Gaussian 09 17-Aug-2022 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 58 58 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) Stability # upbe1pbe/6-311G(d) nosymm scf=tight stable=opt 408.3637999999997 0 3 AuxInfo=1/0/N:22,33,44,55,18,20,29,31,40,42,51,53,16,17,27,28,38,39,49,50,6,7,2,3,15,26,37,48,4,5,8,1,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:58C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s3s4;s4;s5;s6s7;s2;s3;s6;s7;s8;s1;s13;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s13;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s14;s48;s48;s49;s49;s50;s50;s51s53;s51;s53;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/2607599.1.iqtc04.q/Gau-5747.inp" -scrdir="/scratch/2607599.1.iqtc04.q/" nproc=12 Chk=/home/g2ribas/RAUL/ANTIAROMATIC_COUPLERS/PENTALENE/dpm-pentalene-cf2-t-geo. mem=8000MB # upbe1pbe/6-311G(d) nosymm scf=tight stable=opt 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,74=-13,116=2/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=5/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 dpm-pentalene Symmetry turned off by external request. Stoichiometry C34H24(3) Framework group C1[X(C34H24)] Deg. of freedom 168 Full point group C1 NOp 1 58 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.3637999999997 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-0.336 -0.277 0.613 -0.314 -0.259 0.573 34 H 1 -0.3565 -0.2908 0.8879 0.829 0.3398 0.4442 -0.4308 0.8944 0.12 -0.0016 -7.0E-4 0.0023 -0.831 -0.397 1.229 -0.297 -0.142 0.438 -0.277 -0.133 0.41 35 H 1 0.6441 0.4064 0.648 -0.5455 -0.3499 0.7616 -0.5363 0.844 0.0037 -0.0052 -9.0E-4 0.006 -2.758 -0.468 3.225 -0.984 -0.167 1.151 -0.92 -0.156 1.076 36 H 1 0.4086 0.2501 0.8778 0.3009 0.871 -0.3883 0.8617 -0.4228 -0.2806 -0.0635 0.0307 0.0329 -8.526 4.115 4.411 -3.042 1.468 1.574 -2.844 1.373 1.471 37 C 13 0.3209 0.8149 -0.4828 0.736 -0.5353 -0.4144 0.5961 0.2224 0.7715 -0.0451 -0.0385 0.0836 -6.055 -5.16 11.216 -2.161 -1.841 4.002 -2.02 -1.721 3.741 38 C 13 0.4415 0.6577 -0.6103 0.7474 -0.6459 -0.1554 0.4964 0.3876 0.7768 -0.0423 -0.0385 0.0808 -5.675 -5.166 10.841 -2.025 -1.843 3.868 -1.893 -1.723 3.616 39 C 13 0.4305 0.25 0.8673 0.7784 0.3836 -0.497 -0.4569 0.889 -0.0295 -0.0442 0.0197 0.0244 -5.925 2.649 3.276 -2.114 0.945 1.169 -1.976 0.883 1.093 40 C 13 0.2663 0.2822 0.9216 -0.5775 0.8123 -0.0819 0.7718 0.5104 -0.3793 -0.0037 -0.0015 0.0052 -1.949 -0.811 2.76 -0.695 -0.289 0.985 -0.65 -0.271 0.921 41 H 1 0.4224 0.2539 0.8701 0.622 0.617 -0.482 -0.6593 0.7449 0.1027 -0.0442 0.0185 0.0257 -5.926 2.483 3.443 -2.114 0.886 1.229 -1.977 0.828 1.148 42 C 13 0.193 0.5998 0.7765 0.2523 0.7345 -0.63 0.9482 -0.3175 0.0096 -0.0072 -0.0015 0.0086 -3.817 -0.79 4.607 -1.362 -0.282 1.644 -1.273 -0.263 1.537 43 H 1 0.7037 0.5254 -0.4784 -0.5737 0.8173 0.0537 0.4192 0.2367 0.8765 -0.0465 -0.0402 0.0866 -6.234 -5.389 11.623 -2.224 -1.923 4.147 -2.079 -1.798 3.877 44 C 13 0.2433 0.2232 0.9439 0.9086 0.2883 -0.3024 -0.3396 0.9312 -0.1326 -0.0017 -9.0E-4 0.0026 -0.892 -0.493 1.385 -0.318 -0.176 0.494 -0.298 -0.165 0.462 45 H 1 0.5613 0.5244 0.6403 -0.415 -0.491 0.7659 0.716 -0.6956 -0.058 -0.002 -0.0017 0.0037 -1.058 -0.905 1.962 -0.377 -0.323 0.7 -0.353 -0.302 0.655 46 H 1 0.7289 0.4535 -0.513 0.4337 0.274 0.8584 -0.5298 0.8481 -0.003 -0.0061 -9.0E-4 0.007 -3.247 -0.504 3.752 -1.159 -0.18 