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:-.8124,-1.1205,.3775;-.367,-1.0713,-.9846;-2.2149,-1.165,.3544;-.31,-2.3153,.9304;-.3806,.0406,1.1142;.4864,-.0731,1.5357;2.5827,-.269,2.9031;-.2581,2.1333,-1.2588;2.7595,-.0653,-1.3315;-1.3934,1.3877,-2.4809;-2.2277,1.4154,-1.9682;2.9187,1.4837,-.4444;2.9079,1.1397,.4582;-1.0815,.4881,-2.3407;2.0455,1.9104,-.5418;.235,2.2951,-.4279;.0658,1.4779,.0812;2.3528,-.1442,1.9828;2.543,-1.0092,1.5286;2.5508,-.965,-1.6656;1.588,-.9838,-1.7002;-2.1177,2.4522,1.3944;-1.7536,1.5925,1.6474;-1.4103,2.8071,.8382;-3.5421,1.237,-.7268;-3.194,1.7692,.0125;-3.3395,.3344,-.4535;2.656,-2.3881,.6296;2.7286,-1.9713,-.2629;1.736,-2.6752,.678; 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 1079.4554638248 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 2.053e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.050 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:-.8124,-1.1205,.3775;-.367,-1.0713,-.9846;-2.2149,-1.165,.3544;-.31,-2.3153,.9304;-.3806,.0406,1.1142;.4864,-.0731,1.5357;2.5827,-.269,2.9031;-.2581,2.1333,-1.2588;2.7595,-.0653,-1.3315;-1.3934,1.3877,-2.4809;-2.2277,1.4154,-1.9682;2.9187,1.4837,-.4444;2.9079,1.1397,.4582;-1.0815,.4881,-2.3407;2.0455,1.9104,-.5418;.235,2.2951,-.4279;.0658,1.4779,.0812;2.3528,-.1442,1.9828;2.543,-1.0092,1.5286;2.5508,-.965,-1.6656;1.588,-.9838,-1.7002;-2.1177,2.4522,1.3944;-1.7536,1.5925,1.6474;-1.4103,2.8071,.8382;-3.5421,1.237,-.7268;-3.194,1.7692,.0125;-3.3395,.3344,-.4535;2.656,-2.3881,.6296;2.7286,-1.9713,-.2629;1.736,-2.6752,.678; -1010.05693361 1079.45546382 -2089.51239743 -3568.10388769 1478.59149026 -2014.03754640 1003.98061279 2.00605223 61.000105407338 61.000105407338 122.000210814676 -64.206523128494 -5.523978992812 -69.730502121305 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 -678.1122 -678.0093 -677.9528 -527.5185 -527.0810 -527.0137 -526.8052 -526.7481 -526.7465 -526.7254 -526.7113 -526.4635 -188.3752 -31.9132 -30.6467 -30.6069 -27.6293 -27.2015 -27.0722 -26.9152 -26.8386 -26.6764 -26.4714 -26.3596 -26.1217 -13.7786 -13.5270 -12.8670 -12.7061 -12.6542 -12.6102 -12.5290 -12.4929 -12.4137 -12.2178 -11.5677 -11.4130 -10.2338 -9.7708 -9.5288 -9.3895 -9.3749 -9.3120 -9.2035 -9.0853 -8.8273 -8.7540 -8.6496 -8.2912 -8.1968 -7.9057 -7.5499 -7.2258 -6.9858 -6.8379 -6.7199 -6.6198 -6.6000 -6.4688 -6.4139 -6.3569 5.6125 6.4871 7.2863 7.9856 7.9979 8.9548 9.1505 9.3151 10.1962 10.5296 10.7743 11.1602 11.5970 11.7727 11.8984 12.0797 12.2014 12.4791 12.6245 12.8604 14.2662 16.3931 16.7983 18.0685 18.5665 25.3458 25.5130 26.2235 26.8821 27.0320 27.1252 27.3378 27.5835 27.9319 28.2465 28.7863 28.9628 29.2825 29.5567 29.7426 30.0933 30.3610 30.5864 30.7546 31.1848 31.4194 31.5384 32.0046 32.1156 32.2383 32.4680 33.1897 33.5013 33.6456 33.8452 34.1704 34.2909 34.4525 34.8320 35.3225 35.6837 35.9622 36.1290 36.3251 36.5037 36.7734 37.2459 37.4824 37.6755 37.9499 38.4243 38.8194 39.7365 40.1502 40.2653 40.7253 41.0677 41.3291 42.1020 42.7638 43.6868 44.1486 44.4915 44.8546 45.5375 46.1198 48.2481 49.4751 49.8790 50.4209 50.8569 51.1193 51.2639 51.3454 51.4622 51.5281 51.6752 51.7111 51.8135 51.8863 52.0359 52.0428 52.1621 52.2091 52.2908 52.3344 52.4123 52.4817 52.5149 52.5862 52.6733 53.2095 53.2683 53.4806 53.8512 54.0493 54.7194 55.0304 55.5280 56.2600 56.5894 56.7221 56.9553 57.3821 57.8696 58.2651 58.8004 59.7741 60.5163 66.8254 68.7218 69.1670 70.0412 70.4014 70.8697 71.4099 72.0419 72.2762 72.9161 73.1328 73.5993 75.1799 75.8712 76.8609 77.0656 77.3024 77.6280 77.9714 78.1650 78.2890 78.7143 88.2966 90.8071 92.3856 92.8461 274.2455 690.7994 691.6627 695.0080 695.1073 696.3328 697.4638 698.6175 699.1085 700.0256 893.4960 894.6516 902.1165 -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 0.698938 -0.431919 -0.400915 -0.412037 -0.778160 0.457310 0.411870 0.439017 0.443663 -0.886610 0.439721 -0.894706 0.429180 0.427178 0.443887 -0.919688 0.444586 -0.881816 0.453667 -0.894524 0.432660 -0.871633 0.443183 0.426423 -0.890921 0.434702 0.439920 -0.897189 0.450475 0.443738 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 4.3011 9.4319 