Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0215,.5426,.3838;1.9655,-.0087,1.2304;-.1431,.8262,1.1419;1.4417,1.6774,-.258;.6966,-.4907,-.6794;.0869,-1.2726,-.4016;.4061,-.1214,-1.5944;-1.3389,2.4827,-.9218;-1.821,.3264,.9352;1.1956,-3.1221,2.4379;-.1387,.4768,-2.8476;-.8453,1.0749,-2.4982;-.8498,-2.3189,.1265;-1.7004,-1.8764,.2496;.518,1.0413,-3.2636;-.4817,-2.4824,1.0227;-2.6514,.0477,.5152;-3.3506,.2158,1.1505;-1.9008,1.9687,-1.5088;-2.3503,1.3323,-.929;.5404,-2.4196,2.4554;1.0436,-1.6028,2.3507; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 690.2961226688 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 1.974e-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 0.008 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.0215,.5426,.3838;1.9655,-.0087,1.2304;-.1431,.8262,1.1419;1.4417,1.6774,-.258;.6966,-.4907,-.6794;.0869,-1.2726,-.4016;.4061,-.1214,-1.5944;-1.3389,2.4827,-.9218;-1.821,.3264,.9352;1.1956,-3.1221,2.4379;-.1387,.4768,-2.8476;-.8453,1.0749,-2.4982;-.8498,-2.3189,.1265;-1.7004,-1.8764,.2496;.518,1.0413,-3.2636;-.4817,-2.4824,1.0227;-2.6514,.0477,.5152;-3.3506,.2158,1.1505;-1.9008,1.9687,-1.5088;-2.3503,1.3323,-.929;.5404,-2.4196,2.4554;1.0436,-1.6028,2.3507; -781.68941767 690.29612267 -1471.98554034 -2459.14942167 987.16388133 -1558.67397139 776.98455371 2.00605529 46.000007786328 46.000007786328 92.000015572655 -49.225470321214 -4.184845923283 -53.410316244497 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9642 -681.5928 -681.5013 -531.3386 -531.2023 -531.0198 -530.9178 -530.8134 -530.8097 -192.3584 -35.7449 -34.4644 -34.3816 -31.7151 -31.2041 -31.1309 -30.9525 -30.6086 -30.4636 -17.8570 -17.6673 -17.2920 -16.8445 -16.8298 -16.6951 -16.5657 -15.9797 -15.3467 -15.0549 -13.6891 -13.4014 -13.3042 -13.0163 -12.8329 -12.6269 -12.5818 -12.3982 -12.0147 -11.8981 -11.5516 -11.4179 -10.9928 -10.7962 -10.7598 -10.5258 -10.4555 2.2599 3.0424 3.3914 4.1852 4.9508 5.4553 6.4064 6.5777 6.8164 7.4477 8.0490 8.2397 8.7100 8.9299 9.6750 10.6129 11.4356 12.9032 14.5185 15.0248 21.4534 22.3705 22.4192 23.1678 23.5902 24.1030 24.2813 24.4256 24.7253 24.9530 25.6236 26.1094 26.4713 26.7759 27.1121 27.5679 28.2949 28.6792 29.5456 29.6475 29.9307 30.1817 30.6962 31.0534 31.2286 31.2889 32.3582 32.6739 32.9105 33.3809 33.5850 33.8714 34.3515 34.4792 34.6740 35.0541 35.4246 35.8897 36.3914 36.8589 37.0593 37.6254 37.8193 39.5067 40.2195 40.8936 41.2507 44.8352 45.4808 45.9798 46.8597 47.4089 47.4287 47.6388 47.7161 47.7958 47.8523 47.9924 48.0362 48.1381 48.2957 48.4771 48.6296 48.6697 49.0090 49.2924 49.4351 49.6947 50.7556 51.5360 52.0278 52.4438 53.0607 53.5977 53.9729 56.3818 56.7677 59.5865 65.0758 65.6544 66.5516 67.5925 67.8013 68.4080 68.4882 69.4739 69.6536 72.5150 72.6765 73.4179 73.7855 74.0969 76.3660 79.8738 82.3550 87.9712 88.7442 89.8590 270.1396 687.8951 687.9715 690.6993 693.0321 694.5293 698.3646 890.4776 891.8892 899.7157 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.740480 -0.373422 -0.415725 -0.363149 -0.814693 0.505441 0.514371 0.440849 0.459652 0.434315 -0.860240 0.469380 -0.873905 0.446218 0.439474 