1.339 -1.083 -0.168 1.251 47 H 1 -0.4149 0.2539 0.8737 -0.2918 0.8724 -0.3921 0.8618 0.4176 0.2879 -0.063 0.0304 0.0326 -8.454 4.08 4.374 -3.016 1.456 1.561 -2.82 1.361 1.459 48 C 13 -0.3167 0.8128 -0.489 0.7309 0.5377 0.4204 -0.6046 0.2243 0.7643 -0.0447 -0.038 0.0827 -6.004 -5.098 11.102 -2.143 -1.819 3.962 -2.003 -1.7 3.703 49 C 13 -0.4438 0.6466 -0.6204 0.7421 0.6533 0.15 -0.5023 0.3938 0.7698 -0.0419 -0.0381 0.08 -5.617 -5.114 10.732 -2.004 -1.825 3.829 -1.874 -1.706 3.58 50 C 13 -0.437 0.2538 0.8629 0.7723 -0.386 0.5046 0.4611 0.8869 -0.0273 -0.0437 0.0195 0.0242 -5.868 2.619 3.249 -2.094 0.935 1.159 -1.957 0.874 1.084 51 C 13 -0.275 0.2801 0.9197 0.5694 0.8183 -0.0789 0.7747 -0.502 0.3845 -0.0037 -0.0015 0.0051 -1.951 -0.796 2.748 -0.696 -0.284 0.98 -0.651 -0.266 0.916 52 H 1 -0.4291 0.2575 0.8658 0.6216 -0.6113 0.4899 0.6554 0.7484 0.1022 -0.0438 0.0183 0.0255 -5.873 2.456 3.417 -2.096 0.876 1.219 -1.959 0.819 1.14 53 C 13 -0.191 0.6035 0.7741 -0.2529 0.7318 -0.6329 0.9484 0.3167 -0.0128 -0.0071 -0.0014 0.0085 -3.806 -0.743 4.549 -1.358 -0.265 1.623 -1.27 -0.248 1.517 54 H 1 0.7 -0.5233 0.486 0.5733 0.8175 0.0546 -0.4259 0.2404 0.8723 -0.046 -0.0397 0.0857 -6.169 -5.328 11.497 -2.201 -1.901 4.103 -2.058 -1.777 3.835 55 C 13 -0.2508 0.2272 0.941 0.9046 -0.2912 0.3114 0.3447 0.9293 -0.1325 -0.0017 -9.0E-4 0.0026 -0.888 -0.487 1.375 -0.317 -0.174 0.491 -0.296 -0.162 0.459 56 H 1 -0.5649 0.525 0.6366 0.4141 -0.4869 0.7691 0.7137 0.698 0.0577 -0.002 -0.0017 0.0037 -1.052 -0.897 1.949 -0.375 -0.32 0.696 -0.351 -0.299 0.65 57 H 1 0.0783 -0.0545 -0.0011 0.0954 -161.3187 -168.5857 -205.7355 -1.0978 0.4373 0.2051 17.2279 9.9609 -27.1889 -1.0978 0.4373 0.2051 -3966.9052 1.9277 0.0422 -1371.1521 -18.4035 11.3736 -1668.7221 -3.5917 -1.2772 5.1075 -87333.7270 -6184.7677 -552.7870 -263.0194 220.1486 20.2962 1.6092 -1.5199 -1.0494 -15605.4735 -17946.1194 -1299.8328 61.3941 -17.6318 -42.8480 GINC-G1NODEN9 G2RIBAS 2022-08-17T00:00:00.000 0 dpm-pentalene 0 3 Version=ES64L-G09RevD.01 HF=-1308.6122518 S2=2.249366 S2-1=0. S2A=2.02656 RMSD=7.090e-09 Dipole=0.0308211,-0.0214292,-0.0004514 Quadrupole=12.8085503,7.4057008,-20.2142511,-0.8161592,0.32511,0.1524893 PG=C01 [X(C34H24)] 0 5.977572 0. 0. 0 6.818016 -1.166399 -0.003719 0 6.818016 1.166399 0.003719 0 8.142097 -0.736953 0. 0 8.142097 0.736953 0. 0 9.466179 -1.166399 0.003719 0 9.466179 1.166399 -0.003719 0 10.306623 0. 0. 0 6.473207 -2.191546 0.003982 0 6.473207 2.191546 -0.003982 0 9.810988 -2.191546 -0.003983 0 9.810988 2.191546 0.003983 0 11.846623 0. 0. 0 4.437572 0. 0. 0 12.616623 1.33367234 -0.00425234 0 12.05951952 2.46273566 0.5960808 0 13.87179947 1.41235849 -0.60819803 0 12.75737257 3.67081609 0.59231044 0 11.0703729 2.40071424 1.0724054 0 14.56933589 2.62023353 -0.6124215 0 14.3109813 0.52187509 -1.08109639 0 14.01174486 3.74989204 -0.01227114 0 12.31755285 4.56095829 1.06501254 0 15.55840324 2.68280925 -1.08899929 0 14.56158536 4.70223612 -0.01583231 0 12.616623 -1.33367234 0.00425234 0 12.14889197 -2.4116183 -0.74728497 0 13.78245153 -1.46346137 0.7595063 0 12.84675255 -3.61969423 -0.74346608 0 11.23020634 -2.30929616 -1.3428433 0 14.47993784 -2.67136529 0.7637472 0 14.15122353 -0.61324913 1.35163853 0 14.01170275 -3.74991631 0.01228187 0 12.47732062 -4.46957816 -1.33546197 0 15.39851475 -2.7742589 1.35950361 0 14.56147462 -4.70230004 0.01583723 