Gaussian 16 GINC-EXP-10-15 KEVINKWY TitleCard Required ES64L-G16RevC.01 1-Nov-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 55 55 290 (5D, 7F) def2SVP 87 87 C1[X(C13H16O2)] C1[X(C13H16O2)] RPBE1PBE def2SVP FOpt #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 188.13789999999995 0 1 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=1.log nprocshared=16 mem=32GB chk=1.chk #p opt freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-13,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-13,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 3 13 8 17 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.3426 1.5086 1.1019 1.5101 1.5088 1.5414 1.1148 1.1157 1.5066 1.5194 1.5365 1.3443 1.1026 1.3624 1.5141 1.5418 1.2142 1.5261 1.5434 1.2103 1.1134 1.1137 1.1141 1.1135 1.1135 1.1126 1.1141 1.1138 1.114 1.114 1.1127 1.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 2 8 8 17 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 16 3 13 13 8 17 18 17 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 123.0266 119.6296 117.2669 122.1306 121.8763 115.9455 114.2348 109.5388 106.3496 109.472 109.7856 107.1972 106.5658 108.5634 111.3247 106.2604 111.7746 112.0571 124.4583 116.231 119.171 120.9082 119.905 119.1838 120.0077 120.8818 119.1071 109.4976 107.4836 109.6753 110.3043 109.5749 110.2747 110.4747 124.458 125.0592 111.9274 111.8035 111.2691 106.0434 107.8575 107.668 110.1322 110.1124 112.706 108.4889 107.6763 107.5898 111.1768 111.6394 111.3537 107.2248 108.0504 107.1842 110.5586 112.8928 110.5775 106.885 108.8149 106.9278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 16 2 2 2 16 16 16 1 1 1 13 13 13 1 1 1 3 3 3 2 2 2 17 17 17 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 13 3 13 5 9 14 5 9 14 8 17 18 8 17 18 23 24 25 23 24 25 7 9 12 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 22 -3.3945 179.2178 179.8822 2.4945 -88.1924 25.8905 149.6947 88.6034 -157.3137 -33.5095 11.3106 134.5164 -109.9489 -171.1563 -47.9505 67.5842 119.1138 -121.2868 -1.1484 -58.4261 61.1733 -178.6884 78.9908 -40.8422 -160.7402 -44.2512 -164.0841 76.0179 -161.6683 78.4988 -41.3992 82.1719 -93.4808 -33.4698 150.8775 -155.9999 28.3475 -57.252 123.7436 57.0312 -121.9731 179.3825 0.3782 -60.67 59.0221 178.7827 -179.7172 -60.0251 59.7355 61.1274 -179.1806 -59.4199 3.3146 -176.0587 178.8483 -0.5249 2.6315 -178.0463 -177.9908 1.3314 -120.6765 -0.9999 118.7445 59.9395 179.616 -60.6396 -95.0912 22.997 144.5785 85.5745 -156.3373 -34.7558 65.6392 -115.3638 -53.6792 125.3179 -174.8447 4.1524 -55.9203 62.8898 -176.6792 64.3017 -176.8881 -56.4572 -174.099 -55.2888 65.1422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 305 A 290 A 487 305 1047.6800840966 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00238 0.00283 0.00350 0.00593 0.00888 0.01066 0.01286 0.01397 0.01570 0.01680 0.02023 0.02525 0.03414 0.04326 0.05008 0.05122 0.05242 0.05509 0.05512 0.05541 0.05586 0.05754 0.06924 0.07040 0.07082 0.07236 0.07254 0.07619 0.09091 0.09784 0.09990 0.11477 0.14912 0.15570 0.15856 0.15945 0.15998 0.16000 0.16000 0.16000 0.16003 0.16007 0.16011 0.16038 0.16099 0.16160 0.16512 0.17538 0.20033 0.21785 0.23405 0.24958 0.25105 0.26359 0.26694 0.27549 0.28109 0.28482 0.28834 0.29035 0.30357 0.30576 0.30908 0.31450 0.31887 0.32022 0.32118 0.32158 0.32176 0.32183 0.32194 0.32212 0.32218 0.32228 0.32284 0.32325 0.32427 0.32912 0.33101 0.33481 0.34336 0.41068 0.52438 0.54193 0.99962 1.00279 -8.39832803e-10 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 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 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 2.53269 2.87312 2.07034 2.83774 2.82552 2.93088 2.08596 2.08831 2.85622 2.87594 2.87383 2.54540 2.07170 2.79784 2.82298 2.91371 2.29427 2.86374 2.87231 2.27939 2.07520 2.07626 2.07793 2.08490 2.08551 2.07723 2.07709 2.07981 2.07783 2.08147 2.07621 2.08204 2.15629 2.10025 2.02597 2.12456 2.13805 2.02040 2.02724 1.92326 1.88514 1.90709 1.87267 1.83824 1.88138 1.87650 1.94642 1.86380 1.94412 1.94767 2.16828 2.02931 2.08504 2.09109 2.15950 2.03247 2.07680 2.11391 2.09247 1.88948 1.87027 1.92575 1.91059 1.91152 1.95478 1.97170 2.15211 2.15935 1.91995 1.92355 1.94066 1.90469 1.88866 1.88541 1.93648 1.93043 1.95251 1.85747 1.89213 1.89158 1.93192 1.92074 1.93720 1.89284 1.88629 1.89366 1.93578 1.94205 1.93157 1.89857 1.85628 1.89706 -0.05611 3.10635 3.12652 0.00580 -1.54669 0.45688 2.59726 1.55547 -2.72415 -0.58376 0.14735 2.32747 -1.95623 -3.01379 -0.83366 1.16582 2.14605 -2.07993 0.03059 -0.97583 1.08137 -3.09129 1.42783 -0.63132 -2.76376 -0.76053 -2.81969 1.33106 -2.74509 1.47893 -0.65350 1.45854 -1.64700 -0.55342 2.62423 -2.68399 0.49365 -0.99366 2.14149 1.02158 -2.12646 -3.13327 0.00187 -1.04842 1.04367 3.14016 3.13194 -1.05916 1.03733 1.05062 -3.14048 -1.04399 0.02896 -3.09522 3.13343 0.00925 0.06396 -3.08233 -3.09380 0.04309 -2.15132 -0.03533 2.07586 1.00714 3.12313 -1.04886 -1.64239 0.39084 2.54030 1.50385 -2.74611 -0.59665 1.08978 -2.04533 -0.95557 2.19250 -3.07920 0.06887 -1.02139 1.07958 -3.11335 1.05684 -3.12537 -1.03512 -3.10324 -1.00227 1.08799 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 0.00000 -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 -0.00000 -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 -0.00000 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 -0.00000 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 0.00000 -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 -0.00000 -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 -0.00000 -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 -0.00000 -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 0.00000 -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 0.00000 -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 0.00000 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 0.00000 -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 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00002 0.00000 0.00006 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00012 0.00015 0.00014 0.00010 0.00012 0.00011 -0.00014 -0.00009 -0.00013 -0.00017 -0.00012 -0.00016 -0.00008 -0.00008 -0.00008 -0.00005 -0.00006 -0.00005 0.00018 0.00019 0.00020 0.00014 0.00016 0.00016 0.00017 0.00018 0.00019 0.00014 0.00016 0.00016 0.00018 0.00011 0.00014 -0.00009 -0.00010 -0.00014 -0.00015 -0.00008 -0.00009 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00003 -0.00003 -0.00003 0.00007 -0.00000 0.00005 -0.00003 -0.00034 -0.00034 -0.00028 -0.00027 0.00003 0.00004 0.00005 -0.00004 -0.00003 -0.00002 0.00033 0.00034 0.00032 0.00032 0.00033 0.00032 -0.00009 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00031 -0.00030 -0.00028 -0.00030 -0.00029 -0.00027 0.00002 -0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00018 0.00016 0.00016 0.00017 0.00015 0.00016 -0.00004 -0.00004 -0.00002 -0.00005 -0.00005 -0.00003 0.00003 0.00004 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 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 -0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00000 0.00006 0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00002 0.00005 0.00011 0.00014 0.00012 0.00008 0.00011 0.00009 -0.00017 -0.00014 -0.00016 -0.00020 -0.00017 -0.00019 -0.00038 -0.00038 -0.00035 -0.00035 -0.00034 -0.00032 0.00019 0.00019 0.00020 0.00017 0.00017 0.00018 0.00019 0.00019 0.00019 0.00013 0.00015 0.00015 0.00017 0.00010 0.00012 -0.00012 -0.00013 -0.00015 -0.00017 -0.00009 -0.00011 0.00000 0.00001 0.00000 0.00005 0.00006 0.00006 -0.00003 -0.00003 -0.00003 0.00006 -0.00002 0.00005 -0.00004 -0.00031 -0.00029 -0.00023 -0.00022 0.00021 0.00020 0.00021 0.00013 0.00012 0.00013 0.00029 0.00030 0.00030 0.00027 0.00028 0.00028 -0.00005 -0.00004 -0.00006 -0.00004 -0.00007 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.53269 2.87314 2.07034 2.83774 2.82553 2.93090 2.08596 2.08831 2.85620 2.87592 2.87383 2.54540 2.07170 2.79783 2.82298 2.91369 2.29427 2.86374 2.87231 2.27939 2.07520 2.07626 2.07793 2.08490 2.08551 2.07723 2.07709 2.07981 2.07783 2.08147 2.07621 2.08204 2.15627 2.10027 2.02598 2.12457 2.13804 2.02040 2.02728 1.92325 1.88513 1.90710 1.87265 1.83823 1.88134 1.87647 1.94642 1.86386 1.94413 1.94767 2.16830 2.02930 2.08503 2.09110 2.15950 2.03246 2.07679 2.11391 2.09248 1.88948 1.87027 1.92573 1.91059 1.91153 1.95478 1.97171 2.15211 2.15935 1.91996 1.92355 1.94067 1.90469 1.88866 1.88541 1.93647 1.93045 1.95251 1.85747 1.89212 1.89159 1.93192 1.92074 1.93720 1.89284 1.88629 1.89365 1.93578 1.94205 1.93158 1.89856 1.85628 1.89706 -0.05612 3.10638 3.12654 0.00585 -1.54658 0.45702 2.59738 1.55555 -2.72404 -0.58367 0.14718 2.32734 -1.95639 -3.01399 -0.83383 1.16563 2.14567 -2.08031 0.03024 -0.97618 1.08102 -3.09161 1.42803 -0.63113 -2.76356 -0.76036 -2.81952 1.33124 -2.74491 1.47912 -0.65331 1.45867 -1.64686 -0.55326 2.62439 -2.68389 0.49377 -0.99377 2.14135 1.02142 -2.12663 -3.13336 0.00176 -1.04841 1.04368 3.14016 3.13199 -1.05910 1.03738 1.05059 -3.14051 -1.04402 0.02903 -3.09524 3.13347 0.00921 0.06365 -3.08262 -3.09403 0.04288 -2.15111 -0.03513 2.07608 1.00727 3.12325 -1.04873 -1.64210 0.39114 2.54060 1.50412 -2.74583 -0.59636 1.08973 -2.04537 -0.95563 2.19246 -3.07927 0.06882 -1.02137 1.07960 -3.11333 1.05686 -3.12535 -1.03509 -3.10322 -1.00225 1.08801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001116 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.421364e-09 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 3 13 8 17 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.3402 1.5204 1.0956 1.5017 1.4952 1.551 1.1038 1.1051 1.5114 1.5219 1.5208 1.347 1.0963 1.4806 1.4939 1.5419 1.2141 1.5154 1.52 1.2062 1.0981 1.0987 1.0996 1.1033 1.1036 1.0992 1.0992 1.1006 1.0995 1.1015 1.0987 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 2 8 8 17 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 16 3 13 13 8 17 18 17 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 123.5463 120.3355 116.0796 121.7284 122.501 115.7606 116.1525 110.1948 108.0107 109.2681 107.296 105.3234 107.7953 107.5153 111.5218 106.7878 111.3896 111.5932 124.2334 116.2709 119.464 119.8109 123.7304 116.4518 118.992 121.1179 119.8895 108.2589 107.1585 110.3373 109.4688 109.5222 112.0007 112.97 123.307 123.7218 110.0048 110.2113 111.1918 109.1309 108.2125 108.0261 110.9524 110.6056 111.8708 106.4254 108.4111 108.3794 110.6911 110.0501 110.9931 108.4519 108.0763 108.4987 110.9122 111.2711 110.6709 108.7798 106.357 108.