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:.756,.467,.6329;.471,.6865,1.9619;.5663,1.6113,-.1386;2.0506,-.0177,.4724;-.2425,-.5613,.1158;-.1775,-1.4805,.5492;-.3283,-.6212,-.9117;-1.2164,2.3115,-.2761;-2.5033,1.5372,-1.8725;1.6743,-1.2454,3.4055;-.4882,-.6097,-2.3783;-1.2773,-.0399,-2.5917;.0579,-2.7983,1.3052;.3596,-3.5332,.7658;.2729,-.1766,-2.773;.7915,-2.5922,1.9322;-2.5424,.9915,-2.6914;-2.6061,1.6072,-3.4236;-2.1705,2.387,-.4166;-2.5619,1.9534,.3462;2.093,-1.8813,2.817;2.4962,-1.3284,2.137; 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 667.6474747905 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.034e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.756,.467,.6329;.471,.6865,1.9619;.5663,1.6113,-.1386;2.0506,-.0177,.4724;-.2425,-.5613,.1158;-.1775,-1.4805,.5492;-.3283,-.6212,-.9117;-1.2164,2.3115,-.2761;-2.5033,1.5372,-1.8725;1.6743,-1.2454,3.4055;-.4882,-.6097,-2.3783;-1.2773,-.0399,-2.5917;.0579,-2.7983,1.3052;.3596,-3.5332,.7658;.2729,-.1766,-2.773;.7915,-2.5922,1.9322;-2.5424,.9915,-2.6914;-2.6061,1.6072,-3.4236;-2.1705,2.387,-.4166;-2.5619,1.9534,.3462;2.093,-1.8813,2.817;2.4962,-1.3284,2.137; -781.68724090 667.64747479 -1449.33471569 -2414.13203026 964.79731457 -1558.69075221 777.00351131 2.00602794 45.999987538488 45.999987538488 91.999975076977 -49.230348375379 -4.184687008752 -53.415035384130 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 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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 -681.8103 -681.6103 -681.4745 -531.4001 -530.9449 -530.9429 -530.9142 -530.7252 -530.5124 -192.3000 -35.6921 -34.4633 -34.2910 -31.7386 -31.1335 -30.9407 -30.7529 -30.5936 -30.2629 -17.8695 -17.7319 -16.9207 -16.8252 -16.6441 -16.5734 -16.4447 -15.9219 -15.2839 -15.0647 -13.7520 -13.4607 -13.2275 -12.8659 -12.7188 -12.6250 -12.5721 -12.0969 -11.9918 -11.8260 -11.5018 -11.3476 -10.8188 -10.7157 -10.5515 -10.5037 -10.3024 2.6367 3.0197 3.6570 4.0068 4.2147 5.5980 6.0910 6.5632 7.5442 7.7408 7.9868 8.2678 8.9664 9.1380 10.0840 10.6190 11.0300 13.2788 14.0937 15.0893 21.3518 22.4252 22.5448 22.7535 23.2218 23.4718 24.3656 24.7090 24.9128 25.0684 25.8170 26.4469 26.5083 26.7471 27.0390 27.9238 28.3001 28.4573 29.3743 30.1733 30.2604 30.7877 31.0194 31.1684 31.4101 31.8283 32.1607 32.4002 32.7351 33.1822 33.2759 33.6288 33.8464 34.0344 34.2229 34.8881 35.0401 35.6295 36.6122 36.6736 37.0900 37.3365 37.8585 39.5561 40.2264 41.3614 42.2907 45.3203 45.6986 45.9194 46.7607 47.2099 47.5573 47.6767 47.8285 47.8579 47.9645 47.9921 48.2064 48.2107 48.4234 48.5508 48.5790 48.7350 48.8353 48.9869 49.0885 49.3604 50.3171 51.9555 52.1717 52.8162 52.9813 53.3991 54.3026 55.2808 57.3411 59.4374 65.0903 66.6092 67.1666 67.6052 68.2558 68.3073 69.0374 69.6242 69.8237 72.3098 73.0935 73.9481 74.0639 75.4760 76.2949 79.5362 82.2731 88.6753 89.0394 89.1558 270.1640 687.6286 688.4069 691.6177 693.4873 694.9426 698.0524 890.9536 891.5845 899.8818 -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 0.722255 -0.373032 -0.390731 -0.387337 -0.817925 0.512997 0.517152 0.469721 0.461450 0.444851 -0.871771 0.475156 -0.863077 0.434334 0.437127 0.465800 -0.871895 0.425871 -0.853722 0.437223 -0.833404 0.458958 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 4.2777 9.3730 9.3907 9.3873 8.8179 0.4870 0.4828 0.5303 0.5385 0.5551 8.8718 0.5248 8.8631 0.5657 0.5629 0.5342 8.8719 0.5741 8.8537 0.5628 8.8334 0.5410 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 0.7223 -0.3730 -0.3907 -0.3873 -0.8179 0.5130 0.5172 0.4697 0.4615 0.4449 -0.8718 0.4752 -0.8631 0.4343 0.4371 0.4658 -0.8719 0.4259 -0.8537 0.4372 -0.8334 0.4590 3.6384 1.0372 1.0228 1.0250 1.8131 0.7612 0.7537 0.7914 0.8106 0.7881 1.6878 0.8005 1.6915 0.7931 0.7914 0.8062 1.6648 0.7999 1.6921 0.7902 1.7231 0.7906 3.6384 1.0372 1.0228 1.0250 1.8131 0.7612 0.7537 0.7914 0.8106 0.7881 1.6878 0.8005 1.6915 0.7931 0.7914 0.8062 1.6648 0.7999 1.6921 0.7902 1.7231 0.7906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9912 0.8994 0.9392 0.7087 0.5392 0.5101 0.2154 0.2367 0.7049 0.6539 0.1555 0.7796 0.6166 0.7874 0.1810 0.7914 0.6463 0.1588 0.7990 0.7910 0.7404 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008055356 -781.620424136307 -8.64535 8.45843 -0.18692 -6.11716 5.69692 -0.42024 -6.40132 5.58508 -0.81624 0.93691 2.38143 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:.7559,.4671,.6325;.471,.6863,1.9613;.5662,1.6114,-.1389;2.0505,-.0177,.4716;-.2426,-.5611,.1154;-.1777,-1.4801,.5488;-.3284,-.6221,-.9121;-1.2165,2.3109,-.2737;-2.5016,1.5385,-1.8715;1.6722,-1.2452,3.4038;-.4884,-.6116,-2.3787;-1.2769,-.041,-2.5919;.0585,-2.7983,1.3034;.3628,-3.5317,.7647;.273,-.179,-2.7732;.7889,-2.592,1.9334;-2.5405,.9918,-2.6891;-2.6063,1.6058,-3.4219;-2.1699,2.3868,-.4157;-2.5625,1.9551,.3465;2.0912,-1.8804,2.8157;2.4958,-1.3268,2.1374; 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 667.7821262711 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.033e-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 0.023 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 4 163.80260959999998 