0 3.667572 1.33367234 0.00425234 0 2.41312015 1.41298634 0.6089076 0 4.22511407 2.46277786 -0.59631194 0 1.71581326 2.62138159 0.6128419 0 1.97375902 0.52318243 1.0825674 0 3.52782531 3.67079826 -0.59283253 0 5.21439159 2.40004653 -1.07261962 0 2.27261366 3.74998846 0.01164178 0 0.72651167 2.68339079 1.08895009 0 3.96666597 4.56081182 -1.06674293 0 1.7227739 4.70233631 0.01415361 0 3.667572 -1.33367234 -0.00425234 0 2.41772232 -1.41561438 -0.61801893 0 4.22051367 -2.46015088 0.60542913 0 1.72041604 -2.62400997 -0.62195047 0 1.98198944 -0.52788233 -1.0988635 0 3.5232221 -3.66816966 0.60195096 0 5.20616588 -2.39534936 1.08892134 0 2.27261128 -3.74998709 -0.01164096 0 0.73473828 -2.68808848 -1.10524653 0 3.95843262 -4.55611025 1.0830431 0 1.72276755 -4.70233264 -0.01415281 Gaussian 09 GINC-G1NODEN9 G2RIBAS dpm-pentalene ES64L-G09RevD.01 UPBE1PBE 6-311G(d) FOpt # upbe1pbe/6-311G(d) opt nosymm scf=tight guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.3637999999997 AuxInfo=1/0/N:22,33,44,55,18,20,29,31,40,42,51,53,16,17,27,28,38,39,49,50,6,7,2,3,15,26,37,48,4,5,8,1,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:58C3C3C3C3C3C3C3C3HHHHC3C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s1;s2;s3s4;s4;s5;s6s7;s2;s3;s6;s7;s8;s1;s13;s15;s15;s16;s16;s17;s17;s18s20;s18;s20;s22;s13;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s14;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;s14;s48;s48;s49;s49;s50;s50;s51s53;s51;s53;s55;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; dpm-pentalene Charge = 0 Multiplicity = 3 Z-Matrix found in file. C,0,5.977572,0.,0. C,0,6.818016,-1.166399,-0.003719 C,0,6.818016,1.166399,0.003719 C,0,8.142097,-0.736953,0. C,0,8.142097,0.736953,0. C,0,9.466179,-1.166399,0.003719 C,0,9.466179,1.166399,-0.003719 C,0,10.306623,0.,0. H,0,6.473207,-2.191546,0.003982 H,0,6.473207,2.191546,-0.003982 H,0,9.810988,-2.191546,-0.003983 H,0,9.810988,2.191546,0.003983 C,0,11.846623,0.,0. C,0,4.437572,0.,0. C,0,12.616623,1.33367234,-0.00425234 C,0,12.05951952,2.46273566,0.5960808 C,0,13.87179947,1.41235849,-0.60819803 C,0,12.75737257,3.67081609,0.59231044 H,0,11.0703729,2.40071424,1.0724054 C,0,14.56933589,2.62023353,-0.6124215 H,0,14.3109813,0.52187509,-1.08109639 C,0,14.01174486,3.74989204,-0.01227114 H,0,12.31755285,4.56095829,1.06501254 H,0,15.55840324,2.68280925,-1.08899929 H,0,14.56158536,4.70223612,-0.01583231 C,0,12.616623,-1.33367234,0.00425234 C,0,12.14889197,-2.4116183,-0.74728497 C,0,13.78245153,-1.46346137,0.7595063 C,0,12.84675255,-3.61969423,-0.74346608 H,0,11.23020634,-2.30929616,-1.3428433 C,0,14.47993784,-2.67136529,0.7637472 H,0,14.15122353,-0.61324913,1.35163853 C,0,14.01170275,-3.74991631,0.01228187 H,0,12.47732062,-4.46957816,-1.33546197 H,0,15.39851475,-2.7742589,1.35950361 H,0,14.56147462,-4.70230004,0.01583723 C,0,3.667572,1.33367234,0.00425234 C,0,2.41312015,1.41298634,0.6089076 C,0,4.22511407,2.46277786,-0.59631194 C,0,1.71581326,2.62138159,0.6128419 H,0,1.97375902,0.52318243,1.0825674 C,0,3.52782531,3.67079826,-0.59283253 H,0,5.21439159,2.40004653,-1.07261962 C,0,2.27261366,3.74998846,0.01164178 H,0,0.72651167,2.68339079,1.08895009 H,0,3.96666597,4.56081182,-1.06674293 H,0,1.7227739,4.70233631,0.01415361 C,0,3.667572,-1.33367234,-0.00425234 C,0,2.41772232,-1.41561438,-0.61801893 C,0,4.22051367,-2.46015088,0.60542913 C,0,1.72041604,-2.62400997,-0.62195047 H,0,1.98198944,-0.52788233,-1.0988635 C,0,3.5232221,-3.66816966,0.60195096 H,0,5.20616588,-2.39534936,1.08892134 C,0,2.27261128,-3.74998709,-0.01164096 H,0,0.73473828,-2.68808848,-1.10524653 H,0,3.95843262,-4.55611025,1.0830431 H,0,1.72276755,-4.70233264,-0.01415281 Recover connectivity data from disk. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 13 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 48 48 49 49 50 50 51 51 53 53 55 2 3 14 4 9 5 10 5 6 7 8 11 8 12 13 15 26 37 48 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 49 50 51 52 53 54 55 56 55 57 58 1.4377 1.4377 1.54 1.392 1.0816 1.392 1.0816 1.4739 1.392 1.392 1.4377 1.0816 1.4377 1.0816 1.54 1.54 1.54 1.54 1.54 1.3948 1.3951 1.3952 1.0996 1.3948 1.0998 1.3947 1.0997 1.3954 1.0997 1.0997 1.3948 1.3951 1.3952 1.0996 1.3948 1.0998 1.3947 1.0997 1.3954 1.0997 1.0997 1.3948 1.3951 1.3952 1.0996 1.3948 1.0998 1.3947 1.0997 1.3954 1.0997 1.0997 1.3948 1.3951 1.3952 1.0996 1.3948 1.0998 1.3947 1.0997 1.3954 1.0997 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 4 4 8 5 5 8 6 6 7 8 8 15 1 1 37 13 13 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 13 13 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 14 14 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 14 14 49 48 48 51 48 48 53 49 49 55 50 50 55 51 51 53 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 53 53 53 55 55 55 3 14 14 4 9 9 5 10 10 5 6 6 4 7 7 8 11 11 8 12 12 7 13 13 15 26 26 37 48 48 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 49 50 50 51 52 52 53 54 54 55 56 56 55 57 57 53 58 58 108.4513 125.7743 125.7743 107.8042 125.6326 126.5575 107.8042 125.6326 126.5575 107.9696 144.0607 107.9696 107.9696 144.0607 107.9696 107.8042 126.5575 125.6326 107.8042 126.5575 125.6326 108.4513 125.7743 125.7743 120.0 120.0 120.0 120.0 120.0 120.0 120.008 119.992 120.0 119.9985 120.0043 119.9972 120.0047 119.984 120.0113 120.0086 119.9808 120.0105 119.994 120.0249 119.9811 119.9942 120.0128 119.993 120.008 119.992 120.0 119.9985 120.0043 119.9972 120.0047 119.984 120.0113 120.0086 119.9808 120.0106 119.994 120.0249 119.9811 119.9942 120.0128 119.993 120.008 119.992 120.0 119.9985 120.0043 119.9972 120.0047 119.984 120.0113 120.0086 119.9808 120.0105 119.994 120.0249 119.9811 119.9942 120.0128 119.993 120.008 119.992 120.0 119.9985 120.0043 119.9972 120.0047 119.984 120.0113 120.0086 119.9808 120.0105 119.994 120.0249 119.9811 119.9942 120.0128 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3 3 14 14 2 2 14 14 2 2 3 3 1 1 9 9 1 1 10 10 2 2 6 6 2 2 5 5 3 3 4 4 4 4 11 11 5 5 12 12 6 6 7 7 8 8 26 26 8 8 15 15 1 1 48 48 1 1 37 37 13 13 17 17 13 13 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 13 13 28 28 13 13 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 14 14 39 39 14 14 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 14 14 50 50 14 14 49 49 48 48 52 52 48 48 54 54 49 49 56 56 50 50 57 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 53 53 53 53 2 2 2 2 3 3 3 3 14 14 14 14 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 26 26 26 26 37 37 37 37 48 48 48 48 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 49 49 49 49 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 55 55 55 55 4 9 4 9 5 10 5 10 37 48 37 48 5 6 5 6 4 7 4 7 3 7 3 7 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 