9.4009 9.4120 8.7782 0.5427 0.5881 0.5610 0.5563 8.8866 0.5603 8.8947 0.5708 0.5728 0.5561 8.9197 0.5554 8.8818 0.5463 8.8945 0.5673 8.8716 0.5568 0.5736 8.8909 0.5653 0.5601 8.8972 0.5495 0.5563 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 0.6989 -0.4319 -0.4009 -0.4120 -0.7782 0.4573 0.4119 0.4390 0.4437 -0.8866 0.4397 -0.8947 0.4292 0.4272 0.4439 -0.9197 0.4446 -0.8818 0.4537 -0.8945 0.4327 -0.8716 0.4432 0.4264 -0.8909 0.4347 0.4399 -0.8972 0.4505 0.4437 3.6589 0.9733 1.0055 0.9937 1.8600 0.8048 0.8108 0.8357 0.8313 1.6487 0.8335 1.6440 0.8252 0.8197 0.8270 1.6421 0.8250 1.6529 0.8220 1.6480 0.8200 1.6646 0.8103 0.8306 1.6482 0.8351 0.8144 1.6566 0.8253 0.8099 3.6589 0.9733 1.0055 0.9937 1.8600 0.8048 0.8108 0.8357 0.8313 1.6487 0.8335 1.6440 0.8252 0.8197 0.8270 1.6421 0.8250 1.6529 0.8220 1.6480 0.8200 1.6646 0.8103 0.8306 1.6482 0.8351 0.8144 1.6566 0.8253 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8179 0.9040 0.8923 0.9330 0.6811 0.1293 0.1121 0.8080 0.1484 0.6888 0.1561 0.6765 0.6865 0.7673 0.1487 0.7476 0.6954 0.1314 0.6776 0.6197 0.1991 0.7524 0.1713 0.7450 0.7471 0.1340 0.7034 0.7459 0.6570 0.7444 0 1 0 2 0 3 0 4 4 5 4 16 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013527747 -1009.957586019516 9.41402 -8.84141 0.57260 12.89522 -13.32491 -0.42969 -0.71564 2.00850 1.29286 1.47783 3.75636 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:-.8118,-1.1206,.3775;-.3656,-1.072,-.9844;-2.2144,-1.1645,.3536;-.3103,-2.3155,.9312;-.3799,.0406,1.1144;.4869,-.0734,1.5366;2.5843,-.2654,2.9025;-.2578,2.1348,-1.2583;2.7578,-.0638,-1.3333;-1.3925,1.3876,-2.4809;-2.2268,1.4161,-1.968;2.9193,1.4839,-.4442;2.9079,1.1411,.4589;-1.0809,.4877,-2.3407;2.0457,1.91,-.5429;.2358,2.2955,-.4274;.0654,1.4783,.0812;2.3556,-.1444,1.9805;2.535,-1.015,1.5328;2.5503,-.9644,-1.6656;1.5875,-.9841,-1.7007;-2.119,2.4516,1.3921;-1.7536,1.5935,1.6491;-1.4095,2.8081,.84;-3.5418,1.2361,-.7278;-3.196,1.769,.012;-3.3404,.3337,-.453;2.6575,-2.389,.6284;2.7282,-1.9725,-.2644;1.7373,-2.6752,.6793; 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 1079.4242177696 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 0.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.055 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:-.8118,-1.1206,.3775;-.3656,-1.072,-.9844;-2.2144,-1.1645,.3536;-.3103,-2.3155,.9312;-.3799,.0406,1.1144;.4869,-.0734,1.5366;2.5843,-.2654,2.9025;-.2578,2.1348,-1.2583;2.7578,-.0638,-1.3333;-1.3925,1.3876,-2.4809;-2.2268,1.4161,-1.968;2.9193,1.4839,-.4442;2.9079,1.1411,.4589;-1.0809,.4877,-2.3407;2.0457,1.91,-.5429;.2358,2.2955,-.4274;.0654,1.4783,.0812;2.3556,-.1444,1.9805;2.535,-1.015,1.5328;2.5503,-.9644,-1.6656;1.5875,-.9841,-1.7007;-2.119,2.4516,1.3921;-1.7536,1.5935,1.6491;-1.4095,2.8081,.84;-3.5418,1.2361,-.7278;-3.196,1.769,.012;-3.3404,.3337,-.453;2.6575,-2.389,.6284;2.7282,-1.9725,-.2644;1.7373,-2.6752,.6793; -1010.05691818 1079.42421777 -2089.48113595 -3568.05042721 1478.56929127 -2014.03382195 1003.97690378 2.00605593 61.000103253838 61.000103253838 122.000206507675 -64.206077202555 -5.523939229472 -69.730016432027 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 -678.1126 -678.0119 -677.9527 -527.5179 -527.0784 -527.0192 -526.7986 -526.7436 -526.7370 -526.7233 -526.7065 -526.4639 -188.3771 -31.9135 -30.6477 -30.6070 -27.6240 -27.2018 -27.0663 -26.9109 -26.8343 -26.6728 -26.4645 -26.3554 -26.1197 -13.7783 -13.5174 -12.8675 -12.7045 -12.6489 -12.6048 -12.5294 -12.4895 -12.4100 -12.2161 -11.5676 -11.4130 -10.2283 -9.7699 -9.5259 -9.3904 -9.3764 -9.3098 -9.2021 -9.0842 -8.8241 -8.7507 -8.6424 -8.2893 -8.1961 -7.9061 -7.5480 -7.2228 -6.9877 -6.8413 -6.7141 -6.6153 -6.5955 -6.4608 -6.4103 -6.3568 5.6131 6.4864 7.2869 7.9822 7.9995 8.9595 9.1480 9.3120 10.2000 10.5300 10.7679 11.1684 11.5972 11.7760 11.8981 12.0836 12.1948 12.4797 12.6308 12.8648 14.2625 16.3900 16.7972 18.0638 18.5633 25.3468 25.5056 26.2241 26.8841 27.0349 27.1344 27.3371 27.5885 27.9294 28.2444 28.7804 28.9663 29.2830 29.5548 29.7407 30.0872 30.3635 30.5921 30.7556 31.1866 31.4210 31.5390 32.0073 32.1186 32.2434 32.4840 33.1931 