Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3664,-.8385,.7252;2.4137,-1.2433,-.1436;1.9,-.4232,1.9419;.6802,.209,.115;.4238,-1.9543,.9098;.8638,-2.7055,1.316;.4767,2.7024,.832;-.2665,-1.7705,-2.2276;-.4579,2.8336,1.0146;-1.1906,2.2977,-.1978;1.523,-.7616,-2.684;2.1252,-1.0969,-3.3505;-.6133,2.2765,1.821;1.9446,-.9099,-1.8181;-.9318,-2.1596,-1.646;-.452,-2.3063,-.8165;.2768,1.6758,-2.813;.7311,.8091,-2.774;.9648,2.3392,-2.7368;-.6398,1.1688,3.0943;-1.1916,.4249,2.7975;.2501,.8033,3.1237;-2.5958,-.2826,-.6719;-2.528,-.5141,.2736;-2.0563,-.9728,-1.1348;-1.6213,1.9353,-1.0578;-.8989,1.8432,-1.7536;-2.0564,.9686,-.8822;-1.888,-1.0683,1.9224;-2.3751,-1.7326,2.4133;-1.0455,-1.4834,1.6186; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5541949342 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 1.969e-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 0.011 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3664,-.8385,.7252;2.4137,-1.2433,-.1436;1.9,-.4232,1.9419;.6802,.209,.115;.4238,-1.9543,.9098;.8638,-2.7055,1.316;.4767,2.7024,.832;-.2665,-1.7705,-2.2276;-.4579,2.8336,1.0146;-1.1906,2.2977,-.1978;1.523,-.7616,-2.684;2.1252,-1.0969,-3.3505;-.6133,2.2765,1.821;1.9446,-.9099,-1.8181;-.9318,-2.1596,-1.646;-.452,-2.3063,-.8165;.2768,1.6758,-2.813;.7311,.8091,-2.774;.9648,2.3392,-2.7368;-.6398,1.1688,3.0943;-1.1916,.4249,2.7975;.2501,.8033,3.1237;-2.5958,-.2826,-.6719;-2.528,-.5141,.2736;-2.0563,-.9728,-1.1348;-1.6213,1.9353,-1.0578;-.8989,1.8432,-1.7536;-2.0564,.9686,-.8822;-1.888,-1.0683,1.9224;-2.3751,-1.7326,2.4133;-1.0455,-1.4834,1.6186; -1010.56029725 1116.55419493 -2127.11449218 -3626.15189863 1499.03740645 -2014.97330721 1004.41300996 2.00612028 60.999880055006 60.999880055006 121.999760110012 -64.258870868580 -5.532740405598 -69.791611274178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5773 -681.4071 -681.2644 -531.3566 -531.2411 -531.0338 -530.8956 -530.5495 -530.5339 -530.4631 -530.2788 -530.2279 -191.8630 -35.4150 -34.1478 -34.0400 -31.8952 -31.2386 -31.0823 -30.7833 -30.6688 -30.4164 -30.2476 -30.0676 -29.9674 -17.3419 -17.3264 -17.2984 -17.1999 -17.0520 -16.8528 -16.2949 -16.2416 -16.1413 -16.0271 -15.7197 -15.0521 -14.9290 -13.8227 -13.7366 -13.3510 -13.0209 -12.8720 -12.6717 -12.5719 -12.4953 -12.3718 -12.3146 -12.0313 -11.7572 -11.6706 -11.3240 -11.1113 -10.9750 -10.7503 -10.7041 -10.4058 -10.3451 -10.2129 -10.0098 -9.9831 2.1894 2.8107 3.3353 3.8882 3.9959 4.7096 5.0048 5.8392 6.4774 6.8292 7.1664 7.5252 7.6600 8.0945 8.5362 8.6486 8.9216 9.0877 9.6658 10.1006 10.5180 10.9781 12.3783 13.2743 14.1132 15.3602 20.2214 20.9206 22.6446 22.9008 23.0384 23.1048 23.2517 23.5661 24.1924 24.3170 24.5077 24.6639 24.9403 25.5988 25.9220 26.1539 26.4059 26.4865 26.6774 27.1471 27.3002 27.3591 27.6918 28.1618 28.7889 29.0374 29.4822 29.8249 30.1200 30.4205 31.0409 31.1786 31.3456 31.5360 31.7164 31.9412 32.2036 32.4386 32.7359 33.1351 33.3379 33.5126 34.0016 34.1054 34.4659 34.6363 35.0342 35.4621 35.8424 36.0026 36.7024 36.8017 37.4768 37.7832 38.0214 38.6904 38.8380 39.6241 40.0505 40.4164 41.0929 41.8351 45.5897 46.1832 46.6134 46.8477 46.9105 47.0801 47.4059 47.5443 47.7160 47.8107 47.8478 47.9169 47.9423 47.9917 48.0432 48.1216 48.2918 48.3708 48.3991 48.6051 48.7058 48.8050 48.9500 49.0560 49.2166 49.2639 49.7874 49.8470 50.4605 50.8412 51.6636 52.1405 52.5236 52.7621 53.2257 53.5543 53.7206 54.1474 54.3971 54.7069 56.2719 57.2956 62.1396 66.1850 66.3730 67.3370 67.7743 68.1789 68.2983 68.6739 69.1908 69.2327 69.8959 71.4510 72.5521 73.2504 73.4631 73.7793 74.3697 74.5676 74.8540 75.1704 75.2027 78.2208 79.9581 84.1941 88.3085 89.1891 89.4363 270.6004 688.1521 689.1551 689.7604 692.9723 693.5024 694.2853 695.0873 696.1302 698.5011 890.9201 891.7559 899.9370 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712837 -0.412518 -0.385553 -0.410859 -0.763091 0.442474 0.432749 0.438476 -0.868599 0.494412 -0.875654 0.438444 0.471844 0.484925 -0.872008 0.451193 -0.865597 0.472720 0.429999 -0.865644 0.453715 0.442592 -0.903783 0.459490 0.466281 -0.900404 0.492188 0.504557 -0.876831 0.434196 0.477450 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4109 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8757 0.5616 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8656 0.5463 0.5574 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5226 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4109 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8757 0.4384 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8656 0.4537 0.4426 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4774 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6849 