15 26 15 26 16 17 16 17 27 28 27 28 38 39 38 39 49 50 49 50 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 51 52 51 52 53 54 53 54 55 56 55 56 55 57 55 57 53 58 53 58 51 58 51 58 0.1016 179.285 -179.8984 -0.715 0.1016 179.285 -179.8984 -0.715 180.0 0.0 0.0 180.0 -0.2545 179.7455 -179.4283 0.5717 -0.2545 179.7455 -179.4283 0.5717 0.3219 -179.6781 -179.6781 0.3219 179.7455 0.5718 -0.2545 -179.4282 179.7455 0.5718 -0.2545 -179.4282 0.1016 -179.8984 179.285 -0.715 0.1016 -179.8984 179.285 -0.715 -180.0 0.0 0.0 -180.0 30.0 -150.0257 -150.0 29.9743 38.6857 -141.34 -141.3143 38.66 -149.9743 30.0 30.0257 -150.0 -149.4743 30.5 30.5257 -149.5 179.9892 -0.0055 0.0149 -179.9798 179.9881 0.0007 -0.0376 179.975 0.0323 179.9532 -179.9729 -0.052 0.0131 -179.9563 -179.9995 0.0311 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 -179.9964 -0.0151 179.9892 -0.0055 0.0149 -179.9798 179.9881 0.0007 -0.0376 179.975 0.0323 179.9532 -179.9729 -0.052 0.0131 -179.9563 -179.9995 0.031 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 -179.9964 -0.0151 179.9892 -0.0056 0.0149 -179.9798 179.9881 0.0007 -0.0376 179.975 0.0323 179.9532 -179.9729 -0.052 0.0131 -179.9563 -179.9995 0.031 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 -179.9964 -0.0151 179.9892 -0.0056 0.0149 -179.9798 179.9881 0.0007 -0.0376 179.975 0.0323 179.9532 -179.9729 -0.052 0.0131 -179.9563 -179.9995 0.031 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 -179.9964 -0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 331 348 Berny optimization. local minimum Step number 21 out of a maximum of 331 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.00701 0.00935 0.01191 0.01261 0.01311 0.01462 0.01604 0.01627 0.01678 0.01719 0.01811 0.01846 0.01928 0.01979 0.02012 0.02024 0.02056 0.02075 0.02097 0.02120 0.02134 0.02148 0.02151 0.02152 0.02153 0.02153 0.02154 0.02154 0.02154 0.02154 0.02154 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02162 0.02175 0.02212 0.02241 0.02325 0.02376 0.02476 0.02536 0.03333 0.03820 0.04161 0.13789 0.15367 0.15934 0.15955 0.15965 0.15979 0.15990 0.15998 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16015 0.16024 0.16029 0.16064 0.21927 0.21974 0.21989 0.22001 0.22003 0.22004 0.22020 0.22040 0.22707 0.23227 0.23278 0.23463 0.23507 0.23854 0.24037 0.24129 0.24589 0.24699 0.24963 0.25016 0.25172 0.25675 0.27217 0.27911 0.28493 0.28811 0.29430 0.30420 0.31489 0.32371 0.33085 0.33644 0.33674 0.33711 0.33714 0.33717 0.33717 0.33717 0.33718 0.33718 0.33718 0.33718 0.33719 0.33720 0.33720 0.33721 0.33729 0.33736 0.33783 0.34229 0.35636 0.35716 0.35833 0.35933 0.36927 0.37366 0.37688 0.38879 0.39570 0.40545 0.42042 0.42061 0.42084 0.42236 0.42239 0.42759 0.43373 0.43528 0.43830 0.44336 0.45926 0.46197 0.46325 0.46400 0.46431 0.46439 0.46453 0.46457 0.46469 0.46474 0.46492 0.46514 0.46576 0.46640 0.46909 0.47222 0.47509 0.48277 0.51902 0.00000000e+00 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.74144 2.74145 2.63139 2.62522 2.04335 2.62520 2.04334 2.78987 2.62516 2.62517 2.74151 2.04335 2.74149 2.04335 2.63125 2.77993 2.77990 2.77984 2.77982 2.65036 2.65140 2.62257 2.05072 2.62018 2.05122 2.62746 2.05212 2.62914 2.05207 2.05173 2.65037 2.65141 2.62257 2.05072 2.62017 2.05122 2.62747 2.05211 2.62914 2.05207 2.05172 2.65142 2.65039 2.62022 2.05123 2.62252 2.05072 2.62915 2.05208 