33.4936 33.6431 33.8443 34.1706 34.2907 34.4513 34.8227 35.3234 35.6829 35.9664 36.1261 36.3295 36.5024 36.7660 37.2527 37.4752 37.6754 37.9478 38.4224 38.8091 39.7396 40.1560 40.2724 40.7311 41.0791 41.3291 42.0803 42.7716 43.6870 44.1445 44.4727 44.8468 45.5308 46.1129 48.2442 49.4745 49.8781 50.4177 50.8592 51.1253 51.2760 51.3530 51.4632 51.5334 51.6808 51.7129 51.8083 51.8899 52.0403 52.0437 52.1680 52.2125 52.2966 52.3329 52.4144 52.4840 52.5166 52.5890 52.6735 53.2119 53.2702 53.4853 53.8547 54.0494 54.7201 55.0287 55.5305 56.2578 56.5871 56.7181 56.9565 57.3782 57.8717 58.2564 58.8108 59.7776 60.5169 66.8169 68.7049 69.1584 70.0417 70.4029 70.8702 71.4177 72.0504 72.2926 72.9198 73.1219 73.5948 75.1763 75.8651 76.8144 77.0750 77.3127 77.6282 77.9534 78.1249 78.3788 78.7150 88.2881 90.8033 92.3826 92.8425 274.2412 690.8013 691.6594 695.0097 695.1024 696.3336 697.4665 698.6107 699.1422 700.0210 893.4937 894.6499 902.1118 -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 0.699165 -0.431869 -0.400905 -0.412142 -0.778075 0.456830 0.411556 0.438982 0.443760 -0.886665 0.439803 -0.894852 0.429402 0.427156 0.443740 -0.919722 0.444681 -0.881570 0.453679 -0.894640 0.432604 -0.871635 0.443149 0.426529 -0.891083 0.434979 0.439907 -0.896897 0.450669 0.443463 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 4.3008 9.4319 9.4009 9.4121 8.7781 0.5432 0.5884 0.5610 0.5562 8.8867 0.5602 8.8949 0.5706 0.5728 0.5563 8.9197 0.5553 8.8816 0.5463 8.8946 0.5674 8.8716 0.5569 0.5735 8.8911 0.5650 0.5601 8.8969 0.5493 0.5565 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 0.6992 -0.4319 -0.4009 -0.4121 -0.7781 0.4568 0.4116 0.4390 0.4438 -0.8867 0.4398 -0.8949 0.4294 0.4272 0.4437 -0.9197 0.4447 -0.8816 0.4537 -0.8946 0.4326 -0.8716 0.4431 0.4265 -0.8911 0.4350 0.4399 -0.8969 0.4507 0.4435 3.6586 0.9733 1.0056 0.9935 1.8599 0.8052 0.8111 0.8357 0.8312 1.6487 0.8334 1.6438 0.8251 0.8197 0.8270 1.6420 0.8249 1.6529 0.8220 1.6478 0.8200 1.6646 0.8102 0.8305 1.6481 0.8348 0.8144 1.6569 0.8252 0.8100 3.6586 0.9733 1.0056 0.9935 1.8599 0.8052 0.8111 0.8357 0.8312 1.6487 0.8334 1.6438 0.8251 0.8197 0.8270 1.6420 0.8249 1.6529 0.8220 1.6478 0.8200 1.6646 0.8102 0.8305 1.6481 0.8348 0.8144 1.6569 0.8252 0.8100 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8180 0.9040 0.8923 0.9327 0.6815 0.1291 0.1122 0.8082 0.1483 0.6889 0.1562 0.6764 0.6864 0.7673 0.1486 0.7474 0.6955 0.1313 0.6777 0.6194 0.1993 0.7524 0.1712 0.7452 0.7471 0.1338 0.7033 0.7459 0.6569 0.7447 0 1 0 2 0 3 0 4 4 5 4 16 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013525222 -1009.957583053608 9.39856 -8.83902 0.55954 12.89911 -13.32450 -0.42539 -0.70568 2.00920 1.30351 1.48094 3.76425 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:-.8118,-1.1207,.3776;-.3654,-1.0722,-.9842;-2.2144,-1.165,.3535;-.3101,-2.3154,.9316;-.3804,.0408,1.1144;.4863,-.0729,1.5367;2.586,-.2676,2.9024;-.2574,2.1348,-1.2582;2.7583,-.0646,-1.3323;-1.3926,1.3878,-2.4806;-2.2271,1.4157,-1.9679;2.9191,1.4842,-.4446;2.9081,1.1402,.4581;-1.0805,.4881,-2.3408;2.0456,1.9104,-.5425;.2357,2.2959,-.4271;.0656,1.4786,.0814;2.3529,-.145,1.9817;2.5402,-1.0112,1.5289;2.5501,-.9648,-1.6653;1.5872,-.9838,-1.7004;-2.1191,2.4519,1.3929;-1.7545,1.593,1.6482;-1.4103,2.8079,.8394;-3.5423,1.2362,-.7277;-3.1954,1.769,.0117;-3.3401,.3339,-.4535;2.6561,-2.3894,.6295;2.7285,-1.9721,-.2629;1.7359,-2.6758,.6784; 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 1079.4215993152 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 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.052 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:-.8118,-1.1207,.3776;-.3654,-1.0722,-.9842;-2.2144,-1.165,.3535;-.3101,-2.3154,.9316;-.3804,.0408,1.1144;.4863,-.0729,1.5367;2.586,-.2676,2.9024;-.2574,2.1348,-1.2582;2.7583,-.0646,-1.3323;-1.3926,1.3878,-2.4806;-2.2271,1.4157,-1.9679;2.9191,1.4842,-.4446;2.9081,1.1402,.4581;-1.0805,.4881,-2.3408;2.0456,1.9104,-.5425;.2357,2.2959,-.4271;.0656,1.4786,.0814;2.3529,-.145,1.9817;2.5402,-1.0112,1.5289;2.5501,-.9648,-1.6653;1.5872,-.9838,-1.7004;-2.1191,2.4519,1.3929;-1.7545,1.593,1.6482;-1.4103,2.8079,.8394;-3.5423,1.2362,-.7277;-3.1954,1.769,.0117;-3.3401,.3339,-.4535;2.6561,-2.3894,.6295;2.7285,-1.9721,-.2629;1.7359,-2.6758,.6784; -1010.05692536 