0.461342 -0.865080 0.434554 -0.851901 0.451170 -0.841574 0.462445 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2595 9.3734 9.4157 9.3631 8.8147 0.4946 0.4856 0.5592 0.5403 0.5657 8.8602 0.5306 8.8739 0.5538 0.5605 0.5387 8.8651 0.5654 8.8519 0.5488 8.8416 0.5376 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7405 -0.3734 -0.4157 -0.3631 -0.8147 0.5054 0.5144 0.4408 0.4597 0.4343 -0.8602 0.4694 -0.8739 0.4462 0.4395 0.4613 -0.8651 0.4346 -0.8519 0.4512 -0.8416 0.4624 3.6048 1.0417 0.9911 1.0479 1.8134 0.7692 0.7596 0.7914 0.8016 0.7925 1.7061 0.8027 1.6987 0.8081 0.7897 0.8088 1.6801 0.7942 1.6963 0.8127 1.6956 0.7891 3.6048 1.0417 0.9911 1.0479 1.8134 0.7692 0.7596 0.7914 0.8016 0.7925 1.7061 0.8027 1.6987 0.8081 0.7897 0.8088 1.6801 0.7942 1.6963 0.8127 1.6956 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9534 0.8399 1.0050 0.7175 0.1011 0.5201 0.5177 0.2426 0.2352 0.7811 0.6888 0.7937 0.6402 0.7865 0.1605 0.7387 0.6648 0.1425 0.7929 0.1034 0.7092 0.7301 0 1 0 2 0 3 0 4 2 8 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.008752435 -781.620133577249 -11.76372 10.88981 -0.87391 -6.76115 6.47307 -0.28808 -4.17445 4.60738 0.43293 1.01693 2.58482 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.021,.5423,.3838;1.965,-.01,1.2295;-.1434,.8267,1.1428;1.4421,1.677,-.2575;.695,-.4901,-.6793;.085,-1.2714,-.4023;.4059,-.1207,-1.5944;-1.3384,2.4814,-.9217;-1.8222,.3278,.9338;1.1967,-3.1231,2.4377;-.1394,.4769,-2.8473;-.8447,1.0758,-2.4978;-.849,-2.3179,.1275;-1.6999,-1.8764,.2506;.5175,1.0408,-3.2632;-.4818,-2.4824,1.0236;-2.6516,.0473,.5141;-3.3505,.2164,1.1487;-1.9013,1.9701,-1.5098;-2.3509,1.3324,-.9312;.5425,-2.4212,2.4565;1.0463,-1.6047,2.353; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 690.2969935870 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 1.975e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.021,.5423,.3838;1.965,-.01,1.2295;-.1434,.8267,1.1428;1.4421,1.677,-.2575;.695,-.4901,-.6793;.085,-1.2714,-.4023;.4059,-.1207,-1.5944;-1.3384,2.4814,-.9217;-1.8222,.3278,.9338;1.1967,-3.1231,2.4377;-.1394,.4769,-2.8473;-.8447,1.0758,-2.4978;-.849,-2.3179,.1275;-1.6999,-1.8764,.2506;.5175,1.0408,-3.2632;-.4818,-2.4824,1.0236;-2.6516,.0473,.5141;-3.3505,.2164,1.1487;-1.9013,1.9701,-1.5098;-2.3509,1.3324,-.9312;.5425,-2.4212,2.4565;1.0463,-1.6047,2.353; -781.68939080 690.29699359 -1471.98638439 -2459.14664436 987.16025997 -1558.68302925 776.99363845 2.00604349 46.000008756535 46.000008756535 92.000017513070 -49.226647684534 -4.184923944268 -53.411571628802 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9598 -681.5900 -681.5011 -531.3391 -531.2015 -531.0142 -530.9192 -530.8158 -530.8114 -192.3567 -35.7415 -34.4612 -34.3804 -31.7220 -31.2113 -31.1357 -30.9586 -30.6142 -30.4692 -17.8589 -17.6744 -17.2952 -16.8491 -16.8331 -16.6979 -16.5675 -15.9805 -15.3454 -15.0533 -13.6905 -13.4029 -13.3037 -13.0166 -12.8328 -12.6280 -12.5856 -12.3991 -12.0158 -11.8974 -11.5499 -11.4186 -10.9955 -10.7964 -10.7610 -10.5282 -10.4590 2.2618 3.0485 3.3943 4.1866 4.9564 5.4603 6.4106 6.5740 6.8191 7.4491 8.0469 8.2405 8.7106 8.9317 