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:.7559,.4671,.6325;.471,.6863,1.9613;.5662,1.6114,-.1389;2.0505,-.0177,.4716;-.2426,-.5611,.1154;-.1777,-1.4801,.5488;-.3284,-.6221,-.9121;-1.2165,2.3109,-.2737;-2.5016,1.5385,-1.8715;1.6722,-1.2452,3.4038;-.4884,-.6116,-2.3787;-1.2769,-.041,-2.5919;.0585,-2.7983,1.3034;.3628,-3.5317,.7647;.273,-.179,-2.7732;.7889,-2.592,1.9334;-2.5405,.9918,-2.6891;-2.6063,1.6058,-3.4219;-2.1699,2.3868,-.4157;-2.5625,1.9551,.3465;2.0912,-1.8804,2.8157;2.4958,-1.3268,2.1374; -781.68726126 667.78212627 -1449.46938753 -2414.40075773 964.93137020 -1558.70055201 777.01329075 2.00601530 45.999988723206 45.999988723206 91.999977446412 -49.231648081079 -4.184818497890 -53.416466578970 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 -681.8091 -681.6078 -681.4765 -531.3973 -530.9431 -530.9401 -530.9110 -530.7225 -530.5096 -192.2986 -35.6919 -34.4627 -34.2915 -31.7380 -31.1373 -30.9445 -30.7578 -30.5967 -30.2664 -17.8669 -17.7320 -16.9201 -16.8308 -16.6486 -16.5787 -16.4504 -15.9224 -15.2835 -15.0651 -13.7524 -13.4629 -13.2284 -12.8654 -12.7189 -12.6256 -12.5713 -12.0949 -11.9927 -11.8254 -11.5016 -11.3461 -10.8189 -10.7151 -10.5491 -10.5042 -10.3027 2.6424 3.0260 3.6622 4.0141 4.2203 5.6024 6.0970 6.5682 7.5502 7.7468 7.9902 8.2717 8.9734 9.1477 10.0865 10.6247 11.0309 13.2822 14.0973 15.0924 21.3553 22.4247 22.5429 22.7582 23.2195 23.4713 24.3688 24.7136 24.9195 25.0672 25.8221 26.4511 26.5092 26.7547 27.0424 27.9258 28.2997 28.4617 29.3782 30.1757 30.2648 30.7910 31.0226 31.1725 31.4191 31.8351 32.1663 32.4034 32.7382 33.1881 33.2759 33.6311 33.8493 34.0392 34.2253 34.8899 35.0411 35.6370 36.6119 36.6794 37.0902 37.3383 37.8611 39.5589 40.2292 41.3623 42.2926 45.3240 45.6989 45.9200 46.7613 47.2093 47.5552 47.6747 47.8306 47.8598 47.9651 47.9902 48.2034 48.2148 48.4223 48.5491 48.5781 48.7381 48.8353 48.9867 49.0895 49.3622 50.3222 51.9530 52.1726 52.8169 52.9849 53.4032 54.3101 55.2847 57.3469 59.4373 65.1032 66.6392 67.1721 67.6100 68.2626 68.3190 69.0580 69.6354 69.8261 72.3318 73.1199 73.9711 74.0807 75.4995 76.3131 79.5488 82.2766 88.6776 89.0402 89.1607 270.1663 687.6382 688.4180 691.6226 693.4879 694.9491 698.0547 890.9557 891.5888 899.8869 -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 0.722188 -0.372932 -0.390670 -0.387417 -0.817942 0.513089 0.517090 0.469859 0.461633 0.444818 -0.871727 0.475241 -0.863279 0.434438 0.437097 0.465935 -0.872132 0.425898 -0.853939 0.437262 -0.833532 0.459023 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 4.2778 9.3729 9.3907 9.3874 8.8179 0.4869 0.4829 0.5301 0.5384 0.5552 8.8717 0.5248 8.8633 0.5656 0.5629 0.5341 8.8721 0.5741 8.8539 0.5627 8.8335 0.5410 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 0.7222 -0.3729 -0.3907 -0.3874 -0.8179 0.5131 0.5171 0.4699 0.4616 0.4448 -0.8717 0.4752 -0.8633 0.4344 0.4371 0.4659 -0.8721 0.4259 -0.8539 0.4373 -0.8335 0.4590 3.6385 1.0373 1.0229 1.0249 1.8131 0.7611 0.7538 0.7913 0.8105 0.7881 1.6879 0.8004 1.6913 0.7930 0.7914 0.8061 1.6645 0.7999 1.6919 0.7902 1.7230 0.7905 3.6385 1.0373 1.0229 1.0249 1.8131 0.7611 0.7538 0.7913 0.8105 0.7881 1.6879 0.8004 1.6913 0.7930 0.7914 0.8061 1.6645 0.7999 1.6919 0.7902 1.7230 0.7905 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9913 0.8995 0.9391 0.7087 0.5393 0.5101 0.2153 0.2367 0.7048 0.6538 0.1555 0.7796 0.6167 0.7874 0.1809 0.7913 0.6464 0.1586 0.7990 0.7910 0.7404 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008057368 -781.620433008621 -8.64634 8.45743 -0.18891 -6.11622 5.69787 -0.41835 -6.39457 5.58199 -0.81258 0.93327 2.37219 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:.7557,.4674,.6313;.4711,.6859,1.9601;.5657,1.6119,-.1395;2.0506,-.0169,.4697;-.2426,-.5611,.1143;-.1771,-1.4799,.5476;-.3283,-.624,-.9131;-1.2163,2.3103,-.2697;-2.4979,1.539,-1.8681;1.667,-1.2416,3.4019;-.4888,-.6161,-2.3797;-1.2761,-.0434,-2.5914;.0594,-2.7987,1.301;.3658,-3.5293,.7607;.2733,-.1847,-2.7741;.7892,-2.5915,1.9308;-2.5367,.9921,-2.6851;-2.6063,1.6046,-3.4183;-2.169,2.3883,-.4132;-2.5643,1.9587,.3478;2.0875,-1.878,2.8169;2.4928,-1.3258,2.138; 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 667.9227671154 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-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 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7557,.4674,.6313;.4711,.6859,1.9601;.5657,1.6119,-.1395;2.0506,-.0169,.4697;-.2426,-.5611,.1143;-.1771,-1.4799,.5476;-.3283,-.624,-.9131;-1.2163,2.3103,-.2697;-2.4979,1.539,-1.8681;1.667,-1.2416,3.4019;-.4888,-.6161,-2.3797;-1.2761,-.0434,-2.5914;.0594,-2.7987,1.301;.3658,-3.5293,.7607;.2733,-.1847,-2.7741;.7892,-2.5915,1.9308;-2.5367,.9921,-2.6851;-2.6063,1.6046,-3.4183;-2.169,2.3883,-.4132;-2.5643,1.9587,.3478;2.0875,-1.878,2.8169;2.4928,-1.3258,2.138; -781.68728733 667.92276712 -1449.61005444 -2414.67352474 965.06347030 -1558.70843235 777.02114502 2.00600517 45.999989135397 45.999989135397 91.999978270795 -49.232680668556 -4.184930699213 -53.417611367769 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 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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 -681.8111 -681.6083 -681.4821 -531.3989 -530.9420 -530.9396 -530.9103 -530.7194 -530.5072 -192.3006 -35.6954 -34.4654 -34.2955 -31.7417 -31.1426 -30.9482 -30.7626 -30.6018 -30.2692 -17.8650 -17.7362 -16.9222 -16.8375 -16.6542 -16.5842 -16.4569 -15.9262 -15.2864 -15.0683 -13.7531 -13.4649 -13.2302 -12.8684 -12.7208 -12.6284 -12.5734 -12.0955 -11.9964 -11.8262 -11.5043 -11.3484 -10.8201 -10.7154 -10.5513 -10.5043 -10.3042 2.6455 3.0306 3.6642 4.0196 4.2245 5.6042 6.1000 6.5708 7.5559 7.7521 7.9927 8.2744 8.9805 9.1553 10.0851 10.6288 11.0286 13.2836 14.0990 15.0949 21.3618 22.4248 22.5409 22.7653 23.2156 23.4721 24.3694 24.7144 24.9216 25.0706 25.8261 26.4557 26.5090 26.7578 27.0410 27.9255 28.2918 28.4679 29.3785 30.1726 30.2684 30.7932 31.0228 31.1786 31.4258 31.8396 32.1665 32.4037 32.7375 33.1937 33.2743 33.6302 33.8522 34.0453 34.2222 34.8935 35.0377 35.6394 36.6105 36.6905 37.0911 37.3390 37.8729 39.5620 40.2325 41.3578 42.2932 45.3210 45.6987 45.9216 46.7631 47.2080 47.5565 47.6708 47.8312 47.8582 47.9639 47.9882 48.2006 48.2147 48.4204 48.5458 48.5775 48.7385 48.8352 48.9853 49.0871 49.3615 50.3267 51.9501 52.1718 52.8146 52.9849 53.4072 54.3209 55.2860 57.3516 59.4351 65.1123 66.6732 67.1751 67.6119 68.2840 68.3343 69.0737 69.6407 69.8243 72.3399 73.1474 73.9964 74.0998 75.5195 76.3247 79.5564 82.2771 88.6754 89.0404 89.1651 270.1649 687.6462 688.4308 691.6378 693.5047 694.9607 698.0571 890.9550 891.5927 899.8897 -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 0.722051 -0.372765 -0.390513 -0.387529 -0.817923 0.513002 0.516914 0.470060 0.461758 0.444913 -0.871618 0.475372 -0.863199 0.434433 0.437068 0.465899 -0.872504 0.426026 -0.854093 0.437233 -0.833515 0.458931 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 4.2779 9.3728 9.3905 9.3875 8.8179 0.4870 0.4831 0.5299 0.5382 0.5551 8.8716 0.5246 8.8632 0.5656 0.5629 0.5341 8.8725 0.5740 8.8541 0.5628 8.8335 0.5411 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 0.7221 -0.3728 -0.3905 -0.3875 -0.8179 0.5130 0.5169 0.4701 0.4618 0.4449 -0.8716 0.4754 -0.8632 0.4344 0.4371 0.4659 -0.8725 0.4260 -0.8541 0.4372 -0.8335 0.4589 3.6387 1.0376 1.0231 1.0247 1.8130 0.7612 0.7540 0.7912 0.8105 0.7881 1.6881 0.8002 1.6914 0.7930 0.7914 0.8062 1.6640 0.7998 1.6918 0.7902 1.7231 0.7906 3.6387 1.0376 1.0231 1.0247 1.8130 0.7612 0.7540 0.7912 0.8105 0.7881 1.6881 0.8002 1.6914 0.7930 0.7914 0.8062 1.6640 0.7998 1.6918 0.7902 1.7231 0.7906 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9913 0.8996 0.9390 0.7086 0.5393 0.5100 0.2154 0.2370 0.7044 0.6536 0.1557 0.7794 0.6166 0.7874 0.1808 0.7913 0.6464 0.1587 0.7989 0.7910 0.7405 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008060128 -781.620441234955 -8.64743 8.45521 -0.19223 -6.11757 5.70109 -0.41648 -6.38728 5.57241 -0.81487 0.93511 2.37685 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:.7554,.4675,.6299;.4706,.6858,1.9585;.5653,1.6121,-.1407;2.0504,-.0167,.4682;-.2428,-.561,.1127;-.1775,-1.4797,.5465;-.3277,-.626,-.9146;-1.2154,2.3108,-.2649;-2.4933,1.5392,-1.8636;1.6597,-1.2375,3.3994;-.4892,-.6218,-2.3808;-1.275,-.0463,-2.5908;.0606,-2.7999,1.2969;.3719,-3.5274,.755;.2736,-.1926,-2.7765;.7873,-2.5916,1.9301;-2.5328,.992,-2.6804;-2.6063,1.6034,-3.4142;-2.1677,2.3909,-.41;-2.5662,1.9636,.3509;2.0833,-1.8746,2.8173;2.4909,-1.3232,2.139; 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 668.0469982014 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.007 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 0.016 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:.7554,.4675,.6299;.4706,.6858,1.9585;.5653,1.6121,-.1407;2.0504,-.0167,.4682;-.2428,-.561,.1127;-.1775,-1.4797,.5465;-.3277,-.626,-.9146;-1.2154,2.3108,-.2649;-2.4933,1.5392,-1.8636;1.6597,-1.2375,3.3994;-.4892,-.6218,-2.3808;-1.275,-.0463,-2.5908;.0606,-2.7999,1.2969;.3719,-3.5274,.755;.2736,-.1926,-2.7765;.7873,-2.5916,1.9301;-2.5328,.992,-2.6804;-2.6063,1.6034,-3.4142;-2.1677,2.3909,-.41;-2.5662,1.9636,.3509;2.0833,-1.8746,2.8173;2.4909,-1.3232,2.139; -781.68733148 668.04699820 -1449.73432968 -2414.92246695 965.18813727 -1558.70683445 777.01950297 2.00600735 45.999990495311 45.999990495311 91.999980990622 -49.232500290765 -4.184947352675 -53.417447643440 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 -681.8126 -681.6085 -681.4854 -531.3979 -530.9401 -530.9382 -530.9115 -530.7185 -530.5034 -192.3015 -35.6975 -34.4674 -34.2976 -31.7415 -31.1401 -30.9458 -30.7602 -30.5993 -30.2658 -17.8601 -17.7386 -16.9218 -16.8357 -16.6545 -16.5835 -16.4570 -15.9275 -15.2881 -15.0698 -13.7520 -13.4643 -13.2302 -12.8689 -12.7210 -12.6297 -12.5725 -12.0930 -11.9982 -11.8250 -11.5061 -11.3491 -10.8194 -10.7149 -10.5473 -10.5019 -10.3035 2.6465 3.0320 3.6620 4.0209 4.2259 5.6042 6.0987 6.5735 7.5589 7.7536 7.9904 8.2727 8.9848 9.1604 10.0823 10.6347 11.0263 13.2847 14.1013 15.0964 21.3696 22.4243 22.5394 22.7738 23.2100 23.4722 24.3714 24.7114 24.9196 25.0698 25.8269 26.4545 26.5103 26.7538 27.0405 27.9214 28.2814 28.4740 29.3807 30.1704 30.2721 30.7898 31.0246 31.1869 31.4292 31.8427 32.1646 32.4024 32.7346 33.1984 33.2716 33.6294 33.8531 34.0526 34.2178 34.8948 35.0333 