1079.42159932 -2089.47852468 -3568.04350016 1478.56497548 -2014.03360347 1003.97667810 2.00605616 61.000104968599 61.000104968599 122.000209937198 -64.206044065129 -5.523929063447 -69.729973128576 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 -678.1123 -678.0090 -677.9515 -527.5193 -527.0789 -527.0162 -526.8021 -526.7447 -526.7442 -526.7251 -526.7092 -526.4612 -188.3755 -31.9121 -30.6456 -30.6065 -27.6245 -27.2013 -27.0679 -26.9129 -26.8358 -26.6743 -26.4678 -26.3567 -26.1183 -13.7769 -13.5224 -12.8661 -12.7054 -12.6517 -12.6071 -12.5294 -12.4908 -12.4116 -12.2161 -11.5666 -11.4116 -10.2305 -9.7686 -9.5275 -9.3878 -9.3749 -9.3102 -9.2021 -9.0835 -8.8253 -8.7513 -8.6472 -8.2899 -8.1952 -7.9050 -7.5477 -7.2234 -6.9851 -6.8395 -6.7173 -6.6173 -6.5980 -6.4656 -6.4121 -6.3548 5.6118 6.4852 7.2867 7.9831 7.9985 8.9551 9.1500 9.3150 10.1963 10.5296 10.7718 11.1633 11.5976 11.7743 11.8970 12.0820 12.2000 12.4793 12.6253 12.8620 14.2647 16.3908 16.7985 18.0661 18.5645 25.3472 25.5139 26.2230 26.8849 27.0300 27.1281 27.3369 27.5846 27.9316 28.2466 28.7831 28.9638 29.2821 29.5554 29.7412 30.0916 30.3600 30.5889 30.7542 31.1842 31.4197 31.5366 32.0065 32.1155 32.2380 32.4726 33.1911 33.4995 33.6445 33.8455 34.1705 34.2924 34.4521 34.8303 35.3234 35.6822 35.9614 36.1274 36.3273 36.5036 36.7708 37.2523 37.4796 37.6763 37.9482 38.4242 38.8156 39.7383 40.1512 40.2663 40.7264 41.0709 41.3300 42.0910 42.7655 43.6842 44.1443 44.4843 44.8506 45.5328 46.1166 48.2462 49.4751 49.8788 50.4209 50.8588 51.1232 51.2695 51.3475 51.4639 51.5315 51.6775 51.7123 51.8113 51.8882 52.0381 52.0420 52.1646 52.2110 52.2941 52.3333 52.4126 52.4828 52.5154 52.5874 52.6732 53.2105 53.2698 53.4837 53.8535 54.0511 54.7180 55.0299 55.5301 56.2632 56.5893 56.7276 56.9575 57.3792 57.8698 58.2646 58.8033 59.7722 60.5152 66.8182 68.7140 69.1644 70.0391 70.4009 70.8679 71.4095 72.0448 72.2775 72.9204 73.1134 73.5911 75.1771 75.8687 76.8497 77.0720 77.3072 77.6257 77.9622 78.1545 78.3090 78.7097 88.2907 90.8051 92.3842 92.8440 274.2423 690.7990 691.6595 695.0061 695.1022 696.3329 697.4660 698.6135 699.1196 700.0234 893.4954 894.6510 902.1138 -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 0.699139 -0.431879 -0.400911 -0.412117 -0.778284 0.457255 0.411703 0.438985 0.443622 -0.886632 0.439762 -0.894726 0.429144 0.427145 0.443826 -0.919664 0.444635 -0.881706 0.453696 -0.894627 0.432671 -0.871637 0.443179 0.426498 -0.891003 0.434860 0.439910 -0.897083 0.450534 0.443704 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 4.3009 9.4319 9.4009 9.4121 8.7783 0.5427 0.5883 0.5610 0.5564 8.8866 0.5602 8.8947 0.5709 0.5729 0.5562 8.9197 0.5554 8.8817 0.5463 8.8946 0.5673 8.8716 0.5568 0.5735 8.8910 0.5651 0.5601 8.8971 0.5495 0.5563 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 0.6991 -0.4319 -0.4009 -0.4121 -0.7783 0.4573 0.4117 0.4390 0.4436 -0.8866 0.4398 -0.8947 0.4291 0.4271 0.4438 -0.9197 0.4446 -0.8817 0.4537 -0.8946 0.4327 -0.8716 0.4432 0.4265 -0.8910 0.4349 0.4399 -0.8971 0.4505 0.4437 3.6587 0.9733 1.0056 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6486 0.8335 1.6439 0.8253 0.8197 0.8270 1.6421 0.8250 1.6529 0.8220 1.6478 0.8200 1.6646 0.8102 0.8305 1.6482 0.8349 0.8144 1.6567 0.8252 0.8099 3.6587 0.9733 1.0056 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6486 0.8335 1.6439 0.8253 0.8197 0.8270 1.6421 0.8250 1.6529 0.8220 1.6478 0.8200 1.6646 0.8102 0.8305 1.6482 0.8349 0.8144 1.6567 0.8252 0.8099 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8179 0.9040 0.8922 0.9328 0.6812 0.1292 0.1121 0.8081 0.1483 0.6889 0.1561 0.6765 0.6864 0.7673 0.1487 0.7476 0.6953 0.1314 0.6776 0.6195 0.1992 0.7523 0.1711 0.7451 0.7472 0.1339 0.7033 0.7459 0.6571 0.7444 0 1 0 2 0 3 0 4 4 5 4 16 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013525921 -1009.957591089005 9.40769 -8.83751 0.57018 12.90054 -13.32628 -0.42575 -0.71382 2.01024 1.29642 1.47887 3.75900 