2.62746 2.05211 2.05172 2.65143 2.65039 2.62021 2.05123 2.62252 2.05072 2.62915 2.05208 2.62746 2.05211 2.05172 1.88342 2.19992 2.19985 1.88145 2.17472 2.22437 1.88145 2.17471 2.22438 1.88905 2.50507 1.88907 1.88906 2.50506 1.88907 1.88145 2.22437 2.17473 1.88145 2.22436 2.17474 1.88339 2.19990 2.19989 2.11635 2.11638 2.05045 2.11609 2.11617 2.05093 2.11918 2.10348 2.06033 2.11028 2.07887 2.09366 2.11092 2.07965 2.09248 2.09920 2.08800 2.09594 2.09894 2.08871 2.09554 2.08645 2.09841 2.09830 2.11919 2.10348 2.06033 2.11028 2.07886 2.09366 2.11093 2.07966 2.09247 2.09920 2.08799 2.09594 2.09894 2.08870 2.09554 2.08644 2.09841 2.09830 2.10397 2.11871 2.06032 2.11085 2.07966 2.09254 2.11035 2.07889 2.09356 2.09900 2.08865 2.09553 2.09915 2.08804 2.09594 2.08644 2.09825 2.09846 2.10391 2.11876 2.06032 2.11086 2.07966 2.09253 2.11035 2.07889 2.09357 2.09900 2.08866 2.09553 2.09916 2.08803 2.09594 2.08644 2.09826 2.09846 -0.00824 -3.07654 3.13328 0.06499 -0.00823 -3.07659 3.13344 0.06508 -2.88326 0.25826 0.25824 -2.88342 0.02064 -3.12098 3.08624 -0.05539 0.02064 -3.12100 3.08630 -0.05534 -0.02624 3.11538 3.11537 -0.02619 -3.12096 -0.05520 0.02060 3.08636 -3.12094 -0.05518 0.02061 3.08637 -0.00822 3.13338 -3.07668 0.06492 -0.00822 3.13336 -3.07669 0.06490 -2.88464 0.25692 0.25696 -2.88466 0.73628 -2.42683 -2.40528 0.71479 0.73624 -2.42684 -2.40538 0.71472 -2.42699 0.73596 0.71467 -2.40557 -2.42716 0.73574 0.71436 -2.40592 3.13634 0.02418 0.01575 -3.09641 3.13746 0.01357 -0.02494 3.13436 0.00139 -3.12918 3.11331 -0.01726 0.01702 -3.12398 3.14077 -0.00023 -0.00985 3.14025 3.12067 -0.01241 0.00072 3.13381 -3.14147 -0.00838 3.13636 0.02420 0.01574 -3.09641 3.13744 0.01356 -0.02493 3.13438 0.00140 -3.12917 3.11331 -0.01726 0.01701 -3.12399 3.14076 -0.00024 -0.00985 3.14025 3.12067 -0.01241 0.00072 3.13381 -3.14146 -0.00838 3.13728 0.01348 -0.02497 3.13442 3.13661 0.02437 0.01586 -3.09639 0.01693 -3.12395 3.14060 -0.00028 0.00133 -3.12932 3.11333 -0.01733 0.00085 3.13397 -3.14146 -0.00834 -0.00990 3.14016 3.12070 -0.01242 3.13724 0.01345 -0.02496 3.13444 3.13665 0.02441 0.01585 -3.09639 0.01692 -3.12395 3.14058 -0.00029 0.00133 -3.12932 3.11333 -0.01733 0.00085 3.13397 -3.14147 -0.00834 -0.00990 3.14016 3.12071 -0.01242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.74144 2.74144 2.63139 2.62522 2.04335 2.62520 2.04334 2.78987 2.62516 2.62516 2.74151 2.04335 2.74149 2.04335 2.63126 2.77992 2.77991 2.77984 2.77982 2.65036 2.65140 2.62257 2.05072 2.62018 2.05122 2.62747 2.05211 2.62914 2.05207 2.05172 2.65037 2.65140 2.62257 2.05072 2.62018 2.05122 2.62747 2.05211 2.62914 2.05207 2.05172 2.65142 2.65039 2.62022 2.05123 2.62252 2.05072 2.62915 2.05208 2.62746 2.05211 2.05172 2.65143 2.65040 2.62021 2.05123 2.62252 2.05072 2.62915 2.05207 2.62746 2.05211 2.05172 1.88342 2.19991 2.19985 1.88145 2.17472 2.22437 1.88145 2.17471 2.22438 1.88905 2.50507 1.88907 1.88906 2.50506 1.88907 1.88145 2.22437 2.17473 1.88145 2.22436 2.17474 1.88339 2.19991 2.19989 2.11636 2.11639 2.05044 2.11609 2.11617 2.05092 2.11918 2.10348 2.06033 2.11028 2.07887 2.09366 2.11092 2.07965 2.09248 2.09920 2.08800 2.09594 2.09894 2.08870 2.09554 2.08644 2.09841 2.09830 2.11920 2.10347 2.06033 2.11028 2.07886 2.09367 2.11093 2.07965 2.09247 2.09920 2.08799 2.09594 2.09894 2.08870 2.09554 2.08645 2.09840 2.09830 2.10397 2.11871 2.06032 