 30.0118 30.4498 31.0205 31.1348 31.3912 32.0463 32.3615 32.7359 33.0663 33.3141 33.6061 33.7632 33.9649 34.3461 34.6860 35.1705 35.3869 35.8090 36.5212 36.8273 37.0491 37.6675 38.3696 40.0295 40.8083 41.4853 41.9547 45.0761 45.9687 46.1044 46.9095 47.4062 47.4210 47.6963 47.7159 47.7766 47.7965 47.9124 47.9395 48.1819 48.2564 48.3744 48.6439 48.8408 48.8987 49.0362 49.4350 49.6208 51.1668 51.7819 52.3269 52.5278 53.2985 53.5925 53.7971 54.6917 56.2155 59.7387 65.9701 66.6834 67.3676 67.6339 67.8791 68.5902 69.2169 69.5250 69.6994 72.9899 73.1999 73.7484 74.4407 75.4026 76.4998 79.6686 82.1783 87.9901 88.9967 89.9063 270.4304 688.3002 688.4128 691.4170 693.8829 694.8557 698.2758 890.2974 891.5057 899.3767 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.744046 -0.408021 -0.380362 -0.348851 -0.808741 0.518942 0.503194 0.461497 0.476860 0.457128 -0.881116 0.444106 -0.870879 0.468676 0.462152 0.444361 -0.876389 0.439773 -0.845790 0.432406 -0.862039 0.429048 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2560 9.4080 9.3804 9.3489 8.8087 0.4811 0.4968 0.5385 0.5231 0.5429 8.8811 0.5559 8.8709 0.5313 0.5378 0.5556 8.8764 0.5602 8.8458 0.5676 8.8620 0.5710 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7440 -0.4080 -0.3804 -0.3489 -0.8087 0.5189 0.5032 0.4615 0.4769 0.4571 -0.8811 0.4441 -0.8709 0.4687 0.4622 0.4444 -0.8764 0.4398 -0.8458 0.4324 -0.8620 0.4290 3.5923 1.0023 1.0345 1.0644 1.8247 0.7530 0.7718 0.7949 0.7882 0.8107 1.6881 0.8107 1.6910 0.8050 0.8104 0.7860 1.6840 0.7897 1.6937 0.7942 1.6747 0.7965 3.5923 1.0023 1.0345 1.0644 1.8247 0.7530 0.7718 0.7949 0.7882 0.8107 1.6881 0.8107 1.6910 0.8050 0.8104 0.7860 1.6840 0.7897 1.6937 0.7942 1.6747 0.7965 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8434 0.9266 1.0282 0.7182 0.1171 0.5207 0.5282 0.2251 0.2362 0.7202 0.6620 0.1290 0.6808 0.7366 0.6591 0.6343 0.7818 0.1684 0.1507 0.7883 0.7953 0.7970 0 1 0 2 0 3 0 4 1 8 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008450021 -781.621988600954 -16.06739 14.26246 -1.80493 -4.61369 4.46298 -0.15071 -3.07157 3.26451 0.19294 1.82146 4.62979 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2953,.3826,.1903;.4734,.4019,1.3458;1.5623,1.6913,-.1909;2.4157,-.3573,.4253;.5312,-.2682,-.9456;.4395,-1.2894,-.8642;-.3787,.1575,-1.1576;.2018,3.0226,-.7311;-1.189,.1044,1.5217;-2.0674,-1.9006,1.2052;-1.7082,.8663,-1.3049;-2.1896,.7086,-.4816;.2504,-2.7486,-.6152;-.5265,-2.8637,-.0127;-1.465,1.8196,-1.3041;1.0207,-3.0817,-.1479;-2.137,-.1177,1.4537;-2.5527,.228,2.2461;-.6037,3.3341,-1.165;-.3178,3.667,-2.0182;-1.8953,-2.8277,.9519;-2.6769,-3.1243,.4823; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 681.8167817297 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2953,.3826,.1903;.4734,.4019,1.3458;1.5623,1.6913,-.1909;2.4157,-.3573,.4253;.5312,-.2682,-.9456;.4395,-1.2894,-.8642;-.3787,.1575,-1.1576;.2018,3.0226,-.7311;-1.189,.1044,1.5217;-2.0674,-1.9006,1.2052;-1.7082,.8663,-1.3049;-2.1896,.7086,-.4816;.2504,-2.7486,-.6152;-.5265,-2.8637,-.0127;-1.465,1.8196,-1.3041;1.0207,-3.0817,-.1479;-2.137,-.1177,1.4537;-2.5527,.228,2.2461;-.6037,3.3341,-1.165;-.3178,3.667,-2.0182;-1.8953,-2.8277,.9519;-2.6769,-3.1243,.4823; -781.69297814 