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:-.8118,-1.1206,.3779;-.3651,-1.0722,-.9837;-2.2143,-1.1648,.3536;-.3103,-2.3154,.932;-.3803,.0409,1.1147;.4865,-.0729,1.5369;2.5869,-.2667,2.9015;-.2574,2.1348,-1.2577;2.7587,-.065,-1.3319;-1.3924,1.388,-2.4802;-2.2272,1.4151,-1.968;2.9189,1.4843,-.445;2.9082,1.1397,.4575;-1.0799,.4885,-2.3405;2.0456,1.9113,-.5418;.2359,2.2962,-.4269;.0661,1.4791,.0821;2.3538,-.1448,1.9811;2.5398,-1.0118,1.5293;2.5501,-.9647,-1.6658;1.5872,-.9839,-1.6995;-2.1195,2.4521,1.3938;-1.7555,1.5924,1.647;-1.4117,2.8077,.8387;-3.5426,1.2364,-.7278;-3.1949,1.7689,.0115;-3.3399,.3339,-.4543;2.6558,-2.3895,.6291;2.7274,-1.9728,-.2636;1.7358,-2.6766,.6786; 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 1079.4066852724 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 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.059 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:-.8118,-1.1206,.3779;-.3651,-1.0722,-.9837;-2.2143,-1.1648,.3536;-.3103,-2.3154,.932;-.3803,.0409,1.1147;.4865,-.0729,1.5369;2.5869,-.2667,2.9015;-.2574,2.1348,-1.2577;2.7587,-.065,-1.3319;-1.3924,1.388,-2.4802;-2.2272,1.4151,-1.968;2.9189,1.4843,-.445;2.9082,1.1397,.4575;-1.0799,.4885,-2.3405;2.0456,1.9113,-.5418;.2359,2.2962,-.4269;.0661,1.4791,.0821;2.3538,-.1448,1.9811;2.5398,-1.0118,1.5293;2.5501,-.9647,-1.6658;1.5872,-.9839,-1.6995;-2.1195,2.4521,1.3938;-1.7555,1.5924,1.647;-1.4117,2.8077,.8387;-3.5426,1.2364,-.7278;-3.1949,1.7689,.0115;-3.3399,.3339,-.4543;2.6558,-2.3895,.6291;2.7274,-1.9728,-.2636;1.7358,-2.6766,.6786; -1010.05692651 1079.40668527 -2089.46361178 -3568.00847808 1478.54486630 -2014.03518716 1003.97826065 2.00605458 61.000106291677 61.000106291677 122.000212583354 -64.206165233241 -5.523930345654 -69.730095578895 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 -678.1148 -678.0097 -677.9548 -527.5253 -527.0839 -527.0145 -526.8001 -526.7471 -526.7425 -526.7257 -526.7130 -526.4646 -188.3779 -31.9145 -30.6476 -30.6089 -27.6286 -27.2027 -27.0697 -26.9142 -26.8385 -26.6762 -26.4685 -26.3587 -26.1207 -13.7792 -13.5256 -12.8688 -12.7067 -12.6524 -12.6077 -12.5309 -12.4932 -12.4122 -12.2181 -11.5688 -11.4138 -10.2329 -9.7709 -9.5284 -9.3896 -9.3753 -9.3125 -9.2026 -9.0849 -8.8272 -8.7539 -8.6477 -8.2913 -8.1979 -7.9070 -7.5501 -7.2258 -6.9883 -6.8395 -6.7174 -6.6205 -6.5985 -6.4654 -6.4146 -6.3571 5.6113 6.4836 7.2857 7.9820 7.9974 8.9549 9.1487 9.3128 10.1972 10.5286 10.7713 11.1620 11.5957 11.7749 11.8969 12.0794 12.1973 12.4779 12.6264 12.8598 14.2638 16.3889 16.7955 18.0647 18.5626 25.3471 25.5128 26.2207 26.8840 27.0314 27.1286 27.3358 27.5852 27.9299 28.2466 28.7856 28.9639 29.2821 29.5535 29.7401 30.0904 30.3596 30.5874 30.7541 31.1847 31.4188 31.5346 32.0036 32.1126 32.2367 32.4745 33.1883 33.4969 33.6421 33.8436 34.1697 34.2935 34.4502 34.8282 35.3201 35.6817 35.9595 36.1252 36.3262 36.5021 36.7686 37.2509 37.4777 37.6736 37.9455 38.4233 38.8159 39.7358 40.1506 40.2655 40.7247 41.0698 41.3285 42.0994 42.7652 43.6834 44.1455 44.4838 44.8500 45.5358 46.1155 48.2444 49.4743 49.8780 50.4187 50.8577 51.1202 51.2676 51.3455 51.4615 51.5304 51.6778 51.7111 51.8123 51.8885 52.0375 52.0407 52.1654 52.2100 52.2934 52.3353 52.4119 52.4803 52.5136 52.5861 52.6711 53.2086 53.2664 53.4797 53.8549 54.0481 54.7162 55.0267 55.5302 56.2619 56.5883 56.7256 56.9565 57.3800 57.8680 58.2642 58.8000 59.7716 60.5150 66.8165 68.7168 69.1627 70.0404 70.4044 70.8690 71.4131 72.0392 72.2795 72.9186 73.1232 73.5911 75.1747 75.8703 76.8478 77.0633 77.3042 77.6256 77.9596 78.1550 78.3165 78.7098 88.2885 90.8033 92.3825 92.8423 274.2403 690.7978 691.6593 695.0077 695.1028 696.3338 697.4671 698.6133 699.1191 700.0192 893.4937 894.6499 902.1121 -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 0.699101 -0.431852 -0.400911 -0.412111 -0.778264 0.457264 0.411728 0.438996 0.443619 -0.886605 0.439732 -0.894763 0.429139 0.427154 0.443848 -0.919637 0.444598 -0.881787 0.453750 -0.894631 0.432659 -0.871582 0.443185 0.426453 -0.890916 0.434773 0.439901 -0.897064 0.450519 0.443704 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 4.3009 9.4319 9.4009 9.4121 