9.6833 10.6139 11.4387 12.9052 14.5179 15.0257 21.4471 22.3689 22.4186 23.1617 23.5942 24.1071 24.2864 24.4339 24.7258 24.9597 25.6256 26.1176 26.4791 26.7796 27.1135 27.5672 28.2965 28.6777 29.5483 29.6462 29.9315 30.1774 30.7018 31.0551 31.2332 31.2872 32.3601 32.6744 32.9108 33.3835 33.5873 33.8775 34.3474 34.4791 34.6721 35.0560 35.4251 35.8921 36.3936 36.8594 37.0638 37.6263 37.8193 39.5080 40.2206 40.8915 41.2543 44.8357 45.4888 45.9741 46.8574 47.4033 47.4277 47.6323 47.7124 47.7901 47.8475 47.9908 48.0345 48.1363 48.2939 48.4744 48.6270 48.6718 49.0067 49.2925 49.4375 49.6974 50.7522 51.5314 52.0298 52.4474 53.0583 53.5960 53.9758 56.3792 56.7610 59.5999 65.0911 65.6468 66.5475 67.5919 67.8038 68.4218 68.5051 69.4759 69.6608 72.5255 72.6948 73.4090 73.8016 74.1123 76.3983 79.9080 82.3642 87.9634 88.7500 89.8578 270.1441 687.8977 687.9748 690.6966 693.0302 694.5315 698.3679 890.4714 891.8898 899.7135 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.740288 -0.373284 -0.416008 -0.363175 -0.814540 0.505699 0.514373 0.440872 0.459597 0.434317 -0.860232 0.469274 -0.873926 0.446292 0.439496 0.461421 -0.865108 0.434564 -0.851735 0.451071 -0.841628 0.462373 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2597 9.3733 9.4160 9.3632 8.8145 0.4943 0.4856 0.5591 0.5404 0.5657 8.8602 0.5307 8.8739 0.5537 0.5605 0.5386 8.8651 0.5654 8.8517 0.5489 8.8416 0.5376 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7403 -0.3733 -0.4160 -0.3632 -0.8145 0.5057 0.5144 0.4409 0.4596 0.4343 -0.8602 0.4693 -0.8739 0.4463 0.4395 0.4614 -0.8651 0.4346 -0.8517 0.4511 -0.8416 0.4624 3.6051 1.0419 0.9907 1.0479 1.8135 0.7689 0.7596 0.7914 0.8017 0.7925 1.7061 0.8029 1.6986 0.8080 0.7897 0.8088 1.6800 0.7942 1.6965 0.8128 1.6954 0.7891 3.6051 1.0419 0.9907 1.0479 1.8135 0.7689 0.7596 0.7914 0.8017 0.7925 1.7061 0.8029 1.6986 0.8080 0.7897 0.8088 1.6800 0.7942 1.6965 0.8128 1.6954 0.7891 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9537 0.8396 1.0050 0.7178 0.1011 0.5200 0.5177 0.2425 0.2352 0.7810 0.6889 0.7937 0.6403 0.7865 0.1606 0.7387 0.6650 0.1422 0.7929 0.1032 0.7094 0.7304 0 1 0 2 0 3 0 4 2 8 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.008751947 -781.620137637344 -11.76156 10.88746 -0.87411 -6.75933 6.46910 -0.29022 -4.17668 4.60688 0.43020 1.01655 2.58386 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.021,.5423,.3838;1.965,-.01,1.2295;-.1434,.8267,1.1428;1.4421,1.677,-.2575;.695,-.4901,-.6793;.085,-1.2714,-.4023;.4059,-.1207,-1.5944;-1.3384,2.4814,-.9217;-1.8222,.3278,.9338;1.1967,-3.1231,2.4377;-.1394,.4769,-2.8473;-.8447,1.0758,-2.4978;-.849,-2.3179,.1275;-1.6999,-1.8764,.2506;.5175,1.0408,-3.2632;-.4818,-2.4824,1.0236;-2.6516,.0473,.5141;-3.3505,.2164,1.1487;-1.9013,1.9701,-1.5098;-2.3509,1.3324,-.9312;.5425,-2.4212,2.4565;1.0463,-1.6047,2.353; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 690.2969935870 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 