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 16 16 2 2 2 16 16 16 1 1 1 13 13 13 1 1 1 3 3 3 2 2 2 17 17 17 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 13 3 13 5 9 14 5 9 14 8 17 18 8 17 18 23 24 25 23 24 25 7 9 12 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 -3.2147 177.981 179.1364 0.3321 -88.6188 26.1771 148.812 89.122 -156.0821 -33.4472 8.4424 133.3545 -112.0837 -172.6773 -47.7652 66.7966 122.9596 -119.1714 1.753 -55.9112 61.9578 -177.1178 81.8088 -36.1722 -158.3518 -43.5753 -161.5564 76.2641 -157.2822 84.7367 -37.4429 83.5682 -94.3664 -31.7084 150.357 -153.7814 28.2841 -56.9324 122.6982 58.5321 -121.8373 -179.5232 0.1074 -60.0698 59.798 179.9178 179.447 -60.6853 59.4346 60.1962 -179.936 -59.8162 1.6596 -177.343 179.5323 0.5298 3.6648 -176.6045 -177.2617 2.4689 -123.2617 -2.0244 118.9382 57.705 178.9423 -60.0951 -94.1019 22.3935 145.5487 86.164 -157.3405 -34.1853 62.4399 -117.1889 -54.7499 125.6213 -176.4253 3.9459 -58.5215 61.8555 -178.3818 60.5525 -179.0705 -59.3078 -177.8027 -57.4258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0349712030 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.342551 0.000000 2.497887 1.510114 0.000000 1.508646 2.507249 2.968950 0.000000 2.417012 3.221540 3.529461 1.506598 0.000000 3.187252 3.503559 3.361841 2.523636 1.344273 0.000000 3.377739 3.225576 2.517821 2.898303 2.354726 1.362410 0.000000 2.880244 2.562649 1.541374 2.501919 2.830419 2.516826 1.541812 0.000000 2.458477 2.800921 2.473473 1.519408 2.420820 2.812318 2.517734 1.526060 0.000000 3.439990 3.818520 3.405405 2.419624 3.393047 3.836386 3.510882 2.432240 1.210348 0.000000 4.472412 4.095197 3.163043 4.110995 3.461237 2.242446 1.214195 2.381755 3.611297 4.487852 0.000000 4.333448 3.869579 2.521850 3.866162 4.205466 3.716410 2.520650 1.543370 2.518562 2.795101 2.779424 0.000000 2.493674 1.508814 2.559435 3.905583 4.538035 4.769705 4.493520 3.929544 4.286262 5.233375 5.166107 5.073618 0.000000 2.514507 3.732641 4.362162 1.536495 2.519542 3.768774 4.328605 3.880896 2.534327 2.813681 5.538122 5.050760 4.953393 0.000000 4.483844 4.789028 4.685910 3.902644 2.475664 1.514060 2.481977 3.912109 4.299584 5.250707 2.738364 4.921184 5.868369 4.957728 0.000000 1.101916 2.116470 3.498758 2.239073 2.990675 3.930291 4.345058 3.977980 3.445751 4.317488 5.422584 5.434153 2.703961 2.699352 5.043068 0.000000 3.288676 2.156187 1.114757 3.849965 4.079146 3.596661 2.630936 2.182674 3.433560 4.395781 2.871510 2.897596 2.739036 5.321069 4.672841 4.191686 0.000000 3.116353 2.115099 1.115655 3.611081 4.446550 4.385089 3.468958 2.187401 2.874700 3.484250 4.031792 2.621507 2.837399 4.804015 5.752780 4.045478 1.795213 0.000000 3.019777 4.016521 4.549567 2.225764 1.102604 2.113695 3.347826 3.932570 3.388186 4.228347 4.352704 5.290686 5.183154 2.665292 2.659668 3.234935 5.064678 5.465450 0.000000 4.956403 4.248266 2.763025 4.706636 4.887934 4.170414 2.829307 2.214721 3.499607 3.895460 2.640533 1.113381 5.237965 6.010404 5.190611 6.045834 2.706840 2.846980 5.974252 0.000000 4.584306 4.094397 2.817544 4.204478 4.870064 4.612863 3.506902 2.213442 2.759009 2.687142 3.869669 1.113747 5.204110 5.202419 5.919617 5.648220 3.368635 2.465726 5.943253 1.779171 0.000000 4.973197 4.733489 3.503804 4.194074 4.341534 3.797036 2.755572 2.206976 2.830160 2.862125 2.921295 1.114119 6.039967 5.228122 4.847999 6.056600 3.873079 3.696338 5.353121 1.800457 1.798580 0.000000 3.212206 2.161721 2.822583 4.535634 5.371064 5.594595 5.130298 4.295855 4.653255 5.428451 5.751079 5.188339 1.113538 5.496249 6.785264 3.474165 3.040439 2.650148 6.092384 5.308501 5.102285 6.230994 0.000000 3.224102 2.161450 2.843031 4.537301 4.860729 4.827495 4.496170 4.217216 4.878199 5.917685 4.943368 5.303268 1.113512 5.738354 5.721260 3.473120 2.568491 3.279535 5.499349 5.259817 5.586008 6.270155 1.807289 0.000000 2.649803 2.193275 3.526886 4.158020 4.793681 5.240902 5.220518 4.750866 4.850252 5.774208 5.984958 6.008535 1.112625 4.951695 6.259325 2.382276 3.787298 3.826403 5.231399 6.264519 6.129679 6.916904 1.797299 1.796286 0.000000 2.795004 3.873222 4.519226 2.199732 3.490401 4.659852 4.996588 4.228944 2.819096 2.811231 6.197484 5.253472 4.965122 1.114105 5.953741 2.917162 5.570899 4.709958 3.746976 6.239199 5.168599 5.526001 5.305066 5.892850 4.937955 0.000000 2.788989 4.124213 5.020487 2.205372 2.804034 4.145956 4.936763 4.702556 3.508566 3.917312 6.131451 5.998714 5.147024 1.113841 5.124424 2.547614 5.892092 5.550599 2.541285 6.894870 6.216454 6.204921 5.804002 5.898545 4.919755 1.793546 0.000000 3.488701 4.630034 5.015853 2.201912 2.797477 3.939460 4.547324 4.216599 2.808326 2.785947 5.704529 5.191782 5.949749 1.114029 5.003728 3.772859 5.957231 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188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7129419 0.6050956 0.5680604 -19.21041 -19.19259 -10.32471 -10.30765 -10.26515 -10.26230 -10.25615 -10.24872 -10.24704 -10.23854 -10.23759 -10.23129 -10.23125 -10.23055 -10.22490 -1.06870 -1.05927 -0.89796 -0.83715 -0.81467 -0.78743 -0.70742 -0.69988 -0.69325 -0.67533 -0.65810 -0.59659 -0.57723 -0.54647 -0.52179 -0.49432 -0.48262 -0.47864 -0.46384 -0.44292 -0.43551 -0.43351 -0.42377 -0.41921 -0.40619 -0.40069 -0.39778 -0.39545 -0.38820 -0.38368 -0.37510 -0.37103 -0.36740 -0.35991 -0.35040 -0.33261 -0.29269 -0.26753 -0.25686 -0.24593 -0.06176 -0.01305 0.02176 0.07534 0.08055 0.09024 0.09958 0.10412 0.11757 0.12118 0.13123 0.13730 0.15007 0.15116 0.15237 0.15798 0.16958 0.17170 0.17866 0.18663 0.19016 0.21843 0.22734 0.23223 0.24310 0.25411 0.25989 0.27752 0.28007 0.29431 0.31485 0.32598 0.36555 0.38296 0.40307 0.41651 0.41905 0.43555 0.44653 0.45787 0.46544 0.47397 0.48321 0.49327 0.50096 0.50894 0.52136 0.54204 0.55775 0.56662 0.58230 0.60242 0.61239 0.61622 0.62697 0.63773 0.63873 0.64353 0.64954 0.65381 0.66092 0.66797 0.67239 0.67510 0.68217 0.68592 0.68716 0.69200 0.69644 