0.7908 0.8045 0.7802 1.6802 0.8091 1.6825 0.7978 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6849 0.7908 0.8045 0.7802 1.6802 0.8091 1.6825 0.7978 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8493 0.9602 0.9153 0.8179 0.1143 0.7747 0.1522 0.7864 0.7441 0.2325 0.6323 0.5463 0.7880 0.6566 0.1285 0.1721 0.7140 0.1704 0.6635 0.7951 0.1925 0.7010 0.7648 0.1097 0.6884 0.6389 0.2844 0.1177 0.5888 0.4776 0.7907 0.6282 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775488 -1010.462007109492 -13.06439 13.98059 0.91621 3.71407 -4.67664 -0.96257 -6.20167 5.71489 -0.48678 1.41525 3.59729 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3663,-.8387,.7253;2.4137,-1.2434,-.1434;1.8997,-.4237,1.9422;.6803,.209,.1151;.4236,-1.9544,.9095;.8635,-2.7057,1.3157;.4765,2.7036,.8318;-.2663,-1.7699,-2.2273;-.4582,2.8337,1.0148;-1.1904,2.2969,-.1974;1.5233,-.7616,-2.684;2.1256,-1.097,-3.3503;-.6126,2.2764,1.8213;1.9445,-.9102,-1.818;-.9317,-2.1597,-1.6463;-.4523,-2.3063,-.8165;.2766,1.6753,-2.813;.732,.8093,-2.7727;.9638,2.3398,-2.7386;-.6395,1.1686,3.0945;-1.1918,.4252,2.7974;.2504,.8029,3.1226;-2.5958,-.2827,-.6719;-2.5278,-.5138,.2736;-2.0564,-.973,-1.1348;-1.6213,1.9353,-1.0576;-.8989,1.8434,-1.7536;-2.0567,.9686,-.8827;-1.8882,-1.0683,1.9223;-2.3751,-1.7327,2.4135;-1.0453,-1.483,1.6191; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5462705221 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 1.969e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3663,-.8387,.7253;2.4137,-1.2434,-.1434;1.8997,-.4237,1.9422;.6803,.209,.1151;.4236,-1.9544,.9095;.8635,-2.7057,1.3157;.4765,2.7036,.8318;-.2663,-1.7699,-2.2273;-.4582,2.8337,1.0148;-1.1904,2.2969,-.1974;1.5233,-.7616,-2.684;2.1256,-1.097,-3.3503;-.6126,2.2764,1.8213;1.9445,-.9102,-1.818;-.9317,-2.1597,-1.6463;-.4523,-2.3063,-.8165;.2766,1.6753,-2.813;.732,.8093,-2.7727;.9638,2.3398,-2.7386;-.6395,1.1686,3.0945;-1.1918,.4252,2.7974;.2504,.8029,3.1226;-2.5958,-.2827,-.6719;-2.5278,-.5138,.2736;-2.0564,-.973,-1.1348;-1.6213,1.9353,-1.0576;-.8989,1.8434,-1.7536;-2.0567,.9686,-.8827;-1.8882,-1.0683,1.9223;-2.3751,-1.7327,2.4135;-1.0453,-1.483,1.6191; -1010.56029587 1116.54627052 -2127.10656639 -3626.13388652 1499.02732013 -2014.97329543 1004.41299956 2.00612029 60.999880562113 60.999880562113 121.999761124227 -64.258877497762 -5.532740226989 -69.791617724751 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5772 -681.4091 -681.2660 -531.3566 -531.2417 -531.0342 -530.8961 -530.5514 -530.5339 -530.4647 -530.2797 -530.2260 -191.8643 -35.4161 -34.1487 -34.0416 -31.8958 -31.2390 -31.0827 -30.7840 -30.6697 -30.4166 -30.2485 -30.0685 -29.9675 -17.3426 -17.3271 -17.2990 -17.2006 -17.0527 -16.8534 -16.2954 -16.2425 -16.1418 -16.0269 -15.7204 -15.0531 -14.9302 -13.8233 -13.7371 -13.3508 -13.0217 -12.8723 -12.6725 -12.5726 -12.4952 -12.3725 -12.3154 -12.0324 -11.7581 -11.6718 -11.3252 -11.1122 -10.9754 -10.7506 -10.7048 -10.4065 -10.3458 -10.2140 -10.0108 -9.9826 2.1890 2.8103 3.3348 3.8877 3.9947 4.7095 5.0042 5.8393 6.4769 6.8301 7.1657 7.5253 7.6592 8.0944 8.5372 8.6470 8.9203 9.0871 9.6669 10.1008 10.5180 10.9781 12.3769 13.2733 14.1131 15.3596 20.2213 20.9204 22.6442 22.8987 23.0397 23.1034 23.2519 23.5666 24.1908 24.3195 24.5086 24.6643 24.9400 25.5973 25.9223 26.1532 26.4048 26.4857 26.6770 27.1466 27.2999 27.3594 27.6916 28.1604 28.7868 29.0390 29.4820 29.8231 30.1197 30.4198 31.0412 31.1787 31.3450 31.5348 31.7160 31.9415 32.2037 32.4378 32.7354 33.1344 33.3372 33.5110 34.0012 34.1045 34.4632 34.6353 35.0351 35.4580 35.8423 36.0020 36.7027 36.8007 37.4767 37.7829 38.0184 38.6892 38.8398 39.6260 40.0525 40.4139 41.1011 41.8367 45.5890 46.1827 46.6125 46.8472 46.9107 47.0805 47.4059 47.5443 47.7162 47.8100 47.8478 47.9164 47.9420 47.9904 48.0424 48.1208 48.2913 48.3703 48.3985 48.6047 48.7056 48.8049 48.9495 49.0559 49.2164 49.2635 49.7861 49.8470 50.4589 50.8412 51.6629 52.1408 52.5238 52.7633 53.2251 53.5554 53.7208 54.1476 54.3977 54.7069 56.2714 57.2952 62.1387 66.1842 66.3728 67.3377 67.7740 68.1826 68.3012 68.6750 69.1913 69.2310 69.8980 71.4506 72.5515 73.2491 73.4649 73.7771 74.3742 74.5627 74.8505 75.1691 75.2018 78.2220 79.9587 84.1932 88.3073 89.1884 89.4357 270.5988 688.1517 689.1567 689.7607 692.9737 693.5060 694.2862 695.0880 696.1311 698.5014 890.9201 891.7545 899.9365 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712828 -0.412507 -0.385553 -0.410853 -0.763096 0.442489 0.432722 0.438474 -0.868562 0.494410 -0.875648 0.438462 0.471827 0.484920 -0.871999 0.451177 -0.865616 0.472743 0.429984 -0.865625 0.453680 0.442606 -0.903800 0.459506 0.466273 -0.900404 0.492182 