35.6463 36.6078 36.7035 37.0882 37.3378 37.8840 39.5665 40.2344 41.3543 42.2936 45.3199 45.6961 45.9230 46.7654 47.2102 47.5615 47.6715 47.8334 47.8591 47.9673 47.9901 48.2022 48.2191 48.4196 48.5454 48.5779 48.7417 48.8345 48.9826 49.0867 49.3637 50.3288 51.9464 52.1712 52.8085 52.9877 53.4092 54.3360 55.2866 57.3562 59.4342 65.1108 66.6863 67.1733 67.6180 68.2634 68.3404 69.0792 69.6404 69.8225 72.3397 73.1484 73.9860 74.1028 75.5242 76.3294 79.5670 82.2779 88.6739 89.0417 89.1663 270.1640 687.6501 688.4357 691.6422 693.5038 694.9700 698.0599 890.9555 891.5956 899.8929 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 0.721967 -0.372793 -0.390382 -0.387591 -0.817891 0.512997 0.516788 0.470277 0.461808 0.444903 -0.871538 0.475486 -0.863138 0.434440 0.437030 0.465893 -0.872747 0.426091 -0.854139 0.437156 -0.833532 0.458914 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 4.2780 9.3728 9.3904 9.3876 8.8179 0.4870 0.4832 0.5297 0.5382 0.5551 8.8715 0.5245 8.8631 0.5656 0.5630 0.5341 8.8727 0.5739 8.8541 0.5628 8.8335 0.5411 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 0.7220 -0.3728 -0.3904 -0.3876 -0.8179 0.5130 0.5168 0.4703 0.4618 0.4449 -0.8715 0.4755 -0.8631 0.4344 0.4370 0.4659 -0.8727 0.4261 -0.8541 0.4372 -0.8335 0.4589 3.6389 1.0375 1.0233 1.0247 1.8130 0.7612 0.7541 0.7910 0.8105 0.7882 1.6883 0.8000 1.6916 0.7930 0.7914 0.8062 1.6636 0.7997 1.6918 0.7902 1.7231 0.7906 3.6389 1.0375 1.0233 1.0247 1.8130 0.7612 0.7541 0.7910 0.8105 0.7882 1.6883 0.8000 1.6916 0.7930 0.7914 0.8062 1.6636 0.7997 1.6918 0.7902 1.7231 0.7906 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9910 0.8996 0.9390 0.7087 0.5394 0.5099 0.2154 0.2373 0.7041 0.6533 0.1560 0.7793 0.6165 0.7875 0.1807 0.7913 0.6465 0.1586 0.7988 0.7911 0.7406 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008062159 -781.620451256786 -8.64599 8.45175 -0.19425 -6.11736 5.70349 -0.41386 -6.37501 5.56114 -0.81388 0.93349 2.37275 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:.7547,.4674,.6279;.4696,.6859,1.9567;.5639,1.6118,-.1427;2.0499,-.0161,.4665;-.2429,-.5619,.1111;-.1766,-1.4807,.5445;-.3273,-.628,-.9163;-1.2142,2.3134,-.2608;-2.4896,1.5393,-1.8585;1.6509,-1.2314,3.3977;-.4895,-.627,-2.382;-1.2743,-.0493,-2.5904;.0622,-2.8018,1.2934;.3768,-3.5265,.7489;.2735,-.2009,-2.7806;.7885,-2.5926,1.9271;-2.5295,.9915,-2.6754;-2.6049,1.6027,-3.4095;-2.1667,2.394,-.4064;-2.5665,1.9685,.3554;2.0784,-1.8704,2.8198;2.4886,-1.321,2.1414; 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 668.1245209777 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.028e-02 Time for diagonalization 0.007 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 0.017 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:.7547,.4674,.6279;.4696,.6859,1.9567;.5639,1.6118,-.1427;2.0499,-.0161,.4665;-.2429,-.5619,.1111;-.1766,-1.4807,.5445;-.3273,-.628,-.9163;-1.2142,2.3134,-.2608;-2.4896,1.5393,-1.8585;1.6509,-1.2314,3.3977;-.4895,-.627,-2.382;-1.2743,-.0493,-2.5904;.0622,-2.8018,1.2934;.3768,-3.5265,.7489;.2735,-.2009,-2.7806;.7885,-2.5926,1.9271;-2.5295,.9915,-2.6754;-2.6049,1.6027,-3.4095;-2.1667,2.394,-.4064;-2.5665,1.9685,.3554;2.0784,-1.8704,2.8198;2.4886,-1.321,2.1414; -781.68736287 668.12452098 -1449.81188385 -2415.07959384 965.26770999 -1558.70086679 777.01350391 2.00601516 45.999991075983 45.999991075983 91.999982151967 -49.231750867256 -4.184906902372 -53.416657769628 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 -681.8141 -681.6090 -681.4873 -531.3973 -530.9407 -530.9381 -530.9093 -530.7156 -530.5023 -192.3027 -35.6984 -34.4684 -34.2983 -31.7410 -31.1368 -30.9413 -30.7553 -30.5963 -30.2607 -17.8556 -17.7403 -16.9195 -16.8314 -16.6516 -16.5801 -16.4529 -15.9276 -15.2890 -15.0697 -13.7509 -13.4626 -13.2303 -12.8692 -12.7197 -12.6305 -12.5724 -12.0918 -11.9984 -11.8234 -11.5070 -11.3497 -10.8182 -10.7139 -10.5465 -10.4979 -10.3018 2.6459 3.0315 3.6582 4.0193 4.2261 5.6011 6.0960 6.5745 7.5596 7.7520 7.9884 8.2694 8.9851 9.1608 10.0785 10.6360 11.0243 13.2838 14.1005 15.0952 21.3781 22.4234 22.5378 22.7804 23.2075 23.4728 24.3709 24.7092 24.9149 25.0719 25.8246 26.4539 26.5107 26.7492 27.0403 27.9173 28.2773 28.4814 29.3824 30.1659 30.2735 30.7849 31.0232 31.1897 31.4292 31.8409 32.1574 32.4010 32.7315 33.2024 33.2686 33.6286 33.8545 34.0607 34.2114 34.8970 35.0290 35.6493 36.6069 36.7192 37.0863 37.3370 37.8995 39.5662 40.2334 41.3483 42.2899 45.3171 45.6941 45.9231 46.7658 47.2129 47.5667 47.6717 47.8351 47.8586 47.9686 47.9919 48.2064 48.2199 48.4186 48.5471 48.5798 48.7437 48.8350 48.9806 49.0873 49.3661 50.3244 51.9419 52.1682 52.8009 52.9859 53.4116 54.3456 55.2851 57.3610 59.4368 65.1005 66.6865 67.1663 67.6207 68.2544 68.3461 69.0785 69.6359 69.8203 72.3243 73.1390 73.9657 74.0926 75.5232 76.3257 79.5736 82.2806 88.6716 89.0406 89.1611 270.1622 687.6470 688.4340 691.6436 693.5057 694.9751 698.0654 890.9540 891.5963 899.8916 -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 0.721906 -0.373112 -0.390317 -0.387523 -0.817763 0.512861 0.516763 0.470394 0.461819 0.445008 -0.871449 0.475572 -0.862848 0.434331 0.436968 0.465807 -0.872864 0.426081 -0.854043 