0.70221 0.70362 0.70640 0.70953 0.71373 0.72498 0.72590 0.73202 0.73412 0.74297 0.74684 0.76210 0.77698 0.77930 0.78793 0.79775 0.81948 0.85053 0.85522 0.87902 0.88918 0.89880 0.93043 0.94896 0.96188 0.98520 0.99890 1.02728 1.06489 1.07277 1.09038 1.10074 1.15254 1.16078 1.18236 1.20245 1.22126 1.23418 1.24937 1.26367 1.30002 1.31045 1.33585 1.37270 1.39349 1.41010 1.43132 1.47865 1.48542 1.50854 1.51387 1.52495 1.53293 1.54522 1.54634 1.54993 1.56029 1.56704 1.58675 1.60126 1.62436 1.64491 1.67517 1.68964 1.69554 1.71300 1.73352 1.74655 1.75254 1.77318 1.77691 1.78852 1.79847 1.80495 1.81525 1.81740 1.82172 1.82773 1.82915 1.84492 1.85369 1.86249 1.87057 1.87694 1.88902 1.90036 1.91321 1.92220 1.92506 1.94555 1.95763 1.96608 1.97612 1.99240 1.99807 2.02593 2.03286 2.04872 2.05756 2.06335 2.09280 2.10709 2.12789 2.14385 2.15660 2.18143 2.20701 2.24041 2.25792 2.27328 2.28353 2.29289 2.30682 2.33601 2.34915 2.37102 2.38274 2.39332 2.41287 2.43144 2.43568 2.44862 2.45394 2.46055 2.50629 2.51699 2.55617 2.58232 2.58951 2.60812 2.61370 2.63168 2.64522 2.67678 2.69124 2.70089 2.71909 2.73243 2.75454 2.76392 2.80850 2.81423 2.83652 2.84570 2.86726 2.88763 2.90980 2.91894 2.93116 2.93359 2.94478 2.95844 2.97055 3.00291 3.03524 3.04742 3.07148 3.09913 3.16794 3.18526 3.25710 3.30955 3.42070 3.50524 3.65086 3.70125 1-A. 2.6334 1.4996 -3.3241 4.4981 -92.7780 -82.7987 -95.0058 -7.4561 -3.7283 -4.2001 -2.5839 7.3955 -4.8116 -7.4561 -3.7283 -4.2001 16.9174 6.5193 -22.1219 10.9222 14.6857 -2.3897 -7.3466 -7.8258 -3.9850 2.3913 -1499.7329 -1139.1544 -1031.5249 -39.3728 -10.1568 -6.3937 -8.0410 -10.2748 -9.4211 -445.2614 -387.8967 -345.7310 -9.3320 1.7465 -4.6895 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.340242 0.000000 2.483562 1.501668 0.000000 1.520390 2.521891 2.971017 0.000000 2.449626 3.264314 3.557467 1.511447 0.000000 3.232432 3.571895 3.414165 2.527728 1.346966 0.000000 3.426308 3.265956 2.506252 2.933731 2.447282 1.480551 0.000000 2.907001 2.591050 1.550952 2.532331 2.904195 2.604283 1.541868 0.000000 2.453663 2.799559 2.467540 1.521879 2.435023 2.817751 2.496281 1.515427 0.000000 3.417126 3.802185 3.397749 2.405637 3.393755 3.831639 3.478938 2.404374 1.206202 0.000000 4.519693 4.137913 3.162517 4.146042 3.547757 2.350299 1.214074 2.391029 3.599708 4.466869 0.000000 4.329640 3.864309 2.520781 3.881600 4.270068 3.800991 2.500792 1.519962 2.516463 2.785438 2.777310 0.000000 2.487040 1.495203 2.538169 3.910613 4.565440 4.824762 4.516731 3.938036 4.273892 5.207829 5.191995 5.046080 0.000000 2.514112 3.728171 4.342957 1.520763 2.504754 3.748144 4.345397 3.877711 2.516410 2.773768 5.555131 5.032038 4.949716 0.000000 4.544515 4.850135 4.698891 3.920194 2.506109 1.493855 2.528643 3.947443 4.283615 5.224374 2.789850 4.950152 5.926315 4.972277 0.000000 1.095576 2.116540 3.484351 2.230789 3.011156 3.972198 4.405012 3.999950 3.426004 4.272083 5.484955 5.421459 2.715365 2.683248 5.127410 0.000000 3.269501 2.148935 1.103841 3.836792 4.092450 3.639296 2.602090 2.180322 3.409608 4.373823 2.858499 2.895215 2.724891 5.289565 4.673160 4.180978 0.000000 3.130170 2.121891 1.105086 3.640368 4.483612 4.426364 3.418954 2.155413 2.888353 3.499037 3.974355 2.560068 2.831718 4.819241 5.746550 4.058354 1.756248 0.000000 3.055648 4.059902 4.573404 2.225568 1.096294 2.113967 3.448162 3.999082 3.393281 4.215528 4.455128 5.348562 5.218557 2.651239 2.730957 3.266918 5.079505 5.499591 0.000000 4.925644 4.224897 2.745920 4.684278 4.900121 4.199643 2.741275 2.158294 3.464782 3.869134 2.563733 1.098147 5.200520 5.960995 5.155164 6.011969 2.691936 2.778235 5.982942 0.000000 4.531598 4.033709 2.776703 4.192175 4.903137 4.666531 3.464468 2.161335 2.750402 2.692800 3.845509 1.098712 5.117905 5.160618 5.925025 5.579185 3.329057 2.377141 5.966450 1.789953 0.000000 4.962006 4.720675 3.490138 4.197803 4.410863 3.888225 2.749557 2.174337 2.804242 2.815835 2.944373 1.099594 6.006027 5.193595 4.896262 6.036224 3.865604 3.621094 5.419410 1.780403 1.778761 0.000000 3.227664 2.152358 2.791467 4.564322 5.406132 5.640595 5.119483 4.284700 4.658110 5.427032 5.729511 5.133962 1.103281 5.527555 6.816961 3.509026 2.995654 2.641943 6.135436 5.243601 4.998547 6.166827 0.000000 3.203504 2.148264 2.831094 4.527483 4.874011 4.878004 4.522412 4.235452 4.861000 5.892327 4.980067 5.297132 1.103606 5.717216 5.772479 3.468927 2.571645 3.271811 5.519907 5.244817 5.523100 6.262099 1.767416 0.000000 2.627332 2.160656 3.487886 4.147306 4.814813 5.292994 5.253218 4.747927 4.817475 5.720129 6.023190 5.963585 1.099225 4.935330 6.340819 2.386151 3.763610 3.801648 5.268073 6.211126 6.016975 6.867210 1.786499 1.786406 0.000000 2.773456 3.846281 4.477595 2.168425 3.461990 4.624851 4.975532 4.187282 2.776737 2.743663 6.176050 5.190442 4.948361 1.099151 5.945248 2.883209 5.518779 4.711653 3.720167 6.158248 5.084219 5.436664 5.334334 5.858768 4.905607 0.000000 2.762135 4.094565 4.975362 2.161403 2.761149 4.104984 4.949698 4.686460 3.469865 3.862463 6.144975 5.965512 5.122586 1.100587 5.142175 2.513311 5.836587 5.541453 2.507502 6.827070 6.152782 6.164732 5.816067 5.852289 4.891340 1.784711 0.000000 3.474360 4.610926 4.982419 2.172515 2.765110 3.891686 4.542717 4.195331 2.778479 2.740978 5.701976 5.165879 5.928479 1.099541 4.991488 3.744918 5.908879 5.456119 2.815603 6.153144 5.341282 5.092569 6.492261 6.643015 5.990100 1.779640 1.785552 0.000000 5.375193 5.626610 5.233942 4.572881 3.243589 2.149291 2.800550 4.248940 4.649895 