8.7783 0.5427 0.5883 0.5610 0.5564 8.8866 0.5603 8.8948 0.5709 0.5728 0.5562 8.9196 0.5554 8.8818 0.5462 8.8946 0.5673 8.8716 0.5568 0.5735 8.8909 0.5652 0.5601 8.8971 0.5495 0.5563 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 0.6991 -0.4319 -0.4009 -0.4121 -0.7783 0.4573 0.4117 0.4390 0.4436 -0.8866 0.4397 -0.8948 0.4291 0.4272 0.4438 -0.9196 0.4446 -0.8818 0.4538 -0.8946 0.4327 -0.8716 0.4432 0.4265 -0.8909 0.4348 0.4399 -0.8971 0.4505 0.4437 3.6587 0.9734 1.0056 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6487 0.8335 1.6439 0.8253 0.8197 0.8270 1.6421 0.8250 1.6528 0.8220 1.6479 0.8200 1.6647 0.8103 0.8305 1.6482 0.8350 0.8144 1.6567 0.8253 0.8099 3.6587 0.9734 1.0056 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6487 0.8335 1.6439 0.8253 0.8197 0.8270 1.6421 0.8250 1.6528 0.8220 1.6479 0.8200 1.6647 0.8103 0.8305 1.6482 0.8350 0.8144 1.6567 0.8253 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8179 0.9040 0.8923 0.9328 0.6813 0.1292 0.1120 0.8081 0.1483 0.6889 0.1561 0.6765 0.6864 0.7674 0.1487 0.7475 0.6953 0.1314 0.6777 0.6195 0.1992 0.7523 0.1712 0.7451 0.7472 0.1339 0.7034 0.7459 0.6571 0.7445 0 1 0 2 0 3 0 4 4 5 4 16 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013526008 -1009.957600346898 9.40644 -8.83755 0.56889 12.89727 -13.32638 -0.42911 -0.71678 2.01268 1.29589 1.47889 3.75904 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:-.8118,-1.1206,.3781;-.365,-1.0721,-.9835;-2.2143,-1.1647,.3537;-.3103,-2.3153,.9322;-.3803,.041,1.1149;.4864,-.0728,1.5371;2.5879,-.2667,2.9009;-.257,2.1351,-1.2574;2.7584,-.0647,-1.3323;-1.3919,1.3879,-2.4801;-2.2266,1.4155,-1.9678;2.919,1.4845,-.445;2.908,1.14,.4575;-1.0797,.4884,-2.3401;2.0455,1.911,-.5423;.236,2.2965,-.4264;.0662,1.4793,.0823;2.3539,-.1449,1.9808;2.5402,-1.0119,1.5288;2.5502,-.9649,-1.6653;1.5873,-.9841,-1.6998;-2.1205,2.4516,1.3925;-1.7556,1.593,1.6481;-1.4116,2.8081,.8395;-3.5424,1.2359,-.7286;-3.1959,1.7687,.011;-3.3402,.3336,-.4543;2.6554,-2.39,.6291;2.7275,-1.973,-.2633;1.7352,-2.6764,.6784; 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 1079.4218835282 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 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 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:-.8118,-1.1206,.3781;-.365,-1.0721,-.9835;-2.2143,-1.1647,.3537;-.3103,-2.3153,.9322;-.3803,.041,1.1149;.4864,-.0728,1.5371;2.5879,-.2667,2.9009;-.257,2.1351,-1.2574;2.7584,-.0647,-1.3323;-1.3919,1.3879,-2.4801;-2.2266,1.4155,-1.9678;2.919,1.4845,-.445;2.908,1.14,.4575;-1.0797,.4884,-2.3401;2.0455,1.911,-.5423;.236,2.2965,-.4264;.0662,1.4793,.0823;2.3539,-.1449,1.9808;2.5402,-1.0119,1.5288;2.5502,-.9649,-1.6653;1.5873,-.9841,-1.6998;-2.1205,2.4516,1.3925;-1.7556,1.593,1.6481;-1.4116,2.8081,.8395;-3.5424,1.2359,-.7286;-3.1959,1.7687,.011;-3.3402,.3336,-.4543;2.6554,-2.39,.6291;2.7275,-1.973,-.2633;1.7352,-2.6764,.6784; -1010.05693128 1079.42188353 -2089.47881481 -3568.04406425 1478.56524944 -2014.03594345 1003.97901217 2.00605383 61.000105258513 61.000105258513 122.000210517025 -64.206260501104 -5.523943076516 -69.730203577620 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 -678.1120 -678.0101 -677.9510 -527.5183 -527.0782 -527.0210 -526.8031 -526.7450 -526.7421 -526.7253 -526.7069 -526.4598 -188.3745 -31.9122 -30.6457 -30.6063 -27.6260 -27.2023 -27.0686 -26.9133 -26.8359 -26.6741 -26.4676 -26.3564 -26.1180 -13.7766 -13.5234 -12.8662 -12.7065 -12.6525 -12.6064 -12.5290 -12.4903 -12.4110 -12.2158 -11.5666 -11.4115 -10.2308 -9.7689 -9.5271 -9.3881 -9.3752 -9.3102 -9.2021 -9.0836 -8.8252 -8.7510 -8.6468 -8.2897 -8.1950 -7.9048 -7.5477 -7.2236 -6.9857 -6.8409 -6.7169 -6.6167 -6.5979 -6.4649 -6.4114 -6.3541 5.6134 6.4870 7.2874 7.9843 7.9993 8.9564 9.1501 9.3141 10.1982 10.5305 10.7709 11.1645 11.5976 11.7757 11.8974 12.0834 12.1992 12.4806 12.6266 12.8621 14.2652 16.3915 16.7978 18.0662 18.5650 25.3479 25.5141 26.2220 26.8855 27.0325 27.1295 27.3373 27.5867 27.9318 28.2471 28.7831 28.9655 29.2833 29.5545 29.7413 30.0914 30.3599 30.5890 30.7551 31.1844 31.4218 31.5380 32.0050 32.1167 32.2384 32.4753 33.1916 33.4983 