0.504561 -0.876849 0.434212 0.477455 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4109 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8756 0.5615 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8656 0.5463 0.5574 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5225 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4109 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8756 0.4385 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8656 0.4537 0.4426 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4775 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6947 0.7847 1.6849 0.7908 0.8045 0.7802 1.6803 0.8091 1.6825 0.7977 0.7963 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6947 0.7847 1.6849 0.7908 0.8045 0.7802 1.6803 0.8091 1.6825 0.7977 0.7963 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8493 0.9601 0.9153 0.8179 0.1143 0.7747 0.1522 0.7865 0.7441 0.2325 0.6323 0.5463 0.7880 0.6566 0.1286 0.1721 0.7140 0.1704 0.6634 0.7952 0.1925 0.7010 0.7648 0.1097 0.6884 0.6389 0.2844 0.1177 0.5889 0.4776 0.7907 0.6282 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775551 -1010.462002872879 -13.06330 13.98038 0.91708 3.71762 -4.67743 -0.95981 -6.20378 5.71615 -0.48763 1.41423 3.59470 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3663,-.8387,.7254;2.4137,-1.2434,-.1433;1.8996,-.4236,1.9422;.6802,.2089,.1151;.4237,-1.9544,.9096;.8636,-2.7058,1.3158;.4765,2.7033,.8318;-.2664,-1.7702,-2.2275;-.4581,2.8338,1.0147;-1.1906,2.2977,-.1977;1.5233,-.7614,-2.6839;2.1256,-1.0969,-3.3502;-.6129,2.2763,1.821;1.9446,-.9098,-1.8179;-.9317,-2.1596,-1.6462;-.4521,-2.3063,-.8166;.2766,1.6756,-2.813;.7313,.8092,-2.7738;.9643,2.3395,-2.7377;-.6394,1.1687,3.0942;-1.1915,.425,2.7976;.2505,.803,3.123;-2.5958,-.2827,-.6719;-2.528,-.5141,.2736;-2.0564,-.9729,-1.1348;-1.6213,1.9352,-1.0577;-.899,1.8432,-1.7536;-2.0562,.9685,-.882;-1.8881,-1.0682,1.9224;-2.3752,-1.7325,2.4135;-1.0457,-1.4834,1.6186; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5521284670 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 1.969e-02 Time for diagonalization 0.021 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 0.031 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3663,-.8387,.7254;2.4137,-1.2434,-.1433;1.8996,-.4236,1.9422;.6802,.2089,.1151;.4237,-1.9544,.9096;.8636,-2.7058,1.3158;.4765,2.7033,.8318;-.2664,-1.7702,-2.2275;-.4581,2.8338,1.0147;-1.1906,2.2977,-.1977;1.5233,-.7614,-2.6839;2.1256,-1.0969,-3.3502;-.6129,2.2763,1.821;1.9446,-.9098,-1.8179;-.9317,-2.1596,-1.6462;-.4521,-2.3063,-.8166;.2766,1.6756,-2.813;.7313,.8092,-2.7738;.9643,2.3395,-2.7377;-.6394,1.1687,3.0942;-1.1915,.425,2.7976;.2505,.803,3.123;-2.5958,-.2827,-.6719;-2.528,-.5141,.2736;-2.0564,-.9729,-1.1348;-1.6213,1.9352,-1.0577;-.899,1.8432,-1.7536;-2.0562,.9685,-.882;-1.8881,-1.0682,1.9224;-2.3752,-1.7325,2.4135;-1.0457,-1.4834,1.6186; -1010.56030610 1116.55212847 -2127.11243457 -3626.14793301 1499.03549844 -2014.97354508 1004.41323897 2.00612006 60.999879842700 60.999879842700 121.999759685400 -64.258870053543 -5.532741502540 -69.791611556083 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5775 -681.4063 -681.2640 -531.3561 -531.2414 -531.0333 -530.8964 -530.5494 -530.5342 -530.4629 -530.2790 -530.2284 -191.8625 -35.4147 -34.1475 -34.0397 -31.8950 -31.2388 -31.0820 -30.7834 -30.6687 -30.4164 -30.2475 -30.0674 -29.9675 -17.3417 -17.3261 -17.2983 -17.1998 -17.0519 -16.8532 -16.2948 -16.2415 -16.1411 -16.0270 -15.7195 -15.0518 -14.9286 -13.8230 -13.7363 -13.3508 -13.0207 -12.8716 -12.6715 -12.5717 -12.4951 -12.3716 -12.3146 -12.0311 -11.7570 -11.6703 -11.3237 -11.1111 -10.9752 -10.7500 -10.7044 -10.4058 -10.3450 -10.2127 -10.0098 -9.9832 2.1896 2.8107 3.3356 3.8882 3.9960 4.7098 5.0052 5.8395 6.4774 6.8294 7.1669 7.5255 7.6603 8.0945 8.5364 8.6484 8.9216 9.0879 9.6670 10.1015 10.5185 10.9788 12.3785 13.2747 14.1139 15.3608 20.2217 20.9208 22.6448 22.9009 23.0393 23.1053 23.2519 23.5668 24.1920 24.3176 24.5088 24.6643 24.9400 25.5985 25.9219 26.1536 26.4061 26.4863 26.6774 27.1473 27.3005 27.3593 27.6918 28.1617 28.7890 29.0382 29.4827 29.8246 30.1202 30.4208 31.0411 31.1789 31.3456 31.5360 31.7169 31.9423 32.2038 32.4390 32.7362 33.1349 33.3377 33.5125 34.0022 34.1053 34.4656 34.6365 35.0344 35.4605 35.8423 36.0020 36.7026 36.8015 37.4778 37.7840 38.0201 38.6915 38.8391 39.6243 40.0522 40.4159 41.0988 41.8354 45.5901 46.1834 46.6138 46.8477 46.9108 47.0805 47.4059 47.5445 47.7165 47.8110 47.8481 47.9170 47.9425 47.9916 48.0433 48.1215 48.2920 48.3708 48.3991 48.6051 48.7061 48.8051 48.9502 49.0566 49.2172 49.2643 49.7882 49.8473 50.4614 50.8410 51.6634 