2.11085 2.07966 2.09254 2.11035 2.07889 2.09357 2.09900 2.08865 2.09553 2.09915 2.08803 2.09594 2.08644 2.09825 2.09846 2.10391 2.11877 2.06032 2.11086 2.07966 2.09253 2.11035 2.07889 2.09357 2.09900 2.08866 2.09553 2.09916 2.08803 2.09594 2.08644 2.09826 2.09846 -0.00827 -3.07658 3.13329 0.06498 -0.00820 -3.07660 3.13343 0.06503 -2.88330 0.25821 0.25825 -2.88342 0.02065 -3.12097 3.08627 -0.05535 0.02061 -3.12103 3.08631 -0.05533 -0.02623 3.11539 3.11538 -0.02618 -3.12097 -0.05518 0.02059 3.08638 -3.12095 -0.05515 0.02060 3.08640 -0.00821 3.13337 -3.07670 0.06488 -0.00823 3.13338 -3.07672 0.06489 -2.88467 0.25690 0.25691 -2.88470 0.73629 -2.42683 -2.40528 0.71478 0.73623 -2.42688 -2.40538 0.71469 -2.42704 0.73591 0.71464 -2.40561 -2.42715 0.73576 0.71436 -2.40591 3.13633 0.02418 0.01576 -3.09639 3.13747 0.01358 -0.02494 3.13436 0.00139 -3.12917 3.11329 -0.01727 0.01702 -3.12398 3.14077 -0.00023 -0.00985 3.14025 3.12066 -0.01242 0.00072 3.13381 -3.14146 -0.00838 3.13635 0.02419 0.01576 -3.09640 3.13745 0.01357 -0.02495 3.13436 0.00139 -3.12917 3.11330 -0.01726 0.01702 -3.12398 3.14077 -0.00024 -0.00985 3.14025 3.12066 -0.01242 0.00073 3.13380 -3.14146 -0.00838 3.13728 0.01348 -0.02496 3.13442 3.13661 0.02438 0.01585 -3.09638 0.01693 -3.12394 3.14060 -0.00028 0.00133 -3.12931 3.11332 -0.01733 0.00085 3.13397 -3.14147 -0.00834 -0.00990 3.14016 3.12070 -0.01243 3.13725 0.01346 -0.02496 3.13443 3.13664 0.02441 0.01585 -3.09637 0.01692 -3.12395 3.14058 -0.00029 0.00133 -3.12931 3.11331 -0.01733 0.00085 3.13397 -3.14147 -0.00835 -0.00990 3.14017 3.12069 -0.01242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000319 0.000080 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.174585e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 13 13 14 14 15 15 16 16 17 17 18 18 20 20 22 26 26 27 27 28 28 29 29 31 31 33 37 37 38 38 39 39 40 40 42 42 44 48 48 49 49 50 50 51 51 53 53 55 2 3 14 4 9 5 10 5 6 7 8 11 8 12 13 15 26 37 48 16 17 18 19 20 21 22 23 22 24 25 27 28 29 30 31 32 33 34 33 35 36 38 39 40 41 42 43 44 45 44 46 47 49 50 51 52 53 54 55 56 55 57 58 1.4507 1.4507 1.3925 1.3892 1.0813 1.3892 1.0813 1.4763 1.3892 1.3892 1.4507 1.0813 1.4507 1.0813 1.3924 1.4711 1.4711 1.471 1.471 1.4025 1.4031 1.3878 1.0852 1.3865 1.0855 1.3904 1.0859 1.3913 1.0859 1.0857 1.4025 1.4031 1.3878 1.0852 1.3865 1.0855 1.3904 1.0859 1.3913 1.0859 1.0857 1.4031 1.4025 1.3866 1.0855 1.3878 1.0852 1.3913 1.0859 1.3904 1.0859 1.0857 1.4031 1.4025 1.3866 1.0855 1.3878 1.0852 1.3913 1.0859 1.3904 1.0859 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 4 4 8 5 5 8 6 6 7 8 8 15 1 1 37 13 13 16 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 13 13 27 26 26 29 26 26 31 27 27 33 28 28 33 29 29 31 14 14 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 14 14 49 48 48 51 48 48 53 49 49 55 50 50 55 51 51 53 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 49 49 49 50 50 50 51 51 51 53 53 53 55 55 55 3 14 14 4 9 9 5 10 10 5 6 6 4 7 7 8 11 11 8 12 12 7 13 13 15 26 26 37 48 48 16 17 17 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 49 50 50 51 52 52 53 54 54 55 56 56 55 57 57 53 58 58 107.9119 126.0459 126.0422 107.799 124.602 127.4469 107.7992 124.6016 127.4475 108.2345 143.53 108.2355 108.235 143.5292 108.2358 107.7989 127.4471 124.6026 107.7989 127.4463 124.6034 107.9105 126.0449 126.0446 121.2581 121.2598 