33.6432 33.8460 34.1724 34.2927 34.4533 34.8306 35.3229 35.6831 35.9619 36.1280 36.3278 36.5042 36.7706 37.2535 37.4791 37.6755 37.9481 38.4247 38.8154 39.7375 40.1522 40.2674 40.7272 41.0723 41.3311 42.0892 42.7673 43.6851 44.1442 44.4834 44.8517 45.5350 46.1161 48.2470 49.4764 49.8806 50.4202 50.8589 51.1225 51.2698 51.3476 51.4634 51.5317 51.6776 51.7123 51.8107 51.8884 52.0381 52.0414 52.1660 52.2108 52.2943 52.3334 52.4131 52.4830 52.5158 52.5881 52.6734 53.2116 53.2690 53.4842 53.8552 54.0516 54.7167 55.0291 55.5309 56.2627 56.5886 56.7282 56.9583 57.3798 57.8708 58.2652 58.8024 59.7714 60.5170 66.8192 68.7117 69.1620 70.0425 70.4045 70.8723 71.4149 72.0480 72.2815 72.9199 73.1273 73.5896 75.1780 75.8683 76.8482 77.0740 77.3071 77.6308 77.9600 78.1562 78.3144 78.7089 88.2914 90.8056 92.3851 92.8451 274.2439 690.7994 691.6590 695.0080 695.1019 696.3335 697.4677 698.6147 699.1210 700.0204 893.4963 894.6515 902.1139 -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 0.699112 -0.431846 -0.400909 -0.412125 -0.778232 0.457223 0.411722 0.438995 0.443630 -0.886645 0.439749 -0.894776 0.429145 0.427144 0.443824 -0.919639 0.444598 -0.881757 0.453723 -0.894638 0.432667 -0.871579 0.443212 0.426493 -0.890977 0.434840 0.439900 -0.897076 0.450512 0.443710 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 4.3009 9.4318 9.4009 9.4121 8.7782 0.5428 0.5883 0.5610 0.5564 8.8866 0.5603 8.8948 0.5709 0.5729 0.5562 8.9196 0.5554 8.8818 0.5463 8.8946 0.5673 8.8716 0.5568 0.5735 8.8910 0.5652 0.5601 8.8971 0.5495 0.5563 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 0.6991 -0.4318 -0.4009 -0.4121 -0.7782 0.4572 0.4117 0.4390 0.4436 -0.8866 0.4397 -0.8948 0.4291 0.4271 0.4438 -0.9196 0.4446 -0.8818 0.4537 -0.8946 0.4327 -0.8716 0.4432 0.4265 -0.8910 0.4348 0.4399 -0.8971 0.4505 0.4437 3.6587 0.9734 1.0055 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6486 0.8335 1.6439 0.8253 0.8197 0.8270 1.6421 0.8250 1.6528 0.8220 1.6478 0.8200 1.6647 0.8102 0.8305 1.6482 0.8349 0.8144 1.6567 0.8253 0.8099 3.6587 0.9734 1.0055 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6486 0.8335 1.6439 0.8253 0.8197 0.8270 1.6421 0.8250 1.6528 0.8220 1.6478 0.8200 1.6647 0.8102 0.8305 1.6482 0.8349 0.8144 1.6567 0.8253 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8179 0.9041 0.8922 0.9328 0.6813 0.1292 0.1120 0.8081 0.1483 0.6889 0.1561 0.6765 0.6864 0.7673 0.1487 0.7475 0.6954 0.1314 0.6777 0.6195 0.1992 0.7523 0.1711 0.7451 0.7472 0.1339 0.7033 0.7459 0.6571 0.7444 0 1 0 2 0 3 0 4 4 5 4 16 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013525640 -1009.957601114675 9.40659 -8.83746 0.56914 12.89901 -13.32502 -0.42600 -0.71687 2.01506 1.29819 1.48010 3.76211 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:-.8118,-1.1206,.3781;-.365,-1.0721,-.9835;-2.2143,-1.1647,.3537;-.3103,-2.3153,.9322;-.3803,.041,1.1149;.4864,-.0728,1.5371;2.5879,-.2667,2.9009;-.257,2.1351,-1.2574;2.7584,-.0647,-1.3323;-1.3919,1.3879,-2.4801;-2.2266,1.4155,-1.9678;2.919,1.4845,-.445;2.908,1.14,.4575;-1.0797,.4884,-2.3401;2.0455,1.911,-.5423;.236,2.2965,-.4264;.0662,1.4793,.0823;2.3539,-.1449,1.9808;2.5402,-1.0119,1.5288;2.5502,-.9649,-1.6653;1.5873,-.9841,-1.6998;-2.1205,2.4516,1.3925;-1.7556,1.593,1.6481;-1.4116,2.8081,.8395;-3.5424,1.2359,-.7286;-3.1959,1.7687,.011;-3.3402,.3336,-.4543;2.6554,-2.39,.6291;2.7275,-1.973,-.2633;1.7352,-2.6764,.6784; 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 1079.4218835282 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 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 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:-.8118,-1.1206,.3781;-.365,-1.0721,-.9835;-2.2143,-1.1647,.3537;-.3103,-2.3153,.9322;-.3803,.041,1.1149;.4864,-.0728,1.5371;2.5879,-.2667,2.9009;-.257,2.1351,-1.2574;2.7584,-.0647,-1.3323;-1.3919,1.3879,-2.4801;-2.2266,1.4155,-1.9678;2.919,1.4845,-.445;2.908,1.14,.4575;-1.0797,.4884,-2.3401;2.0455,1.911,-.5423;.236,2.2965,-.4264;.0662,1.4793,.0823;2.3539,-.1449,1.9808;2.5402,-1.0119,1.5288;2.5502,-.9649,-1.6653;1.5873,-.9841,-1.6998;-2.1205,2.4516,1.3925;-1.7556,1.593,1.6481;-1.4116,2.8081,.8395;-3.5424,1.2359,-.7286;-3.1959,1.7687,.011;-3.3402,.3336,-.4543;2.6554,-2.39,.6291;2.7275,-1.973,-.2633;1.7352,-2.6764,.6784; -1010.05690870 