52.1411 52.5241 52.7632 53.2261 53.5543 53.7206 54.1481 54.3972 54.7067 56.2723 57.2961 62.1401 66.1852 66.3732 67.3391 67.7749 68.1803 68.2990 68.6748 69.1905 69.2327 69.8963 71.4519 72.5525 73.2513 73.4633 73.7788 74.3700 74.5673 74.8530 75.1696 75.2050 78.2227 79.9599 84.1947 88.3089 89.1897 89.4369 270.6008 688.1521 689.1557 689.7604 692.9723 693.5029 694.2858 695.0886 696.1306 698.5026 890.9208 891.7561 899.9378 0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712842 -0.412517 -0.385564 -0.410850 -0.763088 0.442479 0.432732 0.438473 -0.868591 0.494406 -0.875659 0.438456 0.471835 0.484928 -0.872005 0.451192 -0.865627 0.472731 0.430005 -0.865642 0.453696 0.442617 -0.903776 0.459493 0.466271 -0.900406 0.492192 0.504560 -0.876833 0.434200 0.477448 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4109 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8757 0.5615 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8656 0.5463 0.5574 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5226 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4109 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8757 0.4385 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8656 0.4537 0.4426 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4774 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7989 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6802 0.8091 1.6824 0.7978 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7989 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6802 0.8091 1.6824 0.7978 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8493 0.9601 0.9153 0.8179 0.1143 0.7747 0.1522 0.7865 0.7441 0.2325 0.6322 0.5463 0.7880 0.6566 0.1286 0.1721 0.7139 0.1704 0.6635 0.7951 0.1925 0.7010 0.7647 0.1097 0.6884 0.6389 0.2844 0.1177 0.5889 0.4776 0.7907 0.6283 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775402 -1010.462014878489 -13.06333 13.97977 0.91644 3.71610 -4.67794 -0.96185 -6.20416 5.71632 -0.48784 1.41527 3.59734 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3662,-.8388,.7255;2.4137,-1.2435,-.1432;1.8995,-.4237,1.9423;.6801,.2088,.1152;.4236,-1.9545,.9097;.8634,-2.7059,1.3158;.4766,2.7036,.8319;-.2663,-1.7702,-2.2276;-.4581,2.8338,1.0146;-1.1905,2.2973,-.1976;1.5234,-.7614,-2.6836;2.1257,-1.0966,-3.3501;-.6129,2.2766,1.8211;1.9448,-.9099,-1.8178;-.9317,-2.1596,-1.6462;-.452,-2.3063,-.8166;.2764,1.6756,-2.8132;.7314,.8093,-2.7735;.9639,2.3397,-2.7384;-.6391,1.1686,3.0941;-1.1913,.425,2.7974;.2508,.8028,3.1228;-2.5958,-.2827,-.6719;-2.5279,-.514,.2736;-2.0563,-.9728,-1.1348;-1.6213,1.9352,-1.0577;-.899,1.8432,-1.7536;-2.0566,.9686,-.8824;-1.8882,-1.0683,1.9224;-2.3753,-1.7325,2.4136;-1.0457,-1.4834,1.6188; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5559043716 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 1.969e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.034 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3662,-.8388,.7255;2.4137,-1.2435,-.1432;1.8995,-.4237,1.9423;.6801,.2088,.1152;.4236,-1.9545,.9097;.8634,-2.7059,1.3158;.4766,2.7036,.8319;-.2663,-1.7702,-2.2276;-.4581,2.8338,1.0146;-1.1905,2.2973,-.1976;1.5234,-.7614,-2.6836;2.1257,-1.0966,-3.3501;-.6129,2.2766,1.8211;1.9448,-.9099,-1.8178;-.9317,-2.1596,-1.6462;-.452,-2.3063,-.8166;.2764,1.6756,-2.8132;.7314,.8093,-2.7735;.9639,2.3397,-2.7384;-.6391,1.1686,3.0941;-1.1913,.425,2.7974;.2508,.8028,3.1228;-2.5958,-.2827,-.6719;-2.5279,-.514,.2736;-2.0563,-.9728,-1.1348;-1.6213,1.9352,-1.0577;-.899,1.8432,-1.7536;-2.0566,.9686,-.8824;-1.8882,-1.0683,1.9224;-2.3753,-1.7325,2.4136;-1.0457,-1.4834,1.6188; -1010.56029711 1116.55590437 -2127.11620148 -3626.15611878 1499.03991730 -2014.97333368 1004.41303657 2.00612025 60.999879585731 60.999879585731 121.999759171462 -64.258889789809 -5.532743517819 -69.791633307627 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5765 -681.4071 -681.2650 -531.3559 -531.2414 -531.0337 -530.8949 -530.5501 -530.5320 -530.4641 -530.2786 -530.2260 -191.8630 -35.4149 -34.1476 -34.0402 -31.8948 -31.2386 -31.0820 -30.7831 -30.6684 -30.4159 -30.2476 -30.0673 -29.9670 -17.3417 -17.3262 -17.2982 -17.1998 -17.0519 -16.8531 -16.2949 -16.2415 -16.1410 -16.0264 -15.7195 -15.0520 -14.9288 -13.8226 -13.7363 -13.3506 -13.0209 -12.8713 -12.6714 -12.5718 -12.4947 -12.3716 -12.3143 -12.0310 -11.7569 -11.6704 -11.3240 -11.1113 -10.9749 -10.7500 -10.7040 -10.4056 -10.3447 -10.2130 -10.0094 -9.9823 2.1898 2.8109 3.3358 3.8883 3.9958 4.7100 5.0052 5.8397 6.4774 6.8300 7.1668 7.5257 7.6602 8.0946 8.5366 8.6485 8.9217 9.0881 9.6669 10.1017 10.5186 10.9784 12.3782 13.2746 14.1136 15.3605 20.2220 20.9213 22.6452 22.9000 