1.975e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.021,.5423,.3838;1.965,-.01,1.2295;-.1434,.8267,1.1428;1.4421,1.677,-.2575;.695,-.4901,-.6793;.085,-1.2714,-.4023;.4059,-.1207,-1.5944;-1.3384,2.4814,-.9217;-1.8222,.3278,.9338;1.1967,-3.1231,2.4377;-.1394,.4769,-2.8473;-.8447,1.0758,-2.4978;-.849,-2.3179,.1275;-1.6999,-1.8764,.2506;.5175,1.0408,-3.2632;-.4818,-2.4824,1.0236;-2.6516,.0473,.5141;-3.3505,.2164,1.1487;-1.9013,1.9701,-1.5098;-2.3509,1.3324,-.9312;.5425,-2.4212,2.4565;1.0463,-1.6047,2.353; -781.68938018 690.29699359 -1471.98637377 -2459.14600577 987.15963201 -1558.68234823 776.99296805 2.00604434 46.000008756892 46.000008756892 92.000017513784 -49.226628142563 -4.184923219741 -53.411551362304 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-11.5500 -11.4183 -10.9949 -10.7957 -10.7606 -10.5278 -10.4588 2.2619 3.0487 3.3944 4.1866 4.9566 5.4605 6.4108 6.5741 6.8194 7.4491 8.0472 8.2407 8.7107 8.9318 9.6835 10.6141 11.4388 12.9051 14.5179 15.0257 21.4473 22.3690 22.4188 23.1618 23.5943 24.1072 24.2866 24.4341 24.7260 24.9600 25.6258 26.1180 26.4792 26.7797 27.1137 27.5675 28.2968 28.6779 29.5484 29.6465 29.9318 30.1777 30.7022 31.0554 31.2335 31.2875 32.3601 32.6745 32.9109 33.3836 33.5873 33.8777 34.3476 34.4792 34.6722 35.0560 35.4252 35.8921 36.3936 36.8595 37.0638 37.6263 37.8193 39.5081 40.2207 40.8916 41.2545 44.8357 45.4889 45.9741 46.8576 47.4037 47.4280 47.6327 47.7128 47.7904 47.8478 47.9913 48.0345 48.1367 48.2942 48.4747 48.6272 48.6720 49.0067 49.2928 49.4378 49.6977 50.7524 51.5317 52.0301 52.4478 53.0585 53.5963 53.9761 56.3793 56.7611 59.6001 65.0916 65.6468 66.5475 67.5920 67.8041 68.4220 68.5055 69.4759 69.6609 72.5256 72.6951 73.4094 73.8019 74.1126 76.3986 79.9084 82.3644 87.9632 88.7500 89.8578 270.1440 687.8991 687.9755 690.6981 693.0310 694.5323 698.3692 890.4708 891.8897 899.7132 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.740287 -0.373287 -0.416019 -0.363174 -0.814519 0.505693 0.514367 0.440874 0.459588 0.434304 -0.860219 0.469269 -0.873918 0.446286 0.439490 0.461414 -0.865081 0.434553 -0.851743 0.451072 -0.841598 0.462359 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2597 9.3733 9.4160 9.3632 8.8145 0.4943 0.4856 0.5591 0.5404 0.5657 8.8602 0.5307 8.8739 0.5537 0.5605 0.5386 8.8651 0.5654 8.8517 0.5489 8.8416 0.5376 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.7403 -0.3733 -0.4160 -0.3632 -0.8145 0.5057 0.5144 0.4409 0.4596 0.4343 -0.8602 0.4693 -0.8739 0.4463 0.4395 0.4614 -0.8651 0.4346 -0.8517 0.4511 -0.8416 0.4624 3.6051 1.0419 0.9907 1.0479 1.8135 0.7689 0.7596 0.7914 0.8017 0.7925 1.7061 0.8029 1.6986 0.8080 0.7897 0.8088 1.6801 0.7942 1.6965 0.8128 1.6955 0.7891 3.6051 1.0419 0.9907 1.0479 1.8135 0.7689 0.7596 0.7914 0.8017 0.7925 1.7061 0.8029 1.6986 0.8080 0.7897 0.8088 1.6801 0.7942 1.6965 0.8128 1.6955 0.7891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9537 0.8395 1.0050 0.7178 0.1011 0.5200 0.5177 0.2425 0.2352 0.7810 0.6890 0.7937 0.6403 0.7865 0.1606 0.7387 0.6650 0.1422 0.7929 0.1032 0.7094 0.7304 0 1 0 2 0 3 0 4 2 8 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 15 20 16 17 16 19 18 19 20 21 -0.008751947 -781.620127014647 -11.76156 10.88744 -0.87412 -6.75933 6.46906 -0.29026 -4.17668 4.60685 0.43017 1.01656 2.58388