0.437070 -0.833449 0.458790 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 4.2781 9.3731 9.3903 9.3875 8.8178 0.4871 0.4832 0.5296 0.5382 0.5550 8.8714 0.5244 8.8628 0.5657 0.5630 0.5342 8.8729 0.5739 8.8540 0.5629 8.8334 0.5412 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 0.7219 -0.3731 -0.3903 -0.3875 -0.8178 0.5129 0.5168 0.4704 0.4618 0.4450 -0.8714 0.4756 -0.8628 0.4343 0.4370 0.4658 -0.8729 0.4261 -0.8540 0.4371 -0.8334 0.4588 3.6390 1.0371 1.0234 1.0247 1.8131 0.7613 0.7541 0.7909 0.8105 0.7883 1.6884 0.7999 1.6919 0.7931 0.7915 0.8063 1.6634 0.7997 1.6920 0.7903 1.7233 0.7906 3.6390 1.0371 1.0234 1.0247 1.8131 0.7613 0.7541 0.7909 0.8105 0.7883 1.6884 0.7999 1.6919 0.7931 0.7915 0.8063 1.6634 0.7997 1.6920 0.7903 1.7233 0.7906 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9903 0.8997 0.9393 0.7090 0.5393 0.5097 0.2156 0.2375 0.7038 0.6530 0.1562 0.7791 0.6163 0.7876 0.1807 0.7913 0.6466 0.1586 0.7988 0.7911 0.7408 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008062988 -781.620460438684 -8.63787 8.44537 -0.19250 -6.11660 5.70441 -0.41219 -6.36386 5.54532 -0.81854 0.93647 2.38031 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:.7536,.4669,.6252;.4675,.6865,1.954;.5624,1.611,-.1457;2.0493,-.0154,.465;-.2428,-.5634,.1088;-.1756,-1.4824,.5422;-.3261,-.6305,-.9188;-1.2126,2.3164,-.2571;-2.486,1.5389,-1.8519;1.6387,-1.2248,3.3946;-.4907,-.633,-2.3836;-1.2736,-.0516,-2.5894;.0651,-2.8046,1.2883;.3862,-3.5255,.7422;.2727,-.2116,-2.7863;.788,-2.5934,1.9256;-2.5266,.9913,-2.6692;-2.6031,1.6031,-3.4027;-2.1652,2.3984,-.4023;-2.5651,1.9746,.3605;2.0724,-1.8656,2.8231;2.4864,-1.3182,2.1455; 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 668.2205720839 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.026e-02 Time for diagonalization 0.007 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 0.019 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:.7536,.4669,.6252;.4675,.6865,1.954;.5624,1.611,-.1457;2.0493,-.0154,.465;-.2428,-.5634,.1088;-.1756,-1.4824,.5422;-.3261,-.6305,-.9188;-1.2126,2.3164,-.2571;-2.486,1.5389,-1.8519;1.6387,-1.2248,3.3946;-.4907,-.633,-2.3836;-1.2736,-.0516,-2.5894;.0651,-2.8046,1.2883;.3862,-3.5255,.7422;.2727,-.2116,-2.7863;.788,-2.5934,1.9256;-2.5266,.9913,-2.6692;-2.6031,1.6031,-3.4027;-2.1652,2.3984,-.4023;-2.5651,1.9746,.3605;2.0724,-1.8656,2.8231;2.4864,-1.3182,2.1455; -781.68738990 668.22057208 -1449.90796199 -2415.27225975 965.36429776 -1558.69991846 777.01252856 2.00601646 45.999992741135 45.999992741135 91.999985482269 -49.231518988136 -4.184901778662 -53.416420766798 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 -681.8148 -681.6098 -681.4881 -531.3981 -530.9448 -530.9382 -530.9128 -530.7176 -530.5035 -192.3034 -35.6991 -34.4688 -34.2986 -31.7420 -31.1363 -30.9406 -30.7550 -30.5962 -30.2597 -17.8537 -17.7421 -16.9204 -16.8302 -16.6506 -16.5787 -16.4506 -15.9283 -15.2900 -15.0694 -13.7512 -13.4626 -13.2324 -12.8699 -12.7200 -12.6323 -12.5737 -12.0923 -11.9990 -11.8236 -11.5078 -11.3515 -10.8189 -10.7154 -10.5455 -10.4971 -10.3025 2.6451 3.0311 3.6545 4.0196 4.2274 5.5978 6.0941 6.5759 7.5603 7.7510 7.9851 8.2663 8.9851 9.1609 10.0747 10.6386 11.0230 13.2828 14.0991 15.0935 21.3836 22.4191 22.5329 22.7835 23.2037 23.4708 24.3715 24.7109 24.9113 25.0721 25.8212 26.4544 26.5113 26.7488 27.0402 27.9159 28.2763 28.4876 29.3811 30.1602 30.2751 30.7796 31.0190 31.1955 31.4302 31.8352 32.1498 32.4006 32.7284 33.2035 33.2673 33.6293 33.8563 34.0715 34.2026 34.8969 35.0242 35.6539 36.6054 36.7375 37.0836 37.3362 37.9185 39.5699 40.2300 41.3441 42.2882 45.3119 45.6921 45.9245 46.7646 47.2144 47.5678 47.6691 47.8355 47.8568 47.9669 47.9938 48.2074 48.2200 48.4131 48.5464 48.5787 48.7430 48.8351 48.9773 49.0877 49.3679 50.3155 51.9369 52.1634 52.7914 52.9848 53.4107 54.3588 55.2825 57.3644 59.4434 65.0915 66.6940 67.1556 67.6272 68.2318 68.3566 69.0791 69.6325 69.8192 72.3188 73.1402 73.9438 74.0896 75.5219 76.3254 79.5824 82.2844 88.6695 89.0396 89.1533 270.1615 687.6432 688.4320 691.6434 693.5018 694.9833 698.0702 890.9528 891.5966 899.8897 -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 0.721755 -0.373582 -0.390274 -0.387371 -0.817638 0.512837 0.516811 0.470510 0.461807 0.445096 -0.871437 0.475667 -0.862714 0.434356 0.436934 0.465728 -0.872915 0.426113 -0.854030 0.437035 -0.833359 0.458670 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 4.2782 9.3736 9.3903 9.3874 8.8176 0.4872 0.4832 0.5295 0.5382 0.5549 8.8714 0.5243 8.8627 0.5656 0.5631 0.5343 8.8729 0.5739 8.8540 0.5630 8.8334 0.5413 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 0.7218 -0.3736 -0.3903 -0.3874 -0.8176 0.5128 0.5168 0.4705 0.4618 0.4451 -0.8714 0.4757 -0.8627 0.4344 0.4369 0.4657 -0.8729 0.4261 -0.8540 0.4370 -0.8334 0.4587 3.6394 1.0365 1.0236 1.0249 1.8132 0.7614 0.7540 0.7908 0.8106 0.7883 1.6884 0.7997 1.6922 0.7931 0.7915 0.8063 1.6634 0.7997 1.6921 0.7904 1.7234 0.7906 3.6394 1.0365 1.0236 1.0249 1.8132 0.7614 0.7540 0.7908 0.8106 0.7883 1.6884 0.7997 1.6922 0.7931 0.7915 0.8063 1.6634 0.7997 1.6921 0.7904 1.7234 0.7906 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9894 