23.0393 23.1043 23.2521 23.5667 24.1918 24.3192 24.5087 24.6643 24.9405 25.5987 25.9224 26.1539 26.4059 26.4862 26.6774 27.1472 27.3002 27.3591 27.6921 28.1615 28.7886 29.0385 29.4822 29.8249 30.1202 30.4210 31.0417 31.1788 31.3456 31.5362 31.7174 31.9427 32.2044 32.4390 32.7366 33.1351 33.3378 33.5122 34.0022 34.1054 34.4652 34.6370 35.0345 35.4596 35.8427 36.0025 36.7027 36.8014 37.4780 37.7832 38.0197 38.6899 38.8392 39.6241 40.0521 40.4159 41.1003 41.8348 45.5899 46.1835 46.6135 46.8480 46.9112 47.0808 47.4061 47.5447 47.7166 47.8109 47.8484 47.9176 47.9426 47.9917 48.0431 48.1215 48.2918 48.3713 48.3993 48.6054 48.7065 48.8056 48.9504 49.0565 49.2178 49.2645 49.7873 49.8481 50.4604 50.8418 51.6638 52.1417 52.5244 52.7629 53.2262 53.5550 53.7217 54.1475 54.3974 54.7072 56.2722 57.2965 62.1398 66.1849 66.3733 67.3389 67.7750 68.1811 68.2999 68.6745 69.1912 69.2321 69.8972 71.4518 72.5520 73.2508 73.4641 73.7782 74.3712 74.5665 74.8525 75.1705 75.2043 78.2225 79.9592 84.1945 88.3089 89.1894 89.4367 270.6005 688.1530 689.1556 689.7612 692.9731 693.5033 694.2859 695.0876 696.1310 698.5018 890.9213 891.7556 899.9378 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712837 -0.412508 -0.385569 -0.410844 -0.763087 0.442474 0.432723 0.438467 -0.868579 0.494418 -0.875655 0.438447 0.471841 0.484930 -0.871996 0.451196 -0.865624 0.472733 0.429997 -0.865656 0.453692 0.442628 -0.903801 0.459503 0.466281 -0.900415 0.492191 0.504561 -0.876831 0.434200 0.477448 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4108 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8757 0.5616 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8657 0.5463 0.5574 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5226 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4108 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8757 0.4384 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8657 0.4537 0.4426 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4774 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7978 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7978 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8493 0.9601 0.9153 0.8179 0.1143 0.7747 0.1522 0.7865 0.7442 0.2325 0.6322 0.5463 0.7880 0.6566 0.1286 0.1721 0.7139 0.1704 0.6635 0.7951 0.1925 0.7010 0.7647 0.1097 0.6884 0.6389 0.2844 0.1177 0.5889 0.4776 0.7907 0.6283 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775340 -1010.462003819076 -13.06257 13.97922 0.91665 3.71768 -4.67858 -0.96091 -6.20520 5.71733 -0.48786 1.41478 3.59608 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3661,-.839,.7257;2.4136,-1.2437,-.1429;1.8993,-.4241,1.9426;.6801,.2087,.1155;.4233,-1.9547,.9097;.8631,-2.7062,1.3158;.4764,2.7045,.8318;-.2661,-1.7696,-2.2273;-.4584,2.8339,1.0148;-1.1906,2.2978,-.1977;1.5238,-.761,-2.6834;2.1261,-1.0966,-3.3497;-.6127,2.2761,1.821;1.9449,-.9098,-1.8174;-.9316,-2.1596,-1.6465;-.4523,-2.3063,-.8167;.2761,1.6754,-2.8134;.7317,.8094,-2.7733;.9632,2.34,-2.7396;-.6384,1.1684,3.0942;-1.191,.4251,2.7975;.2514,.8025,3.1218;-2.5958,-.2828,-.6719;-2.5281,-.5143,.2736;-2.0564,-.973,-1.1349;-1.6214,1.9351,-1.0576;-.8991,1.8431,-1.7536;-2.0562,.9684,-.8819;-1.8884,-1.0682,1.9224;-2.3755,-1.7324,2.4137;-1.0459,-1.4834,1.6189; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5465191923 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 1.968e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.3661,-.839,.7257;2.4136,-1.2437,-.1429;1.8993,-.4241,1.9426;.6801,.2087,.1155;.4233,-1.9547,.9097;.8631,-2.7062,1.3158;.4764,2.7045,.8318;-.2661,-1.7696,-2.2273;-.4584,2.8339,1.0148;-1.1906,2.2978,-.1977;1.5238,-.761,-2.6834;2.1261,-1.0966,-3.3497;-.6127,2.2761,1.821;1.9449,-.9098,-1.8174;-.9316,-2.1596,-1.6465;-.4523,-2.3063,-.8167;.2761,1.6754,-2.8134;.7317,.8094,-2.7733;.9632,2.34,-2.7396;-.6384,1.1684,3.0942;-1.191,.4251,2.7975;.2514,.8025,3.1218;-2.5958,-.2828,-.6719;-2.5281,-.5143,.2736;-2.0564,-.973,-1.1349;-1.6214,1.9351,-1.0576;-.8991,1.8431,-1.7536;-2.0562,.9684,-.8819;-1.8884,-1.0682,1.9224;-2.3755,-1.7324,2.4137;-1.0459,-1.4834,1.6189; -1010.56030386 1116.54651919 -2127.10682305 -3626.13581437 1499.02899132 -2014.97332126 1004.41301741 2.00612028 60.999879079610 60.999879079610 121.999758159221 -64.258866644823 -5.532739944195 -69.791606589018 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5779 -681.4076 -681.2656 -531.3563 -531.2411 -531.0335 -530.8964 -530.5502 -530.5349 -530.4633 -530.2787 -530.2278 -191.8637 -35.4157 -34.1484 -34.0409 -31.8953 -31.2386 -31.0823 -30.7836 -30.6692 -30.4166 -30.2480 -30.0677 -29.9676 -17.3422 -17.3265 -17.2989 -17.2001 -17.0522 -16.8539 -16.2953 -16.2429 -16.1412 -16.0267 -15.7201 -15.0527 -14.9296 -13.8230 -13.7365 -13.3508 -13.0213 -12.8717 -12.6720 -12.5723 -12.4951 -12.3719 -12.3150 -12.0318 -11.7575 -11.6712 -11.3247 -11.1118 -10.9751 -10.7503 -10.7048 -10.4062 -10.3455 -10.2134 -10.0100 -9.9831 2.1894 2.8107 3.3353 3.8879 3.9953 4.7096 5.0052 5.8395 6.4772 6.8295 7.1663 7.5251 7.6597 8.0943 8.5365 8.6480 8.9209 9.0875 9.6676 10.1014 10.5179 10.9788 12.3775 13.2744 14.1135 15.3603 20.2218 20.9211 22.6445 22.8997 23.0396 23.1050 23.2511 23.5674 24.1910 24.3185 24.5095 24.6644 24.9394 25.5981 25.9220 26.1531 26.4056 26.4851 26.6771 27.1465 27.3002 27.3592 27.6920 28.1606 28.7882 29.0388 29.4819 29.8236 30.1192 30.4202 31.0420 31.1790 31.3448 31.5357 31.7171 31.9426 32.2030 32.4387 32.7364 33.1344 33.3369 33.5112 34.0024 34.1048 34.4639 34.6369 35.0345 35.4571 35.8415 35.9998 36.7022 36.8003 37.4783 37.7837 38.0170 38.6920 38.8404 39.6243 40.0537 40.4146 41.1066 41.8357 45.5894 46.1832 46.6133 46.8472 46.9105 47.0805 47.4056 47.5447 47.7170 47.8109 47.8483 47.9169 47.9425 47.9910 48.0428 48.1209 48.2919 48.3702 48.3989 48.6051 48.7061 48.8052 48.9500 49.0566 49.2174 49.2636 49.7880 49.8476 50.4617 50.8404 51.6628 52.1411 52.5242 52.7642 53.2261 53.5542 53.7202 54.1484 54.3967 54.7064 56.2714 57.2966 62.1393 66.1840 66.3723 67.3395 67.7748 68.1819 68.3007 68.6738 69.1912 69.2321 69.8970 71.4520 72.5520 73.2506 73.4635 73.7776 74.3722 74.5657 74.8515 75.1690 75.2031 78.2215 79.9597 84.1942 88.3087 89.1893 89.4361 270.5998 688.1528 689.1561 689.7611 692.9723 693.5043 694.2862 695.0886 696.1304 698.5024 890.9210 891.7547 899.9375 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712836 -0.412499 -0.385573 -0.410840 -0.763086 0.442481 0.432719 0.438467 -0.868590 0.494417 -0.875659 0.438453 0.471845 0.484933 -0.871992 0.451188 -0.865643 0.472748 0.429995 -0.865655 0.453669 0.442648 -0.903772 0.459497 0.466267 -0.900416 0.492189 0.504561 -0.876831 0.434202 0.477441 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4108 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8757 0.5615 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8657 0.5463 0.5574 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5226 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4108 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8757 0.4385 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8657 0.4537 0.4426 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4774 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7989 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7977 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7989 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7977 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8494 0.9600 0.9153 0.8179 0.1143 0.7747 0.1522 0.7865 0.7442 0.2325 0.6322 0.5463 0.7880 0.6566 0.1286 0.1721 0.7140 0.1704 0.6634 0.7951 0.1925 0.7011 0.7646 0.1097 0.6884 0.6389 0.2844 0.1177 0.5889 0.4775 0.7907 0.6283 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775271 -1010.462009591408 -13.06155 13.97828 0.91673 3.72068 -4.68027 -0.95959 -6.20800 5.71915 -0.48885 1.41428 3.59480 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.366,-.839,.7257;2.4136,-1.2436,-.1429;1.8992,-.4241,1.9426;.68,.2087,.1155;.4234,-1.9548,.9097;.8632,-2.7062,1.3158;.4764,2.7046,.8317;-.2662,-1.7699,-2.2275;-.4583,2.834,1.0147;-1.1905,2.2972,-.1975;1.5238,-.761,-2.6835;2.1262,-1.0966,-3.3496;-.6124,2.2764,1.821;1.9448,-.9094,-1.8174;-.9316,-2.1595,-1.6464;-.4521,-2.3063,-.8167;.2761,1.6755,-2.8134;.7313,.8093,-2.7739;.9636,2.3398,-2.7391;-.6385,1.1685,3.094;-1.1909,.425,2.7975;.2514,.8026,3.1221;-2.5958,-.2827,-.6719;-2.5279,-.5141,.2736;-2.0564,-.973,-1.1348;-1.6214,1.9352,-1.0576;-.8991,1.8432,-1.7536;-2.0565,.9685,-.8823;-1.8884,-1.0683,1.9225;-2.3755,-1.7325,2.4137;-1.046,-1.4835,1.6187; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5478884999 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 1.969e-02 Time for diagonalization 0.021 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.366,-.839,.7257;2.4136,-1.2436,-.1429;1.8992,-.4241,1.9426;.68,.2087,.1155;.4234,-1.9548,.9097;.8632,-2.7062,1.3158;.4764,2.7046,.8317;-.2662,-1.7699,-2.2275;-.4583,2.834,1.0147;-1.1905,2.2972,-.1975;1.5238,-.761,-2.6835;2.1262,-1.0966,-3.3496;-.6124,2.2764,1.821;1.9448,-.9094,-1.8174;-.9316,-2.1595,-1.6464;-.4521,-2.3063,-.8167;.2761,1.6755,-2.8134;.7313,.8093,-2.7739;.9636,2.3398,-2.7391;-.6385,1.1685,3.094;-1.1909,.425,2.7975;.2514,.8026,3.1221;-2.5958,-.2827,-.6719;-2.5279,-.5141,.2736;-2.0564,-.973,-1.1348;-1.6214,1.9352,-1.0576;-.8991,1.8432,-1.7536;-2.0565,.9685,-.8823;-1.8884,-1.0683,1.9225;-2.3755,-1.7325,2.4137;-1.046,-1.4835,1.6187; -1010.56030375 