681.81678173 -1463.50975987 -2442.33156967 978.82180980 -1558.70011629 777.00713815 2.00603063 45.999940327981 45.999940327981 91.999880655961 -49.231566040816 -4.187130582324 -53.418696623140 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8637 -681.6437 -681.3051 -531.3284 -531.3133 -530.8510 -530.8430 -530.8039 -530.7300 -192.2765 -35.6663 -34.4320 -34.2765 -31.6838 -31.3260 -31.0355 -30.8859 -30.5536 -30.4005 -17.8172 -17.6473 -17.3411 -16.8599 -16.7878 -16.7394 -16.5603 -15.9071 -15.2843 -14.9439 -13.7307 -13.6732 -13.2191 -12.8432 -12.8363 -12.5506 -12.4574 -12.2789 -11.9354 -11.7384 -11.4961 -11.4040 -11.1091 -10.6734 -10.6528 -10.5589 -10.4323 2.3330 3.2060 3.4779 4.0784 5.0303 5.7639 6.3146 6.7807 7.3294 7.6553 8.2260 8.4552 8.7293 9.0785 9.7454 10.6226 11.6132 12.7171 14.1267 15.0836 21.2458 22.2604 22.7897 23.1640 23.3192 23.6688 24.3138 24.6933 24.7935 25.3061 25.7244 25.9273 26.3078 26.4802 26.9621 27.8383 28.2174 28.7933 29.4925 29.7670 29.9954 30.4626 31.0310 31.1389 31.3802 32.0591 32.3646 32.7314 33.0609 33.3198 33.6078 33.7663 33.9668 34.3482 34.6920 35.1681 35.3874 35.8076 36.5198 36.8286 37.0488 37.6665 38.3521 40.0387 40.8052 41.4803 41.9388 45.0766 45.9645 46.0971 46.9070 47.4090 47.4209 47.6935 47.7191 47.7830 47.7982 47.9144 47.9419 48.1758 48.2637 48.3694 48.6431 48.8418 48.9108 49.0345 49.4417 49.6276 51.1763 51.7937 52.3227 52.5212 53.2941 53.6040 53.8062 54.7043 56.2295 59.7419 65.9965 66.6838 67.3664 67.6248 67.8954 68.5945 69.2132 69.5222 69.6863 73.0080 73.1986 73.7506 74.4210 75.3425 76.4865 79.6554 82.1873 87.9877 88.9983 89.9000 270.4311 688.3113 688.4011 691.4172 693.8830 694.8625 698.2766 890.2963 891.5106 899.3784 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.743901 -0.407941 -0.380457 -0.349009 -0.808467 0.518823 0.503171 0.461734 0.476751 0.456993 -0.881330 0.444180 -0.870644 0.468775 0.462143 0.444358 -0.876104 0.439930 -0.846161 0.432382 -0.862221 0.429194 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2561 9.4079 9.3805 9.3490 8.8085 0.4812 0.4968 0.5383 0.5232 0.5430 8.8813 0.5558 8.8706 0.5312 0.5379 0.5556 8.8761 0.5601 8.8462 0.5676 8.8622 0.5708 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7439 -0.4079 -0.3805 -0.3490 -0.8085 0.5188 0.5032 0.4617 0.4768 0.4570 -0.8813 0.4442 -0.8706 0.4688 0.4621 0.4444 -0.8761 0.4399 -0.8462 0.4324 -0.8622 0.4292 3.5925 1.0024 1.0345 1.0642 1.8251 0.7531 0.7718 0.7948 0.7882 0.8108 1.6880 0.8106 1.6915 0.8048 0.8104 0.7860 1.6845 0.7896 1.6933 0.7942 1.6743 0.7965 3.5925 1.0024 1.0345 1.0642 1.8251 0.7531 0.7718 0.7948 0.7882 0.8108 1.6880 0.8106 1.6915 0.8048 0.8104 0.7860 1.6845 0.7896 1.6933 0.7942 1.6743 0.7965 