117.4821 121.2432 121.2473 117.5095 121.4199 120.5207 118.0483 120.9102 119.1105 119.9578 120.947 119.1553 119.89 120.2753 119.6334 120.0884 120.2605 119.674 120.0655 119.5445 120.2298 120.2239 121.4207 120.5203 118.048 120.9103 119.1101 119.9582 120.9471 119.1555 119.8896 120.2753 119.6332 120.0885 120.2606 119.6738 120.0656 119.5444 120.2298 120.224 120.5485 121.393 118.0476 120.9428 119.1557 119.8937 120.9144 119.1118 119.9524 120.264 119.671 120.065 120.2727 119.6356 120.0887 119.5442 120.2211 120.2329 120.5454 121.3963 118.0475 120.9433 119.1558 119.8931 120.914 119.1118 119.9528 120.2637 119.6712 120.0651 120.2731 119.6353 120.0887 119.5442 120.2213 120.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 3 3 14 14 2 2 14 14 2 2 3 3 1 1 9 9 1 1 10 10 2 2 6 6 2 2 5 5 3 3 4 4 4 4 11 11 5 5 12 12 6 6 7 7 8 8 26 26 8 8 15 15 1 1 48 48 1 1 37 37 13 13 17 17 13 13 16 16 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 13 13 28 28 13 13 27 27 26 26 30 30 26 26 32 32 27 27 34 34 28 28 35 35 14 14 39 39 14 14 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 14 14 50 50 14 14 49 49 48 48 52 52 48 48 54 54 49 49 56 56 50 50 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 48 48 48 48 48 48 48 48 49 49 49 49 50 50 50 50 51 51 51 51 53 53 53 2 2 2 2 3 3 3 3 14 14 14 14 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 26 26 26 26 37 37 37 37 48 48 48 48 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 49 49 49 49 50 50 50 50 51 51 51 51 53 53 53 53 55 55 55 55 55 55 55 4 9 4 9 5 10 5 10 37 48 37 48 5 6 5 6 4 7 4 7 3 7 3 7 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 15 26 15 26 16 17 16 17 27 28 27 28 38 39 38 39 49 50 49 50 18 19 18 19 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 51 52 51 52 53 54 53 54 55 56 55 56 55 57 55 57 53 58 53 58 51 58 51 -0.4723 -176.2725 179.5236 3.7234 -0.4714 -176.2755 179.5327 3.7286 -165.1989 14.797 14.7963 -165.2078 1.1829 -178.8189 176.8283 -3.1734 1.1823 -178.8202 176.8317 -3.1708 -1.5034 178.4982 178.4977 -1.5007 -178.8179 -3.1626 1.1803 176.8356 -178.8169 -3.1613 1.1806 176.8362 -0.4708 179.5296 -176.2805 3.7199 -0.4712 179.5284 -176.2811 3.7185 -165.2779 14.7205 14.7225 -165.2791 42.1858 -139.047 -137.8127 40.9545 42.1834 -139.0478 -137.8182 40.9506 -139.0563 42.1672 40.9477 -137.8289 -139.0662 42.1548 40.9298 -137.8492 179.6993 1.3854 0.9026 -177.4113 179.7629 0.7777 -1.4291 179.5856 0.0799 -179.2888 178.3796 -0.9891 0.975 -178.9909 179.9529 -0.0131 -0.5643 179.9231 178.8015 -0.711 0.0414 179.554 -179.9928 -0.4802 179.7003 1.3867 0.902 -177.4115 179.7621 0.777 -1.4283 179.5866 0.0801 -179.2885 178.3794 -0.9891 0.9745 -178.9916 179.9522 -0.0139 -0.5643 179.9232 178.8014 -0.7112 0.0415 179.5541 -179.9925 -0.48 179.7528 0.7723 -1.4305 179.589 179.7146 1.3962 0.9085 -177.4099 0.9699 -178.989 179.943 -0.0159 0.0762 -179.2971 178.3805 -0.9928 0.0487 179.5633 -179.9926 -0.478 -0.5673 179.9182 178.8031 -0.7114 179.7509 0.7709 -1.43 179.59 179.7166 1.3984 0.9081 -177.4101 0.9696 -178.9891 179.9421 -0.0166 0.0763 -179.2971 178.3804 -0.9929 0.0488 179.5635 -179.9927 -0.478 -0.5672 179.9181 178.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d) (5D, 7F) 58 58 58 1.00e+00 60 F 0.1984901 0.0548931 0.0437575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.3637999999997 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