1116.54788850 -2127.10819225 -3626.13941307 1499.03122082 -2014.97336153 1004.41305778 2.00612024 60.999878953869 60.999878953869 121.999757907737 -64.258871447120 -5.532740697927 -69.791612145047 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5768 -681.4072 -681.2647 -531.3561 -531.2414 -531.0334 -530.8962 -530.5500 -530.5323 -530.4645 -530.2788 -530.2273 -191.8630 -35.4151 -34.1478 -34.0403 -31.8949 -31.2387 -31.0818 -30.7835 -30.6685 -30.4163 -30.2477 -30.0672 -29.9674 -17.3419 -17.3263 -17.2984 -17.1999 -17.0518 -16.8538 -16.2952 -16.2415 -16.1411 -16.0266 -15.7197 -15.0521 -14.9290 -13.8230 -13.7363 -13.3507 -13.0208 -12.8712 -12.6716 -12.5720 -12.4948 -12.3718 -12.3144 -12.0314 -11.7569 -11.6706 -11.3242 -11.1114 -10.9751 -10.7500 -10.7046 -10.4059 -10.3449 -10.2130 -10.0095 -9.9830 2.1896 2.8108 3.3356 3.8882 3.9958 4.7097 5.0053 5.8396 6.4772 6.8296 7.1671 7.5257 7.6604 8.0941 8.5360 8.6485 8.9214 9.0880 9.6675 10.1021 10.5186 10.9786 12.3780 13.2747 14.1137 15.3608 20.2221 20.9209 22.6453 22.8999 23.0394 23.1048 23.2519 23.5671 24.1912 24.3192 24.5096 24.6643 24.9400 25.5988 25.9219 26.1534 26.4058 26.4859 26.6775 27.1471 27.3004 27.3589 27.6920 28.1612 28.7889 29.0385 29.4828 29.8245 30.1200 30.4209 31.0415 31.1787 31.3452 31.5362 31.7173 31.9433 32.2039 32.4393 32.7365 33.1348 33.3372 33.5118 34.0025 34.1051 34.4649 34.6368 35.0342 35.4581 35.8415 36.0014 36.7023 36.8008 37.4785 37.7835 38.0175 38.6904 38.8406 39.6237 40.0532 40.4155 41.1060 41.8340 45.5897 46.1836 46.6134 46.8476 46.9112 47.0806 47.4060 47.5446 47.7167 47.8111 47.8483 47.9174 47.9426 47.9913 48.0430 48.1213 48.2918 48.3713 48.3993 48.6050 48.7067 48.8055 48.9503 49.0567 49.2176 49.2643 49.7874 49.8483 50.4609 50.8414 51.6635 52.1419 52.5244 52.7639 53.2265 53.5541 53.7220 54.1484 54.3972 54.7068 56.2721 57.2970 62.1397 66.1849 66.3730 67.3406 67.7746 68.1806 68.2995 68.6754 69.1904 69.2324 69.8973 71.4526 72.5526 73.2512 73.4633 73.7771 74.3705 74.5672 74.8522 75.1696 75.2062 78.2230 79.9598 84.1946 88.3089 89.1895 89.4362 270.6002 688.1531 689.1559 689.7615 692.9729 693.5030 694.2861 695.0890 696.1309 698.5023 890.9215 891.7554 899.9379 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712841 -0.412501 -0.385585 -0.410843 -0.763085 0.442481 0.432699 0.438458 -0.868564 0.494420 -0.875672 0.438453 0.471841 0.484942 -0.871986 0.451199 -0.865640 0.472735 0.430008 -0.865666 0.453678 0.442659 -0.903794 0.459506 0.466275 -0.900421 0.492188 0.504560 -0.876822 0.434200 0.477439 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4108 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8757 0.5615 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8657 0.5463 0.5573 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5226 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4108 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8757 0.4385 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8657 0.4537 0.4427 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4774 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7977 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7977 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8494 0.9600 0.9153 0.8179 0.1143 0.7747 0.1522 0.7865 0.7442 0.2325 0.6322 0.5463 0.7880 0.6566 0.1286 0.1722 0.7139 0.1704 0.6634 0.7951 0.1925 0.7010 0.7646 0.1097 0.6884 0.6389 0.2844 0.1177 0.5889 0.4775 0.7907 0.6283 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775178 -1010.462010280329 -13.06104 13.97800 0.91697 3.72008 -4.68047 -0.96039 -6.20807 5.71927 -0.48879 1.41495 3.59652 Orca 5.0.4 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.366,-.839,.7257;2.4136,-1.2436,-.1429;1.8992,-.4241,1.9426;.68,.2087,.1155;.4234,-1.9548,.9097;.8632,-2.7062,1.3158;.4764,2.7046,.8317;-.2662,-1.7699,-2.2275;-.4583,2.834,1.0147;-1.1905,2.2972,-.1975;1.5238,-.761,-2.6835;2.1262,-1.0966,-3.3496;-.6124,2.2764,1.821;1.9448,-.9094,-1.8174;-.9316,-2.1595,-1.6464;-.4521,-2.3063,-.8167;.2761,1.6755,-2.8134;.7313,.8093,-2.7739;.9636,2.3398,-2.7391;-.6385,1.1685,3.094;-1.1909,.425,2.7975;.2514,.8026,3.1221;-2.5958,-.2827,-.6719;-2.5279,-.5141,.2736;-2.0564,-.973,-1.1348;-1.6214,1.9352,-1.0576;-.8991,1.8432,-1.7536;-2.0565,.9685,-.8823;-1.8884,-1.0683,1.9225;-2.3755,-1.7325,2.4137;-1.046,-1.4835,1.6187; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.5478884999 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 1.969e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.031 