0.8996 0.9398 0.7094 0.5393 0.5094 0.2156 0.2378 0.7036 0.6529 0.1565 0.7788 0.6161 0.7876 0.1808 0.7913 0.6467 0.1586 0.7988 0.7912 0.7412 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008064408 -781.620468689121 -8.62473 8.43683 -0.18790 -6.11416 5.70350 -0.41067 -6.34643 5.52438 -0.82205 0.93793 2.38404 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:.7536,.4664,.625;.4668,.6863,1.9537;.5625,1.6103,-.1463;2.0492,-.0159,.4655;-.2424,-.5641,.1085;-.175,-1.4831,.5417;-.3263,-.6305,-.9191;-1.2123,2.3169,-.2588;-2.4873,1.5389,-1.8523;1.6388,-1.225,3.3954;-.491,-.6317,-2.3837;-1.2747,-.0513,-2.5892;.0661,-2.8048,1.2886;.3866,-3.5266,.7436;.2718,-.2097,-2.7866;.7885,-2.5937,1.9261;-2.5278,.9916,-2.6697;-2.6024,1.6042,-3.4027;-2.165,2.3983,-.4028;-2.5633,1.9739,.3604;2.0721,-1.8656,2.8236;2.4868,-1.3178,2.1467; 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 668.2251334439 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.026e-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 0.018 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:.7536,.4664,.625;.4668,.6863,1.9537;.5625,1.6103,-.1463;2.0492,-.0159,.4655;-.2424,-.5641,.1085;-.175,-1.4831,.5417;-.3263,-.6305,-.9191;-1.2123,2.3169,-.2588;-2.4873,1.5389,-1.8523;1.6388,-1.225,3.3954;-.491,-.6317,-2.3837;-1.2747,-.0513,-2.5892;.0661,-2.8048,1.2886;.3866,-3.5266,.7436;.2718,-.2097,-2.7866;.7885,-2.5937,1.9261;-2.5278,.9916,-2.6697;-2.6024,1.6042,-3.4027;-2.165,2.3983,-.4028;-2.5633,1.9739,.3604;2.0721,-1.8656,2.8236;2.4868,-1.3178,2.1467; -781.68742205 668.22513344 -1449.91255549 -2415.28268228 965.37012678 -1558.70251381 777.01509176 2.00601318 45.999992669733 45.999992669733 91.999985339466 -49.231724519892 -4.184925445229 -53.416649965122 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 -681.8142 -681.6083 -681.4857 -531.3949 -530.9463 -530.9413 -530.9132 -530.7181 -530.5052 -192.3020 -35.6976 -34.4677 -34.2968 -31.7407 -31.1388 -30.9424 -30.7568 -30.5977 -30.2617 -17.8542 -17.7406 -16.9215 -16.8325 -16.6509 -16.5801 -16.4511 -15.9272 -15.2887 -15.0683 -13.7523 -13.4639 -13.2328 -12.8690 -12.7192 -12.6321 -12.5736 -12.0927 -11.9978 -11.8239 -11.5065 -11.3497 -10.8191 -10.7159 -10.5464 -10.4981 -10.3026 2.6462 3.0321 3.6559 4.0208 4.2280 5.5984 6.0957 6.5771 7.5599 7.7523 7.9875 8.2683 8.9847 9.1610 10.0775 10.6377 11.0251 13.2838 14.0990 15.0936 21.3816 22.4187 22.5322 22.7799 23.2046 23.4703 24.3716 24.7135 24.9131 25.0719 25.8213 26.4554 26.5104 26.7515 27.0417 27.9173 28.2812 28.4863 29.3829 30.1620 30.2753 30.7817 31.0198 31.1936 31.4301 31.8354 32.1520 32.4014 32.7306 33.2021 33.2691 33.6304 33.8580 34.0723 34.2037 34.8973 35.0255 35.6532 36.6071 36.7376 37.0847 37.3363 37.9168 39.5679 40.2304 41.3459 42.2884 45.3150 45.6918 45.9243 46.7629 47.2126 47.5656 47.6680 47.8347 47.8565 47.9653 47.9926 48.2062 48.2206 48.4132 48.5466 48.5781 48.7429 48.8359 48.9789 49.0895 49.3679 50.3131 51.9380 52.1634 52.7927 52.9857 53.4111 54.3569 55.2819 57.3676 59.4464 65.0939 66.6915 67.1560 67.6284 68.2419 68.3540 69.0781 69.6342 69.8217 72.3233 73.1432 73.9543 74.0930 75.5277 76.3308 79.5868 82.2880 88.6721 89.0400 89.1516 270.1644 687.6419 688.4303 691.6411 693.4994 694.9799 698.0717 890.9540 891.5965 899.8903 -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 0.721736 -0.373636 -0.390331 -0.387324 -0.817621 0.512886 0.516838 0.470445 0.461781 0.445105 -0.871447 0.475659 -0.862805 0.434370 0.436956 0.465785 -0.872859 0.426102 -0.854014 0.437065 -0.833392 0.458701 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 4.2783 9.3736 9.3903 9.3873 8.8176 0.4871 0.4832 0.5296 0.5382 0.5549 8.8714 0.5243 8.8628 0.5656 0.5630 0.5342 8.8729 0.5739 8.8540 0.5629 8.8334 0.5413 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 0.7217 -0.3736 -0.3903 -0.3873 -0.8176 0.5129 0.5168 0.4704 0.4618 0.4451 -0.8714 0.4757 -0.8628 0.4344 0.4370 0.4658 -0.8729 0.4261 -0.8540 0.4371 -0.8334 0.4587 3.6394 1.0364 1.0235 1.0249 1.8132 0.7613 0.7540 0.7908 0.8106 0.7883 1.6884 0.7997 1.6920 0.7931 0.7915 0.8063 1.6634 0.7997 1.6922 0.7903 1.7234 0.7906 3.6394 1.0364 1.0235 1.0249 1.8132 0.7613 0.7540 0.7908 0.8106 0.7883 1.6884 0.7997 1.6920 0.7931 0.7915 0.8063 1.6634 0.7997 1.6922 0.7903 1.7234 0.7906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9893 0.8996 0.9399 0.7095 0.5393 0.5094 0.2156 0.2377 0.7036 0.6529 0.1565 0.7788 0.6161 0.7876 0.1808 0.7913 0.6466 0.1586 0.7988 0.7912 0.7412 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008064303 -781.620505384794 -8.62211 8.43640 -0.18572 -6.11081 5.69935 -0.41146 -6.34406 5.52348 -0.82058 0.93656 2.38055 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:.7532,.4651,.6235;.4656,.6855,1.9521;.5621,1.6088,-.1481;2.049,-.0167,.4647;-.2418,-.5661,.1072;-.1735,-1.4851,.5402;-.3267,-.6319,-.9205;-1.2108,2.3175,-.2577;-2.4868,1.5406,-1.8508;1.633,-1.2218,3.3954;-.4926,-.6324,-2.3847;-1.2754,-.0505,-2.5893;.0692,-2.8065,1.287;.3924,-3.5269,.7422;.2706,-.2125,-2.7889;.7895,-2.5943,1.9262;-2.528,.9924,-2.6673;-2.6036,1.6048,-3.4004;-2.1633,2.4,-.4019;-2.5616,1.9766,.3618;2.069,-1.8631,2.8269;2.4854,-1.3165,2.1503; 