1079.42188353 -2089.47879223 -3568.04366801 1478.56487578 -2014.03536147 1003.97845276 2.00605437 61.000105248497 61.000105248497 122.000210496995 -64.206289212055 -5.523944524917 -69.730233736972 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 -678.1128 -678.0081 -677.9524 -527.5218 -527.0807 -527.0142 -526.8000 -526.7431 -526.7422 -526.7249 -526.7086 -526.4633 -188.3761 -31.9127 -30.6459 -30.6071 -27.6270 -27.2017 -27.0686 -26.9132 -26.8361 -26.6743 -26.4674 -26.3569 -26.1193 -13.7776 -13.5242 -12.8670 -12.7060 -12.6518 -12.6065 -12.5293 -12.4909 -12.4112 -12.2164 -11.5672 -11.4121 -10.2315 -9.7694 -9.5273 -9.3885 -9.3753 -9.3103 -9.2018 -9.0836 -8.8253 -8.7514 -8.6469 -8.2899 -8.1955 -7.9053 -7.5487 -7.2247 -6.9864 -6.8396 -6.7166 -6.6170 -6.5975 -6.4646 -6.4118 -6.3555 5.6130 6.4863 7.2871 7.9838 7.9991 8.9561 9.1499 9.3137 10.1979 10.5301 10.7708 11.1641 11.5971 11.7756 11.8972 12.0828 12.1987 12.4800 12.6268 12.8615 14.2642 16.3903 16.7969 18.0655 18.5639 25.3477 25.5139 26.2217 26.8852 27.0323 27.1293 27.3370 27.5865 27.9315 28.2469 28.7836 28.9653 29.2832 29.5541 29.7413 30.0913 30.3600 30.5889 30.7547 31.1844 31.4213 31.5374 32.0047 32.1163 32.2380 32.4754 33.1914 33.4978 33.6431 33.8461 34.1720 34.2930 34.4528 34.8303 35.3223 35.6826 35.9615 36.1276 36.3274 36.5038 36.7702 37.2530 37.4787 37.6753 37.9475 38.4243 38.8153 39.7371 40.1517 40.2668 40.7267 41.0719 41.3308 42.0891 42.7669 43.6844 44.1434 44.4831 44.8512 45.5347 46.1157 48.2461 49.4757 49.8800 50.4203 50.8588 51.1219 51.2692 51.3471 51.4633 51.5318 51.6780 51.7122 51.8106 51.8887 52.0382 52.0418 52.1660 52.2108 52.2945 52.3334 52.4128 52.4826 52.5154 52.5877 52.6728 53.2110 53.2693 53.4838 53.8549 54.0512 54.7162 55.0282 55.5305 56.2624 56.5886 56.7279 56.9579 57.3798 57.8702 58.2649 58.8020 59.7708 60.5162 66.8179 68.7119 69.1617 70.0419 70.4045 70.8717 71.4145 72.0475 72.2809 72.9196 73.1266 73.5892 75.1769 75.8690 76.8482 77.0733 77.3073 77.6300 77.9593 78.1562 78.3140 78.7081 88.2900 90.8048 92.3844 92.8440 274.2425 690.7994 691.6604 695.0084 695.1028 696.3344 697.4678 698.6142 699.1201 700.0187 893.4959 894.6516 902.1137 -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 0.699104 -0.431843 -0.400908 -0.412114 -0.778242 0.457222 0.411739 0.438993 0.443623 -0.886659 0.439761 -0.894783 0.429149 0.427143 0.443815 -0.919628 0.444591 -0.881778 0.453723 -0.894627 0.432659 -0.871548 0.443198 0.426479 -0.890973 0.434870 0.439886 -0.897096 0.450524 0.443720 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 4.3009 9.4318 9.4009 9.4121 8.7782 0.5428 0.5883 0.5610 0.5564 8.8867 0.5602 8.8948 0.5709 0.5729 0.5562 8.9196 0.5554 8.8818 0.5463 8.8946 0.5673 8.8715 0.5568 0.5735 8.8910 0.5651 0.5601 8.8971 0.5495 0.5563 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 0.6991 -0.4318 -0.4009 -0.4121 -0.7782 0.4572 0.4117 0.4390 0.4436 -0.8867 0.4398 -0.8948 0.4291 0.4271 0.4438 -0.9196 0.4446 -0.8818 0.4537 -0.8946 0.4327 -0.8715 0.4432 0.4265 -0.8910 0.4349 0.4399 -0.8971 0.4505 0.4437 3.6587 0.9734 1.0055 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6486 0.8335 1.6438 0.8253 0.8197 0.8270 1.6421 0.8251 1.6528 0.8220 1.6478 0.8200 1.6647 0.8102 0.8305 1.6482 0.8349 0.8144 1.6567 0.8253 0.8099 3.6587 0.9734 1.0055 0.9936 1.8598 0.8048 0.8110 0.8356 0.8313 1.6486 0.8335 1.6438 0.8253 0.8197 0.8270 1.6421 0.8251 1.6528 0.8220 1.6478 0.8200 1.6647 0.8102 0.8305 1.6482 0.8349 0.8144 1.6567 0.8253 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8179 0.9041 0.8922 0.9328 0.6813 0.1292 0.1120 0.8081 0.1483 0.6889 0.1561 0.6765 0.6864 0.7673 0.1487 0.7475 0.6954 0.1314 0.6777 0.6195 0.1992 0.7523 0.1711 0.7451 0.7472 0.1339 0.7033 0.7459 0.6571 0.7444 0 1 0 2 0 3 0 4 4 5 4 16 5 17 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 14 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013525640 -1009.957578537768 9.40659 -8.83765 0.56894 12.89901 -13.32508 -0.42607 -0.71687 2.01509 1.29822 1.48007 3.76203