5.434094 2.769975 4.956537 6.776958 5.571216 1.101464 6.051594 5.184177 6.207595 3.521199 5.116300 5.988120 4.688823 7.590914 6.622437 7.280839 6.525761 5.864996 5.409954 0.000000 4.818038 5.355213 5.455874 4.153208 2.642415 2.151637 3.468649 4.752419 4.809185 5.704877 3.873138 5.857429 6.391957 4.943192 1.098681 5.200647 5.525469 6.514389 2.400596 6.162122 6.773975 5.773958 7.356040 6.293581 6.635954 5.995739 4.907244 4.913896 1.788715 0.000000 4.835094 4.909577 4.751928 4.530709 3.218036 2.146506 2.814323 4.283686 4.890930 5.931593 2.769657 5.270738 5.768613 5.720961 1.101768 5.388997 4.483613 5.825870 3.484363 5.269064 6.269144 5.367091 6.674815 5.414358 6.214304 6.642935 5.838445 5.887783 1.763702 1.787995 0.000000 C13H16O2 C1 1 C1 1 C1 1 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7122121 0.6044610 0.5607757 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 1.03606460e+00 5.89970777e-01 -1.30781171e+00 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 6 6 6 6 6 6 6 6 6 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008753519 -0.001000583 -0.005412372 -0.008371660 0.001712297 -0.001957716 -0.010623840 0.000636362 0.002629268 0.005186205 0.010661977 0.012901279 -0.005380922 0.008233784 0.010550441 -0.014006327 -0.010336450 0.098515180 0.014342932 0.004543303 -0.079046459 0.016737381 0.011204840 -0.017220623 0.001991576 -0.002062153 -0.001976155 -0.008230366 -0.007622932 0.000940022 0.003159972 -0.010394675 -0.012925712 0.002800113 -0.001739305 -0.004826619 -0.000100113 -0.000032722 0.002329532 0.002335938 0.004196949 0.003391079 0.001171231 -0.003708014 0.000830017 0.004602256 -0.000277998 -0.001845966 0.002623664 0.006984065 0.001101785 0.003029722 -0.006859541 0.003231800 0.001408090 0.001158298 -0.004335155 -0.000055271 0.003647862 0.009738361 -0.001687780 -0.005940646 0.008330687 -0.008509497 0.001469143 -0.003012877 -0.000208797 -0.006080116 0.003894912 0.001355268 0.006906550 -0.001027733 0.007023427 -0.002214415 -0.004444348 0.002191980 -0.008925996 0.002522045 0.003766469 -0.002098377 -0.007695942 -0.007741298 -0.000233386 -0.004770053 -0.008787581 0.000582277 -0.001996267 0.000852678 0.003633340 -0.009228046 0.007878070 0.003956261 0.000815635 0.098515180 0.014545076 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -654.275607948019 -654.275608230845 -0.000000282826 -654.275608235935 -0.000000005090 -654.275608236024 -0.000000000089 -654.275608236324 -0.000000000300 -654.275608236333 -0.000000000010 -654.275608236 6 6.475566498401e+02 -3.611363194958e+03 1.263818558831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT5091.100S Tue Nov 1 21:04:11 2022 Mulliken charges: 1 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 C C C C C C C C C O O C C C C H H H H H H H H H H H H H H H H -0.024065 -0.187360 0.143687 -0.290592 0.009786 -0.073527 0.157913 -0.451004 0.197233 -0.220944 -0.244790 0.046529 -0.015979 0.022145 0.011122 0.037650 0.064261 0.077110 0.057442 0.052052 0.047696 0.045911 0.067722 0.066442 0.053923 0.056577 0.058230 0.053125 0.066733 0.048184 0.066787 -0.00000 -19.20750 -19.20114 -10.32161 -10.32027 -10.25992 -10.25920 -10.25566 -10.24658 -10.24656 -10.24555 -10.23594 -10.22729 -10.22725 -10.22446 -10.22080 -1.06995 -1.06171 -0.89204 -0.83541 -0.81476 -0.78890 -0.71023 -0.70342 -0.69621 -0.67410 -0.64906 -0.59121 -0.57793 -0.54784 -0.52213 -0.49293 -0.48438 -0.47904 -0.46145 -0.44531 -0.43487 -0.43458 -0.42646 -0.42076 -0.41003 -0.40421 -0.40126 -0.39825 -0.38936 -0.38457 -0.37532 -0.37497 -0.36924 -0.36427 -0.35361 -0.33536 -0.29001 -0.26655 -0.25650 -0.24623 -0.05453 -0.01021 0.02048 0.07202 0.07713 0.09258 0.10061 0.10488 0.12073 0.12247 0.13409 0.13948 0.15350 0.15441 0.15543 0.16047 0.17071 0.17476 0.18140 0.18928 0.19440 0.21441 0.22914 0.23342 0.24231 0.25460 0.26027 0.27990 0.28029 0.29449 0.31752 0.32913 0.36603 0.36757 0.39736 0.41020 0.42294 0.42925 0.44520 0.45968 0.46367 0.47346 0.48748 0.49220 0.50204 0.50689 0.52512 0.54369 0.55715 0.56634 0.58439 0.60232 0.61677 0.61962 0.63215 0.64175 0.64404 0.64835 0.65477 0.65995 0.66747 0.66760 0.67587 0.67832 0.68290 0.68375 0.68913 0.69244 0.70015 0.70290 0.70707 0.70854 0.71294 0.71775 0.72549 0.72966 0.73245 0.73856 0.74414 0.74865 0.76284 0.77293 0.77810 0.78524 0.80102 0.81528 0.84311 0.85522 0.87911 0.88665 0.89544 0.92467 0.94492 0.95594 0.98535 0.99615 1.03541 1.06270 1.07109 1.08809 1.09436 1.14753 1.16033 1.17639 1.19465 1.22262 1.23336 1.25328 1.25782 1.30741 1.31491 1.33933 1.37453 1.40427 1.41104 1.44127 1.48121 1.48949 1.51421 1.51808 1.52692 1.53393 1.54937 1.55317 1.55692 1.56542 1.56881 1.59018 1.60164 1.63014 1.64518 1.68012 1.69251 1.70059 1.72543 1.73145 1.74476 1.75353 1.76801 1.78379 1.79276 1.79327 1.81051 1.81605 1.82337 1.82374 1.83471 1.84013 1.84989 1.85152 1.86796 1.86966 1.87815 1.89760 1.90327 1.91326 1.92062 1.93159 1.95566 1.96774 1.96969 1.97716 1.99031 2.00095 2.03075 2.03543 2.06697 2.06947 2.07516 2.10770 2.11680 2.12972 2.15394 2.16437 2.18822 2.20512 2.24119 2.25176 2.26970 2.28772 2.30481 2.31592 2.33040 2.36276 2.37656 2.38997 2.40063 2.41463 2.42425 2.44354 2.44458 2.45767 2.48435 2.53102 2.54381 2.57126 2.60087 2.60472 2.61021 2.62288 2.64592 2.66126 2.68220 2.70449 2.71469 2.73160 2.74153 2.75173 2.77530 2.81378 2.82322 2.84140 2.86431 2.87132 2.89996 2.91751 2.92388 2.94558 2.95631 2.95906 2.97064 2.98912 3.02046 3.04701 3.05547 3.07544 3.12171 3.17098 3.17563 3.25672 3.29528 3.41853 3.45827 3.65339 