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 668.2826425806 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.026e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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:.7532,.4651,.6235;.4656,.6855,1.9521;.5621,1.6088,-.1481;2.049,-.0167,.4647;-.2418,-.5661,.1072;-.1735,-1.4851,.5402;-.3267,-.6319,-.9205;-1.2108,2.3175,-.2577;-2.4868,1.5406,-1.8508;1.633,-1.2218,3.3954;-.4926,-.6324,-2.3847;-1.2754,-.0505,-2.5893;.0692,-2.8065,1.287;.3924,-3.5269,.7422;.2706,-.2125,-2.7889;.7895,-2.5943,1.9262;-2.528,.9924,-2.6673;-2.6036,1.6048,-3.4004;-2.1633,2.4,-.4019;-2.5616,1.9766,.3618;2.069,-1.8631,2.8269;2.4854,-1.3165,2.1503; -781.68739688 668.28264258 -1449.97003946 -2415.39691049 965.42687103 -1558.70460015 777.01720327 2.00601041 45.999994179958 45.999994179958 91.999988359916 -49.232180610171 -4.184974532181 -53.417155142352 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 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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 -681.8138 -681.6078 -681.4862 -531.3946 -530.9415 -530.9366 -530.9108 -530.7144 -530.5035 -192.3015 -35.6974 -34.4672 -34.2968 -31.7407 -31.1394 -30.9428 -30.7567 -30.5979 -30.2625 -17.8550 -17.7410 -16.9221 -16.8339 -16.6496 -16.5790 -16.4507 -15.9265 -15.2887 -15.0678 -13.7519 -13.4635 -13.2336 -12.8688 -12.7182 -12.6322 -12.5734 -12.0925 -11.9980 -11.8236 -11.5064 -11.3488 -10.8184 -10.7152 -10.5448 -10.4967 -10.3025 2.6485 3.0346 3.6571 4.0241 4.2294 5.5990 6.0979 6.5792 7.5629 7.7554 7.9897 8.2704 8.9874 9.1639 10.0804 10.6385 11.0271 13.2850 14.0994 15.0941 21.3818 22.4181 22.5285 22.7803 23.2050 23.4679 24.3738 24.7170 24.9140 25.0740 25.8198 26.4596 26.5107 26.7556 27.0438 27.9197 28.2852 28.4887 29.3836 30.1620 30.2764 30.7846 31.0178 31.1931 31.4327 31.8352 32.1525 32.4055 32.7319 33.2046 33.2716 33.6317 33.8600 34.0785 34.2018 34.8989 35.0264 35.6547 36.6077 36.7478 37.0848 37.3366 37.9279 39.5667 40.2293 41.3442 42.2873 45.3158 45.6906 45.9246 46.7632 47.2119 47.5653 47.6679 47.8363 47.8562 47.9643 47.9942 48.2071 48.2211 48.4129 48.5476 48.5789 48.7436 48.8377 48.9802 49.0933 49.3691 50.3136 51.9374 52.1619 52.7940 52.9866 53.4142 54.3609 55.2801 57.3727 59.4517 65.0957 66.7046 67.1545 67.6308 68.2492 68.3664 69.0840 69.6367 69.8242 72.3280 73.1522 73.9647 74.1005 75.5391 76.3385 79.5924 82.2939 88.6736 89.0386 89.1485 270.1667 687.6466 688.4364 691.6465 693.5043 694.9874 698.0728 890.9540 891.5974 899.8903 -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 0.721617 -0.373842 -0.390382 -0.387205 -0.817559 0.512923 0.516964 0.470476 0.461829 0.445157 -0.871508 0.475712 -0.862813 0.434358 0.436960 0.465816 -0.872779 0.426041 -0.854058 0.437020 -0.833345 0.458617 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 4.2784 9.3738 9.3904 9.3872 8.8176 0.4871 0.4830 0.5295 0.5382 0.5548 8.8715 0.5243 8.8628 0.5656 0.5630 0.5342 8.8728 0.5740 8.8541 0.5630 8.8333 0.5414 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 0.7216 -0.3738 -0.3904 -0.3872 -0.8176 0.5129 0.5170 0.4705 0.4618 0.4452 -0.8715 0.4757 -0.8628 0.4344 0.4370 0.4658 -0.8728 0.4260 -0.8541 0.4370 -0.8333 0.4586 3.6396 1.0362 1.0235 1.0251 1.8133 0.7613 0.7538 0.7908 0.8106 0.7883 1.6883 0.7997 1.6920 0.7931 0.7915 0.8063 1.6636 0.7997 1.6921 0.7903 1.7234 0.7906 3.6396 1.0362 1.0235 1.0251 1.8133 0.7613 0.7538 0.7908 0.8106 0.7883 1.6883 0.7997 1.6920 0.7931 0.7915 0.8063 1.6636 0.7997 1.6921 0.7903 1.7234 0.7906 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9889 0.8994 0.9403 0.7098 0.5393 0.5092 0.2155 0.2378 0.7036 0.6530 0.1564 0.7787 0.6160 0.7876 0.1809 0.7913 0.6467 0.1585 0.7989 0.7912 0.7414 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008064873 -781.620469952328 -8.61774 8.43303 -0.18471 -6.10064 5.69060 -0.41004 -6.33386 5.51126 -0.82259 0.93750 2.38294 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:.7528,.4625,.6209;.4632,.6842,1.949;.5619,1.6058,-.1516;2.0491,-.018,.4642;-.2405,-.5698,.1042;-.1702,-1.4889,.5365;-.3266,-.6345,-.9236;-1.2078,2.3187,-.2581;-2.4868,1.5416,-1.8473;1.6216,-1.2157,3.3955;-.496,-.6336,-2.3867;-1.2781,-.0499,-2.5888;.0745,-2.8099,1.2839;.404,-3.5281,.7401;.2672,-.2161,-2.7933;.7906,-2.5944,1.9266;-2.5294,.9943,-2.6642;-2.6043,1.6079,-3.3962;-2.1605,2.4032,-.3999;-2.5572,1.981,.365;2.0636,-1.8589,2.8338;2.4838,-1.3146,2.1577; 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 668.3094939965 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7528,.4625,.6209;.4632,.6842,1.949;.5619,1.6058,-.1516;2.0491,-.018,.4642;-.2405,-.5698,.1042;-.1702,-1.4889,.5365;-.3266,-.6345,-.9236;-1.2078,2.3187,-.2581;-2.4868,1.5416,-1.8473;1.6216,-1.2157,3.3955;-.496,-.6336,-2.3867;-1.2781,-.0499,-2.5888;.0745,-2.8099,1.2839;.404,-3.5281,.7401;.2672,-.2161,-2.7933;.7906,-2.5944,1.9266;-2.5294,.9943,-2.6642;-2.6043,1.6079,-3.3962;-2.1605,2.4032,-.3999;-2.5572,1.981,.365;2.0636,-1.8589,2.8338;2.4838,-1.3146,2.1577; -781.68740581 668.30949400 -1449.99689981 -2415.44734086 965.45044105 -1558.70552570 777.01811988 2.00600924 45.999996736950 45.999996736950 91.999993473901 -49.232285596021 -4.184991501156 -53.417277097177 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 -681.8146 -681.6075 -681.4877 -531.3949 -530.9422 -530.9372 -530.9126 -530.7130 -530.5045 -192.3017 -35.6982 -34.4674 -34.2974 -31.7418 -31.1406 -30.9442 -30.7577 -30.5989 -30.2647 -17.8576 -17.7424 -16.9252 -16.8350 -16.6489 -16.5788 -16.4504 -15.9271 -15.2895 -15.0684 -13.7520 -13.4637 -13.2358 -12.8700 -12.7174 -12.6339 -12.5745 -12.0941 -11.9994 -11.8246 -11.5070 -11.3488 -10.8195 -10.7165 -10.5453 -10.4966 -10.3036 2.6484 3.0344 3.6566 4.0252 4.2305 5.5954 6.0992 6.5789 7.5640 7.7562 7.9895 8.2707 8.9858 9.1618 10.0817 10.6371 11.0288 13.2846 14.0980 15.0938 21.3802 22.4157 22.5219 22.7781 23.2041 23.4655 24.3773 24.7200 24.9121 25.0749 25.8155 26.4616 26.5105 26.7584 27.0427 27.9220 28.2896 28.4895 29.3798 30.1575 30.2763 30.7852 31.0107 31.1935 31.4343 31.8293 32.1501 32.4073 32.7313 33.2018 33.2756 33.6322 33.8622 34.0879 34.1966 34.8981 35.0247 35.6529 36.6077 36.7639 37.0857 37.3357 37.9467 39.5638 40.2250 41.3416 42.2846 45.3107 45.6900 45.9259 46.7616 47.2099 47.5645 47.6663 47.8360 47.8544 47.9607 47.9968 48.2061 48.2204 48.4075 48.5470 48.5778 48.7411 48.8411 48.9814 49.0965 49.3705 50.3097 51.9366 52.1576 52.7928 52.9858 53.4142 54.3658 55.2762 57.3790 59.4602 65.0876 66.7162 67.1479 67.6319 68.2430 68.3705 69.0825 69.6352 69.8257 72.3237 73.1657 73.9647 74.1054 75.5426 76.3401 79.5979 82.3005 88.6714 89.0368 89.1433 270.1687 687.6426 688.4383 691.6489 693.5058 694.9917 698.0751 890.9527 891.5969 899.8865 -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 0.721395 -0.374120 -0.390453 -0.387067 -0.817448 0.512935 0.517096 0.470464 0.461779 0.445250 -0.871528 0.475772 -0.862745 0.434374 0.436964 0.465742 -0.872670 0.426051 -0.854079 0.437002 -0.833183 0.458467 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 4.2786 9.3741 9.3905 9.3871 8.8174 0.4871 0.4829 0.5295 0.5382 0.5547 8.8715 0.5242 8.8627 0.5656 0.5630 0.5343 8.8727 0.5739 8.8541 0.5630 8.8332 0.5415 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 0.7214 -0.3741 -0.3905 -0.3871 -0.8174 0.5129 0.5171 0.4705 0.4618 0.4453 -0.8715 0.4758 -0.8627 0.4344 0.4370 0.4657 -0.8727 0.4261 -0.8541 0.4370 -0.8332 0.4585 3.6400 1.0358 1.0234 1.0252 1.8133 0.7612 0.7536 0.7909 0.8107 0.7883 1.6882 0.7996 1.6921 0.7931 0.7915 0.8064 1.6637 0.7997 1.6922 0.7903 1.7237 0.7906 3.6400 1.0358 1.0234 1.0252 1.8133 0.7612 0.7536 0.7909 0.8107 0.7883 1.6882 0.7996 1.6921 0.7931 0.7915 0.8064 1.6637 0.7997 1.6922 0.7903 1.7237 0.7906 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9883 0.8992 0.9408 0.7103 0.5393 0.5088 0.2155 0.2379 0.7034 0.6530 0.1565 0.7785 0.6157 0.7876 0.1810 0.7913 0.6467 0.1586 0.7989 0.7912 0.7419 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008065260 -781.620471471243 -8.60886 8.42921 -0.17965 -6.08193 5.67405 -0.40787 -6.31575 5.49089 -0.82486 0.93757 2.38311 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:.7528,.4625,.6209;.4632,.6842,1.949;.5619,1.6058,-.1516;2.0491,-.018,.4642;-.2405,-.5698,.1042;-.1702,-1.4889,.5365;-.3266,-.6345,-.9236;-1.2078,2.3187,-.2581;-2.4868,1.5416,-1.8473;1.6216,-1.2157,3.3955;-.496,-.6336,-2.3867;-1.2781,-.0499,-2.5888;.0745,-2.8099,1.2839;.404,-3.5281,.7401;.2672,-.2161,-2.7933;.7906,-2.5944,1.9266;-2.5294,.9943,-2.6642;-2.6043,1.6079,-3.3962;-2.1605,2.4032,-.3999;-2.5572,1.981,.365;2.0636,-1.8589,2.8338;2.4838,-1.3146,2.1577; 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 668.3094939965 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7528,.4625,.6209;.4632,.6842,1.949;.5619,1.6058,-.1516;2.0491,-.018,.4642;-.2405,-.5698,.1042;-.1702,-1.4889,.5365;-.3266,-.6345,-.9236;-1.2078,2.3187,-.2581;-2.4868,1.5416,-1.8473;1.6216,-1.2157,3.3955;-.496,-.6336,-2.3867;-1.2781,-.0499,-2.5888;.0745,-2.8099,1.2839;.404,-3.5281,.7401;.2672,-.2161,-2.7933;.7906,-2.5944,1.9266;-2.5294,.9943,-2.6642;-2.6043,1.6079,-3.3962;-2.1605,2.4032,-.3999;-2.5572,1.981,.365;2.0636,-1.8589,2.8338;2.4838,-1.3146,2.1577; -781.68741042 668.30949400 -1449.99690442 -2415.44778459 965.45088018 -1558.70584261 777.01843219 2.00600884 45.999996736685 45.999996736685 91.999993473370 -49.232294300726 -4.184991927636 -53.417286228362 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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89.1430 270.1682 687.6418 688.4379 691.6488 693.5046 694.9913 698.0751 890.9526 891.5965 899.8863 -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 0.721380 -0.374126 -0.390453 -0.387053 -0.817440 0.512937 0.517097 0.470467 0.461784 0.445254 -0.871521 0.475772 -0.862772 0.434386 0.436961 0.465752 -0.872683 0.426056 -0.854082 0.437003 -0.833187 0.458468 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 4.2786 9.3741 9.3905 9.3871 8.8174 0.4871 0.4829 0.5295 0.5382 0.5547 8.8715 0.5242 8.8628 0.5656 0.5630 0.5342 8.8727 0.5739 8.8541 0.5630 8.8332 0.5415 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 0.7214 -0.3741 -0.3905 -0.3871 -0.8174 0.5129 0.5171 0.4705 0.4618 0.4453 -0.8715 0.4758 -0.8628 0.4344 0.4370 0.4658 -0.8727 0.4261 -0.8541 0.4370 -0.8332 0.4585 3.6400 1.0358 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