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8440 0.9260 1.0279 0.7185 0.1166 0.5206 0.5282 0.2254 0.2362 0.7195 0.6625 0.1290 0.6809 0.7365 0.6590 0.6345 0.7818 0.1680 0.1508 0.7881 0.7953 0.7968 0 1 0 2 0 3 0 4 1 8 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008454658 -781.621990382123 -16.06540 14.25830 -1.80710 -4.60011 4.44569 -0.15442 -3.02955 3.23633 0.20678 1.82544 4.63989 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2954,.3811,.1877;.4726,.4021,1.3424;1.5642,1.6889,-.194;2.4149,-.3599,.4242;.5313,-.2698,-.9484;.4395,-1.2912,-.8668;-.3784,.1565,-1.1603;.2007,3.0201,-.7257;-1.192,.1085,1.5193;-2.0665,-1.8984,1.2066;-1.708,.8651,-1.3063;-2.1898,.7054,-.4836;.2517,-2.7495,-.615;-.525,-2.8631,-.0119;-1.4651,1.8185,-1.3041;1.0217,-3.0809,-.1458;-2.1393,-.1164,1.4525;-2.5559,.234,2.2424;-.6048,3.3329,-1.1588;-.3185,3.6698,-2.0102;-1.8933,-2.826,.9557;-2.673,-3.1228,.4836; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 681.8919977133 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 0.022 sec Total time needed 0.033 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2954,.3811,.1877;.4726,.4021,1.3424;1.5642,1.6889,-.194;2.4149,-.3599,.4242;.5313,-.2698,-.9484;.4395,-1.2912,-.8668;-.3784,.1565,-1.1603;.2007,3.0201,-.7257;-1.192,.1085,1.5193;-2.0665,-1.8984,1.2066;-1.708,.8651,-1.3063;-2.1898,.7054,-.4836;.2517,-2.7495,-.615;-.525,-2.8631,-.0119;-1.4651,1.8185,-1.3041;1.0217,-3.0809,-.1458;-2.1393,-.1164,1.4525;-2.5559,.234,2.2424;-.6048,3.3329,-1.1588;-.3185,3.6698,-2.0102;-1.8933,-2.826,.9557;-2.673,-3.1228,.4836; -781.69299367 681.89199771 -1463.58499139 -2442.47791874 978.89292736 -1558.70041878 777.00742510 2.00603028 45.999941264616 45.999941264616 91.999882529232 -49.231589860656 -4.187136438961 -53.418726299617 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8638 -681.6461 -681.3048 -531.3341 -531.3117 -530.8520 -530.8461 -530.8013 -530.7302 -192.2761 -35.6678 -34.4341 -34.2762 -31.6826 -31.3313 -31.0370 -30.8868 -30.5554 -30.4012 -17.8165 -17.6470 -17.3428 -16.8557 -16.7892 -16.7396 -16.5626 -15.9075 -15.2859 -14.9448 -13.7350 -13.6750 -13.2216 -12.8455 -12.8380 -12.5510 -12.4577 -12.2814 -11.9378 -11.7385 -11.4966 -11.4040 -11.1133 -10.6731 -10.6536 -10.5587 -10.4330 2.3310 3.2060 3.4763 4.0816 5.0295 5.7622 6.3126 6.7803 7.3313 7.6563 8.2262 8.4505 8.7300 9.0749 9.7474 10.6214 11.6079 12.7200 14.1351 15.0826 21.2477 22.2612 22.7932 23.1582 23.3120 23.6716 24.3148 24.6955 24.7906 25.3091 25.7241 25.9291 26.3109 26.4809 26.9649 27.8408 28.2108 28.7940 29.4948 29.7702 29.9978 30.4672 31.0209 31.1414 31.3772 32.0574 32.3582 32.7296 33.0595 33.3265 33.6087 33.7715 33.9637 34.3458 34.6970 35.1700 35.3854 35.8072 36.5198 36.8273 37.0479 37.6656 38.3394 40.0406 40.8052 41.4778 41.9385 45.0766 45.9659 46.0982 46.9086 47.4010 47.4181 47.6923 47.7165 47.7810 47.7962 47.9114 47.9421 48.1752 48.2643 48.3684 48.6407 48.8400 48.9129 49.0368 49.4392 49.6281 51.1780 51.7897 52.3211 