3.67758 1-A. Mulliken charges: 1 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 C C C C C C C C C O O C C C C H H H H H H H H H H H H H H H H -0.028369 -0.174115 0.138446 -0.296915 0.003686 -0.111243 0.179655 -0.433884 0.182355 -0.219881 -0.237745 0.069631 0.005210 0.046665 0.026459 0.032232 0.058593 0.070775 0.050106 0.050884 0.045601 0.042846 0.061144 0.062884 0.050134 0.049423 0.054013 0.047462 0.062806 0.047446 0.063698 -0.00000 9.35741486e-01 4.82330210e-01 -1.26132792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3784 1.2260 -3.2060 4.1759 -91.7335 -83.0885 -95.1295 -7.2771 -3.6172 -3.8822 -1.7497 6.8954 -5.1457 -7.2771 -3.6172 -3.8822 13.4161 5.4625 -20.7266 11.7914 13.5439 -3.0931 -6.9885 -8.3262 -3.9762 2.9959 -1504.7044 -1151.1772 -1014.3313 -36.0719 -9.3037 -9.9216 -7.1315 -9.4034 -6.0197 -451.3377 -386.3222 -345.3130 -9.3848 0.1531 -4.4380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -654.2756082 8.614E-9 2.198E-6 0.1328011,-7.0356611,6.90286,-2.2338333,2.4156861,-2.5943317 C01 [X(C13H16O2)] -1.4817412 0.1528593 0.6930223 -0.000002374 0.000003647 0.000001164 0.000002369 -0.000001571 0.000000073 -0.000000896 -0.000001579 -0.000006143 0.000004310 -0.000000298 -0.000003025 -0.000000406 -0.000000905 0.000002266 -0.000003657 0.000001423 0.000004933 0.000001961 -0.000002491 -0.000007180 0.000001478 -0.000002133 0.000005587 -0.000001094 0.000004897 0.000002283 -0.000002206 -0.000001732 0.000001027 0.000001415 0.000001350 0.000001656 0.000002234 -0.000000821 0.000002340 -0.000001005 -0.000003243 -0.000003753 -0.000001152 0.000000882 -0.000000364 -0.000002880 -0.000001200 -0.000002582 -0.000000846 -0.000000842 -0.000002837 0.000001686 0.000000276 0.000001669 0.000001770 -0.000001498 0.000001216 -0.000001867 0.000001560 -0.000001072 0.000002732 0.000000661 -0.000000126 0.000001104 -0.000001825 0.000001105 0.000000457 -0.000000107 0.000000853 0.000001475 0.000001940 -0.000000649 0.000001364 0.000001641 -0.000002632 0.000000487 -0.000000829 -0.000002558 -0.000001265 -0.000000547 0.000000270 -0.000001243 0.000000626 -0.000000754 -0.000002398 0.000000521 0.000001019 -0.000000198 0.000001381 0.000004090 -0.000001292 -0.000000454 0.000000592 -0.000000062 0.000001272 0.000001532 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-10-15 KEVINKWY Title Card Required ES64L-G16RevC.01 87 C1[X(C13H16O2)] RPBE1PBE def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/def2SVP Freq 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "1.chk" 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 3 13 8 17 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.3402 1.5204 1.0956 1.5017 1.4952 1.551 1.1038 1.1051 1.5114 1.5219 1.5208 1.347 1.0963 1.4806 1.4939 1.5419 1.2141 1.5154 1.52 1.2062 1.0981 1.0987 1.0996 1.1033 1.1036 1.0992 1.0992 1.1006 1.0995 1.1015 1.0987 1.1018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 4 1 1 3 2 2 2 8 8 17 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 16 3 13 13 8 17 18 17 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 123.5463 120.3355 116.0796 121.7284 122.501 115.7606 116.1525 110.1948 108.0107 109.2681 107.296 105.3234 107.7953 107.5153 111.5218 106.7878 111.3896 111.5932 124.2334 116.2709 119.464 119.8109 123.7304 116.4518 118.992 121.1179 119.8895 108.2589 107.1585 110.3373 109.4688 109.5222 112.0007 112.97 123.307 123.7218 110.0048 110.2113 111.1918 109.1309 108.2125 108.0261 110.9524 110.6056 111.8708 106.4254 108.4111 108.3794 110.6911 110.0501 110.9931 108.4519 108.0763 108.4987 110.9122 111.2711 110.6709 108.7798 106.357 108.6934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 16 16 2 2 2 16 16 16 1 1 1 13 13 13 1 1 1 3 3 3 2 2 2 17 17 17 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 13 3 13 5 9 14 5 9 14 8 17 18 8 17 18 23 24 25 23 24 25 7 9 12 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 22 -3.2147 177.981 179.1364 0.3321 -88.6188 26.1771 148.812 89.122 -156.0821 -33.4472 8.4424 133.3545 -112.0837 -172.6773 -47.7652 66.7966 122.9596 -119.1714 1.753 -55.9112 61.9578 -177.1178 81.8088 -36.1722 -158.3518 -43.5753 -161.5564 76.2641 -157.2822 84.7367 -37.4429 83.5682 -94.3664 -31.7084 150.357 -153.7814 28.2841 -56.9324 122.6982 58.5321 -121.8373 -179.5232 0.1074 -60.0698 59.798 179.9178 179.447 -60.6853 59.4346 60.1962 -179.936 -59.8162 1.6596 -177.343 179.5323 0.5298 3.6648 -176.6045 -177.2617 2.4689 -123.2617 -2.0244 118.9382 57.705 178.9423 -60.0951 -94.1019 22.3935 145.5487 86.164 -157.3405 -34.1853 62.4399 -117.1889 -54.7499 125.6213 -176.4253 3.9459 -58.5215 61.8555 -178.3818 60.5525 -179.0705 -59.3078 -177.8027 -57.4258 62.337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00119 0.00174 0.00231 0.00265 0.00271 0.00573 0.00601 0.00848 0.01172 0.01665 0.01740 0.01795 0.02477 0.03487 0.03869 0.03934 0.04058 0.04180 0.04201 0.04312 0.04331 0.04361 0.04405 0.05320 0.05331 0.05357 0.05521 0.06303 0.06598 0.07633 0.07940 0.08099 0.09793 0.11243 0.11386 0.11858 0.11933 0.12030 0.12072 0.13109 0.13295 0.13564 0.14011 0.14065 0.14280 0.14670 0.14719 0.15308 0.16423 0.17687 0.18274 0.18685 0.19182 0.20171 0.21031 0.22632 0.25066 0.26972 0.28145 0.29317 0.30215 0.31126 0.32126 0.33049 0.33192 0.33595 0.33808 0.33854 0.33879 0.34308 0.34617 0.34717 0.34750 0.34873 0.34890 0.35031 0.35071 0.35110 0.35150 0.35246 0.35536 0.35763 0.35824 0.54911 0.58153 0.87062 0.90964 Angle between quadratic step and forces= 67.61 degrees. 