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.366,-.839,.7257;2.4136,-1.2436,-.1429;1.8992,-.4241,1.9426;.68,.2087,.1155;.4234,-1.9548,.9097;.8632,-2.7062,1.3158;.4764,2.7046,.8317;-.2662,-1.7699,-2.2275;-.4583,2.834,1.0147;-1.1905,2.2972,-.1975;1.5238,-.761,-2.6835;2.1262,-1.0966,-3.3496;-.6124,2.2764,1.821;1.9448,-.9094,-1.8174;-.9316,-2.1595,-1.6464;-.4521,-2.3063,-.8167;.2761,1.6755,-2.8134;.7313,.8093,-2.7739;.9636,2.3398,-2.7391;-.6385,1.1685,3.094;-1.1909,.425,2.7975;.2514,.8026,3.1221;-2.5958,-.2827,-.6719;-2.5279,-.5141,.2736;-2.0564,-.973,-1.1348;-1.6214,1.9352,-1.0576;-.8991,1.8432,-1.7536;-2.0565,.9685,-.8823;-1.8884,-1.0683,1.9225;-2.3755,-1.7325,2.4137;-1.046,-1.4835,1.6187; -1010.56030186 1116.54788850 -2127.10819036 -3626.13932420 1499.03113384 -2014.97330738 1004.41300552 2.00612029 60.999878952399 60.999878952399 121.999757904798 -64.258873422681 -5.532740705243 -69.791614127924 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -681.5774 -681.4072 -681.2653 -531.3559 -531.2412 -531.0334 -530.8959 -530.5499 -530.5343 -530.4631 -530.2782 -530.2274 -191.8632 -35.4152 -34.1480 -34.0405 -31.8949 -31.2386 -31.0819 -30.7834 -30.6688 -30.4163 -30.2477 -30.0674 -29.9674 -17.3419 -17.3263 -17.2985 -17.1999 -17.0519 -16.8536 -16.2950 -16.2421 -16.1410 -16.0266 -15.7198 -15.0523 -14.9292 -13.8230 -13.7363 -13.3507 -13.0209 -12.8715 -12.6717 -12.5721 -12.4948 -12.3718 -12.3145 -12.0314 -11.7571 -11.6707 -11.3243 -11.1115 -10.9750 -10.7501 -10.7045 -10.4060 -10.3451 -10.2131 -10.0095 -9.9829 2.1896 2.8108 3.3355 3.8882 3.9957 4.7097 5.0052 5.8396 6.4772 6.8296 7.1669 7.5256 7.6603 8.0940 8.5360 8.6484 8.9213 9.0879 9.6674 10.1019 10.5187 10.9785 12.3779 13.2746 14.1136 15.3607 20.2220 20.9210 22.6452 22.8998 23.0394 23.1047 23.2518 23.5670 24.1911 24.3192 24.5095 24.6643 24.9400 25.5987 25.9220 26.1532 26.4057 26.4858 26.6775 27.1471 27.3004 27.3589 27.6920 28.1611 28.7888 29.0385 29.4828 29.8244 30.1200 30.4207 31.0416 31.1787 31.3452 31.5361 31.7173 31.9431 32.2039 32.4392 32.7364 33.1347 33.3372 33.5118 34.0025 34.1050 34.4647 34.6367 35.0342 35.4580 35.8414 36.0013 36.7023 36.8007 37.4785 37.7834 38.0173 38.6904 38.8406 39.6237 40.0531 40.4154 41.1059 41.8340 45.5895 46.1835 46.6134 46.8475 46.9112 47.0806 47.4061 47.5447 47.7167 47.8111 47.8484 47.9170 47.9425 47.9913 48.0431 48.1214 48.2919 48.3708 48.3992 48.6050 48.7067 48.8055 48.9503 49.0566 49.2175 49.2642 49.7874 49.8480 50.4609 50.8415 51.6635 52.1417 52.5244 52.7639 53.2263 53.5542 53.7219 54.1483 54.3972 54.7067 56.2721 57.2969 62.1396 66.1848 66.3729 67.3404 67.7745 68.1807 68.2994 68.6750 69.1905 69.2324 69.8974 71.4525 72.5525 73.2512 73.4633 73.7771 74.3705 74.5673 74.8520 75.1698 75.2055 78.2228 79.9601 84.1945 88.3088 89.1893 89.4361 270.6000 688.1531 689.1562 689.7614 692.9728 693.5033 694.2861 695.0887 696.1313 698.5026 890.9212 891.7550 899.9376 -0.0000000 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 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.712843 -0.412504 -0.385588 -0.410843 -0.763084 0.442480 0.432700 0.438457 -0.868568 0.494415 -0.875674 0.438450 0.471846 0.484945 -0.871990 0.451202 -0.865639 0.472735 0.430007 -0.865665 0.453677 0.442660 -0.903790 0.459503 0.466274 -0.900420 0.492188 0.504564 -0.876820 0.434201 0.477438 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2872 9.4125 9.3856 9.4108 8.7631 0.5575 0.5673 0.5615 8.8686 0.5056 8.8757 0.5616 0.5282 0.5151 8.8720 0.5488 8.8656 0.5273 0.5700 8.8657 0.5463 0.5573 8.9038 0.5405 0.5337 8.9004 0.5078 0.4954 8.8768 0.5658 0.5226 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7128 -0.4125 -0.3856 -0.4108 -0.7631 0.4425 0.4327 0.4385 -0.8686 0.4944 -0.8757 0.4384 0.4718 0.4849 -0.8720 0.4512 -0.8656 0.4727 0.4300 -0.8657 0.4537 0.4427 -0.9038 0.4595 0.4663 -0.9004 0.4922 0.5046 -0.8768 0.4342 0.4774 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7977 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 3.6459 1.0023 1.0266 0.9900 1.8771 0.7824 0.7990 0.8162 1.6946 0.7847 1.6848 0.7908 0.8045 0.7802 1.6803 0.8091 1.6824 0.7977 0.7962 1.6885 0.8107 0.8002 1.6696 0.8082 0.8110 1.6776 0.7867 0.7651 1.6890 0.7943 0.7894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8494 0.9600 0.9153 0.8179 0.1143 0.7747 0.1522 0.7865 0.7442 0.2325 0.6322 0.5463 0.7880 0.6566 0.1286 0.1722 0.7139 0.1704 0.6635 0.7951 0.1925 0.7011 0.7646 0.1097 0.6884 0.6389 0.2844 0.1177 0.5889 0.4775 0.7907 0.6283 0 1 0 2 0 3 0 4 1 13 4 5 4 30 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 12 19 14 15 14 24 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013775178 -1010.462008393091 -13.06104 13.97798 0.91694 3.72008 -4.68044 -0.96036 -6.20807 5.71932 -0.48874 1.41490 3.59639