52.5220 53.2927 53.6079 53.8104 54.7095 56.2350 59.7349 65.9978 66.6888 67.3689 67.6323 67.8942 68.5860 69.2122 69.5162 69.6828 73.0099 73.2138 73.7544 74.4081 75.3201 76.4711 79.6532 82.1890 87.9928 89.0019 89.9018 270.4306 688.3161 688.3962 691.4125 693.8855 694.8594 698.2752 890.3001 891.5159 899.3843 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.743833 -0.407881 -0.380227 -0.349192 -0.808647 0.518821 0.503153 0.461793 0.476699 0.457068 -0.881386 0.444101 -0.870480 0.468570 0.462152 0.444454 -0.876006 0.440056 -0.846255 0.432403 -0.862101 0.429074 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2562 9.4079 9.3802 9.3492 8.8086 0.4812 0.4968 0.5382 0.5233 0.5429 8.8814 0.5559 8.8705 0.5314 0.5378 0.5555 8.8760 0.5599 8.8463 0.5676 8.8621 0.5709 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7438 -0.4079 -0.3802 -0.3492 -0.8086 0.5188 0.5032 0.4618 0.4767 0.4571 -0.8814 0.4441 -0.8705 0.4686 0.4622 0.4445 -0.8760 0.4401 -0.8463 0.4324 -0.8621 0.4291 3.5926 1.0025 1.0348 1.0640 1.8249 0.7530 0.7718 0.7948 0.7883 0.8107 1.6879 0.8108 1.6917 0.8051 0.8104 0.7860 1.6847 0.7895 1.6932 0.7942 1.6745 0.7965 3.5926 1.0025 1.0348 1.0640 1.8249 0.7530 0.7718 0.7948 0.7883 0.8107 1.6879 0.8108 1.6917 0.8051 0.8104 0.7860 1.6847 0.7895 1.6932 0.7942 1.6745 0.7965 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8443 0.9262 1.0276 0.7183 0.1164 0.5206 0.5283 0.2254 0.2362 0.7194 0.6627 0.1289 0.6809 0.7363 0.6590 0.6347 0.7817 0.1680 0.1508 0.7880 0.7953 0.7969 0 1 0 2 0 3 0 4 1 8 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008457119 -781.621995196132 -16.06659 14.25866 -1.80793 -4.58111 4.43637 -0.14473 -3.01120 3.21710 0.20589 1.82536 4.63970 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2954,.3811,.1877;.4726,.4021,1.3424;1.5642,1.6889,-.194;2.4149,-.3599,.4242;.5313,-.2698,-.9484;.4395,-1.2912,-.8668;-.3784,.1565,-1.1603;.2007,3.0201,-.7257;-1.192,.1085,1.5193;-2.0665,-1.8984,1.2066;-1.708,.8651,-1.3063;-2.1898,.7054,-.4836;.2517,-2.7495,-.615;-.525,-2.8631,-.0119;-1.4651,1.8185,-1.3041;1.0217,-3.0809,-.1458;-2.1393,-.1164,1.4525;-2.5559,.234,2.2424;-.6048,3.3329,-1.1588;-.3185,3.6698,-2.0102;-1.8933,-2.826,.9557;-2.673,-3.1228,.4836; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 681.8919977133 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.2954,.3811,.1877;.4726,.4021,1.3424;1.5642,1.6889,-.194;2.4149,-.3599,.4242;.5313,-.2698,-.9484;.4395,-1.2912,-.8668;-.3784,.1565,-1.1603;.2007,3.0201,-.7257;-1.192,.1085,1.5193;-2.0665,-1.8984,1.2066;-1.708,.8651,-1.3063;-2.1898,.7054,-.4836;.2517,-2.7495,-.615;-.525,-2.8631,-.0119;-1.4651,1.8185,-1.3041;1.0217,-3.0809,-.1458;-2.1393,-.1164,1.4525;-2.5559,.234,2.2424;-.6048,3.3329,-1.1588;-.3185,3.6698,-2.0102;-1.8933,-2.826,.9557;-2.673,-3.1228,.4836; -781.69299273 681.89199771 -1463.58499044 -2442.47788148 978.89289103 -1558.70035948 777.00736675 2.00603035 45.999941264163 45.999941264163 91.999882528326 -49.231588037940 -4.187136430189 -53.418724468129 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8636 -681.6473 -681.3046 -531.3349 -531.3100 -530.8515 -530.8468 -530.8004 -530.7303 -192.2763 -35.6679 -34.4343 -34.2762 -31.6823 -31.3315 -31.0370 -30.8867 -30.5554 -30.4012 -17.8165 -17.6467 -17.3429 -16.8558 -16.7890 -16.7396 -16.5626 -15.9075 -15.2860 -14.9448 -13.7351 -13.6750 -13.2215 -12.8455 -12.8381 -12.5511 -12.4577 -12.2815 -11.9379 -11.7384 -11.4965 -11.4038 -11.1135 -10.6729 -10.6534 -10.5587 -10.4329 2.3309 3.2060 3.4763 4.0815 5.0294 5.7621 6.3127 6.7803 7.3314 7.6563 8.2263 8.4505 8.7300 9.0749 9.7475 10.6215 11.6080 12.7200 14.1350 15.0826 21.2477 22.2612 22.7931 23.1582 23.3120 23.6716 24.3147 24.6956 24.7907 25.3090 25.7243 25.9291 26.3109 26.4809 26.9650 27.8408 28.2107 28.7939 29.4948 29.7702 29.9978 30.4672 31.0210 31.1415 31.3772 32.0575 32.3582 32.7295 33.0595 33.3265 33.6086 33.7715 33.9637 34.3457 34.6970 35.1699 35.3854 35.8072 36.5198 36.8273 37.0478 37.6656 38.3394 40.0407 40.8052 41.4778 41.9386 45.0766 45.9659 46.0982 46.9086 47.4008 47.4180 47.6921 47.7166 47.7812 47.7961 47.9114 47.9421 48.1753 48.2644 48.3685 48.6407 48.8400 48.9130 49.0368 49.4393 49.6281 51.1780 51.7896 52.3211 52.5220 53.2926 53.6079 53.8104 54.7095 56.2351 59.7350 65.9979 66.6888 67.3689 67.6323 67.8942 68.5859 69.2120 69.5161 69.6828 73.0100 73.2139 73.7544 74.4080 75.3199 76.4712 79.6533 82.1892 87.9928 89.0018 89.9018 270.4304 688.3163 688.3963 691.4123 693.8856 694.8593 698.2762 890.2999 891.5158 899.3842 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.743826 -0.407878 -0.380237 -0.349189 -0.808620 0.518818 0.503147 0.461791 0.476702 0.457064 -0.881388 0.444102 -0.870494 0.468570 0.462151 0.444460 -0.876019 0.440062 -0.846248 0.432400 -0.862086 0.429068 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2562 9.4079 9.3802 9.3492 8.8086 0.4812 0.4969 0.5382 0.5233 0.5429 8.8814 0.5559 8.8705 0.5314 0.5378 0.5555 8.8760 0.5599 8.8462 0.5676 8.8621 0.5709 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 0.7438 -0.4079 -0.3802 -0.3492 -0.8086 0.5188 0.5031 0.4618 0.4767 0.4571 -0.8814 0.4441 -0.8705 0.4686 0.4622 0.4445 -0.8760 0.4401 -0.8462 0.4324 -0.8621 0.4291 3.5926 1.0025 1.0348 1.0640 1.8249 0.7530 0.7718 0.7948 0.7883 0.8107 1.6879 0.8108 1.6917 0.8051 0.8104 0.7860 1.6847 0.7895 1.6932 0.7942 1.6745 0.7965 3.5926 1.0025 1.0348 1.0640 1.8249 0.7530 0.7718 0.7948 0.7883 0.8107 1.6879 0.8108 1.6917 0.8051 0.8104 0.7860 1.6847 0.7895 1.6932 0.7942 1.6745 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8443 0.9262 1.0276 0.7183 0.1164 0.5206 0.5283 0.2253 0.2362 0.7194 0.6627 0.1289 0.6809 0.7363 0.6590 0.6347 0.7817 0.1680 0.1508 0.7880 0.7953 0.7969 0 1 0 2 0 3 0 4 1 8 4 5 4 6 5 12 6 10 7 18 8 16 9 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.008457119 -781.621994253104 -16.06659 14.25870 -1.80789 -4.58111 4.43630 -0.14481 -3.01120 3.21715 0.20594 1.82534 4.63964