1 2 0.00029222 0.00000007 0.00000006 0.00000001 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 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 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 2.53269 2.87312 2.07034 2.83774 2.82552 2.93088 2.08596 2.08831 2.85622 2.87594 2.87383 2.54540 2.07170 2.79784 2.82298 2.91371 2.29427 2.86374 2.87231 2.27939 2.07520 2.07626 2.07793 2.08490 2.08551 2.07723 2.07709 2.07981 2.07783 2.08147 2.07621 2.08204 2.15629 2.10025 2.02597 2.12456 2.13805 2.02040 2.02724 1.92326 1.88514 1.90709 1.87267 1.83824 1.88138 1.87650 1.94642 1.86380 1.94412 1.94767 2.16828 2.02931 2.08504 2.09109 2.15950 2.03247 2.07680 2.11391 2.09247 1.88948 1.87027 1.92575 1.91059 1.91152 1.95478 1.97170 2.15211 2.15935 1.91995 1.92355 1.94066 1.90469 1.88866 1.88541 1.93648 1.93043 1.95251 1.85747 1.89213 1.89158 1.93192 1.92074 1.93720 1.89284 1.88629 1.89366 1.93578 1.94205 1.93157 1.89857 1.85628 1.89706 -0.05611 3.10635 3.12652 0.00580 -1.54669 0.45688 2.59726 1.55547 -2.72415 -0.58376 0.14735 2.32747 -1.95623 -3.01379 -0.83366 1.16582 2.14605 -2.07993 0.03059 -0.97583 1.08137 -3.09129 1.42783 -0.63132 -2.76376 -0.76053 -2.81969 1.33106 -2.74509 1.47893 -0.65350 1.45854 -1.64700 -0.55342 2.62423 -2.68399 0.49365 -0.99366 2.14149 1.02158 -2.12646 -3.13327 0.00187 -1.04842 1.04367 3.14016 3.13194 -1.05916 1.03733 1.05062 -3.14048 -1.04399 0.02896 -3.09522 3.13343 0.00925 0.06396 -3.08233 -3.09380 0.04309 -2.15132 -0.03533 2.07586 1.00714 3.12313 -1.04886 -1.64239 0.39084 2.54030 1.50385 -2.74611 -0.59665 1.08978 -2.04533 -0.95557 2.19250 -3.07920 0.06887 -1.02139 1.07958 -3.11335 1.05684 -3.12537 -1.03512 -3.10324 -1.00227 1.08799 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 -0.00000 -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 -0.00000 -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 -0.00000 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 -0.00000 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 0.00000 -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 -0.00000 -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 -0.00000 -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 -0.00000 -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 0.00000 -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 0.00000 -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 0.00000 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 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00005 -0.00001 0.00007 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00010 0.00001 0.00009 0.00016 0.00021 0.00018 0.00016 0.00021 0.00018 -0.00030 -0.00027 -0.00029 -0.00038 -0.00035 -0.00036 -0.00071 -0.00068 -0.00065 -0.00063 -0.00061 -0.00057 0.00033 0.00032 0.00033 0.00032 0.00031 0.00032 0.00032 0.00032 0.00032 0.00018 0.00018 0.00021 0.00021 0.00016 0.00016 -0.00018 -0.00019 -0.00019 -0.00020 -0.00014 -0.00015 0.00001 0.00001 0.00001 0.00005 0.00004 0.00004 -0.00005 -0.00005 -0.00006 0.00004 -0.00008 0.00004 -0.00008 -0.00037 -0.00033 -0.00025 -0.00022 0.00051 0.00046 0.00048 0.00039 0.00034 0.00036 0.00035 0.00037 0.00036 0.00032 0.00034 0.00033 -0.00008 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 0.00006 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 -0.00005 -0.00001 0.00007 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00010 0.00001 0.00009 0.00016 0.00021 0.00018 0.00016 0.00021 0.00018 -0.00030 -0.00027 -0.00029 -0.00038 -0.00035 -0.00036 -0.00071 -0.00068 -0.00065 -0.00063 -0.00061 -0.00057 0.00033 0.00032 0.00033 0.00032 0.00031 0.00032 0.00032 0.00032 0.00032 0.00018 0.00018 0.00021 0.00021 0.00016 0.00016 -0.00018 -0.00019 -0.00019 -0.00020 -0.00014 -0.00015 0.00001 0.00001 0.00001 0.00005 0.00004 0.00004 -0.00005 -0.00005 -0.00006 0.00004 -0.00008 0.00004 -0.00008 -0.00037 -0.00033 -0.00025 -0.00022 0.00051 0.00046 0.00048 0.00039 0.00034 0.00036 0.00035 0.00037 0.00036 0.00032 0.00034 0.00033 -0.00008 -0.00007 -0.00009 -0.00008 -0.00009 -0.00008 0.00006 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00003 0.00004 2.53269 2.87313 2.07033 2.83774 2.82553 2.93091 2.08595 2.08830 2.85621 2.87592 2.87383 2.54540 2.07169 2.79785 2.82298 2.91370 2.29427 2.86376 2.87231 2.27939 2.07520 2.07626 2.07793 2.08490 2.08550 2.07723 2.07709 2.07981 2.07783 2.08147 2.07621 2.08203 2.15626 2.10025 2.02600 2.12458 2.13803 2.02039 2.02728 1.92324 1.88513 1.90711 1.87265 1.83824 1.88136 1.87645 1.94642 1.86387 1.94411 1.94767 2.16831 2.02928 2.08504 2.09110 2.15950 2.03246 2.07678 2.11391 2.09248 1.88948 1.87029 1.92573 1.91058 1.91153 1.95477 1.97171 2.15211 2.15935 1.91997 1.92354 1.94067 1.90467 1.88866 1.88542 1.93646 1.93047 1.95250 1.85749 1.89211 1.89159 1.93192 1.92074 1.93720 1.89284 1.88629 1.89365 1.93578 1.94205 1.93159 1.89853 1.85630 1.89707 -0.05609 3.10645 3.12653 0.00589 -1.54653 0.45708 2.59744 1.55563 -2.72394 -0.58358 0.14705 2.32721 -1.95652 -3.01416 -0.83401 1.16546 2.14535 -2.08062 0.02995 -0.97646 1.08076 -3.09186 1.42816 -0.63100 -2.76343 -0.76022 -2.81938 1.33138 -2.74477 1.47925 -0.65318 1.45872 -1.64682 -0.55320 2.62444 -2.68383 0.49381 -0.99383 2.14130 1.02139 -2.12666 -3.13341 0.00172 -1.04840 1.04368 3.14016 3.13199 -1.05911 1.03737 1.05057 -3.14053 -1.04405 0.02901 -3.09530 3.13347 0.00917 0.06360 -3.08266 -3.09405 0.04287 -2.15081 -0.03488 2.07634 1.00753 3.12347 -1.04850 -1.64204 0.39121 2.54067 1.50416 -2.74577 -0.59632 1.08970 -2.04540 -0.95566 2.19242 -3.07930 0.06879 -1.02133 1.07962 -3.11330 1.05690 -3.12533 -1.03507 -3.10320 -1.00224 1.08802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001397 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.070735e-09 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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 2 4 16 3 13 8 17 18 5 9 14 6 19 7 15 8 11 9 12 10 20 21 22 23 24 25 26 27 28 29 30 31 1.3402 1.5204 1.0956 1.5017 1.4952 1.551 1.1038 1.1051 1.5114 1.5219 1.5208 1.347 1.0963 1.4806 1.4939 1.5419 1.2141 1.5154 1.52 1.2062 1.0981 1.0987 1.0996 1.1033 1.1036 1.0992 1.0992 1.1006 1.0995 1.1015 1.0987 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 2 8 8 17 1 1 1 5 5 9 4 4 6 5 5 7 6 6 8 3 3 3 7 7 9 4 4 8 8 8 8 20 20 21 2 2 2 23 23 24 4 4 4 26 26 27 6 6 6 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 16 3 13 13 8 17 18 17 18 18 5 9 14 9 14 14 6 19 19 7 15 15 8 11 11 7 9 12 9 12 12 8 10 10 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 123.5463 120.3355 116.0796 121.7284 122.501 115.7606 116.1525 110.1948 108.0107 109.2681 107.296 105.3234 107.7953 107.5153 111.5218 106.7878 111.3896 111.5932 124.2334 116.2709 119.464 119.8109 123.7304 116.4518 118.992 121.1179 119.8895 108.2589 107.1585 110.3373 109.4688 109.5222 112.0007 112.97 123.307 123.7218 110.0048 110.2113 111.1918 109.1309 108.2125 108.0261 110.9524 110.6056 111.8708 106.4254 108.4111 108.3794 110.6911 110.0501 110.9931 108.4519 108.0763 108.4987 110.9122 111.2711 110.6709 108.7798 106.357 108.6934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 16 16 2 2 2 16 16 16 1 1 1 13 13 13 1 1 1 3 3 3 2 2 2 17 17 17 18 18 18 1 1 9 9 14 14 1 1 5 5 14 14 1 1 1 5 5 5 9 9 9 4 4 19 19 5 5 15 15 5 5 5 7 7 7 6 6 6 11 11 11 3 3 7 7 12 12 3 3 3 7 7 7 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 2 4 4 4 4 4 4 3 3 3 3 3 3 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 7 7 7 7 15 15 15 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 13 3 13 5 9 14 5 9 14 8 17 18 8 17 18 23 24 25 23 24 25 7 9 12 7 9 12 7 9 12 6 19 6 19 6 19 8 10 8 10 8 10 26 27 28 26 27 28 26 27 28 7 15 7 15 8 11 8 11 29 30 31 29 30 31 3 9 12 3 9 12 4 10 4 10 4 10 20 21 22 20 21 22 20 21 -3.2147 177.981 179.1364 0.3321 -88.6188 26.1771 148.812 89.122 -156.0821 -33.4472 8.4424 133.3545 -112.0837 -172.6773 -47.7652 66.7966 122.9596 -119.1714 1.753 -55.9112 61.9578 -177.1178 81.8088 -36.1722 -158.3518 -43.5753 -161.5564 76.2641 -157.2822 84.7367 -37.4429 83.5682 -94.3664 -31.7084 150.357 -153.7814 28.2841 -56.9324 122.6982 58.5321 -121.8373 -179.5232 0.1074 -60.0698 59.798 179.9178 179.447 -60.6853 59.4346 60.1962 -179.936 -59.8162 1.6596 -177.343 179.5323 0.5298 3.6648 -176.6045 -177.2617 2.4689 -123.2617 -2.0244 118.9382 57.705 178.9423 -60.0951 -94.1019 22.3935 145.5487 86.164 -157.3405 -34.1853 62.4399 -117.1889 -54.7499 125.6213 -176.4253 3.9459 -58.5215 61.8555 -178.3818 60.5525 -179.0705 -59.3078 -177.8027 -57.4258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 55 55 1045.7541168116 31 31 31 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0349602067 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.340242 0.000000 2.483562 1.501668 0.000000 1.520390 2.521891 2.971017 0.000000 2.449626 3.264314 3.557467 1.511447 0.000000 3.232432 3.571895 3.414165 2.527728 1.346966 0.000000 3.426308 3.265956 2.506252 2.933731 2.447282 1.480551 0.000000 2.907001 2.591050 1.550952 2.532331 2.904195 2.604283 1.541868 0.000000 2.453663 2.799559 2.467540 1.521879 2.435023 2.817751 2.496281 1.515427 0.000000 3.417126 3.802185 3.397749 2.405637 3.393755 3.831639 3.478938 2.404374 1.206202 0.000000 4.519693 4.137913 3.162517 4.146042 3.547757 2.350299 1.214074 2.391029 3.599708 4.466869 0.000000 4.329640 3.864309 2.520781 3.881600 4.270068 3.800991 2.500792 1.519962 2.516463 2.785438 2.777310 0.000000 2.487040 1.495203 2.538169 3.910613 4.565440 4.824762 4.516731 3.938036 4.273892 5.207829 5.191995 5.046080 0.000000 2.514112 3.728171 4.342957 1.520763 2.504754 3.748144 4.345397 3.877711 2.516410 2.773768 5.555131 5.032038 4.949716 0.000000 4.544515 4.850135 4.698891 3.920194 2.506109 1.493855 2.528643 3.947443 4.283615 5.224374 2.789850 4.950152 5.926315 4.972277 0.000000 1.095576 2.116540 3.484351 2.230789 3.011156 3.972198 4.405012 3.999950 3.426004 4.272083 5.484955 5.421459 2.715365 2.683248 5.127410 0.000000 3.269501 2.148935 1.103841 3.836792 4.092450 3.639296 2.602090 2.180322 3.409608 4.373823 2.858499 2.895215 2.724891 5.289565 4.673160 4.180978 0.000000 3.130170 2.121891 1.105086 3.640368 4.483612 4.426364 3.418954 2.155413 2.888353 3.499037 3.974355 2.560068 2.831718 4.819241 5.746550 4.058354 1.756248 0.000000 3.055648 4.059902 4.573404 2.225568 1.096294 2.113967 3.448162 3.999082 3.393281 4.215528 4.455128 5.348562 5.218557 2.651239 2.730957 3.266918 5.079505 5.499591 0.000000 4.925644 4.224897 2.745920 4.684278 4.900121 4.199643 2.741275 2.158294 3.464782 3.869134 2.563733 1.098147 5.200520 5.960995 5.155164 6.011969 2.691936 2.778235 5.982942 0.000000 4.531598 4.033709 2.776703 4.192175 4.903137 4.666531 3.464468 2.161335 2.750402 2.692800 3.845509 1.098712 5.117905 5.160618 5.925025 5.579185 3.329057 2.377141 5.966450 1.789953 0.000000 4.962006 4.720675 3.490138 4.197803 4.410863 3.888225 2.749557 2.174337 2.804242 2.815835 2.944373 1.099594 6.006027 5.193595 4.896262 6.036224 3.865604 3.621094 5.419410 1.780403 1.778761 0.000000 3.227664 2.152358 2.791467 4.564322 5.406132 5.640595 5.119483 4.284700 4.658110 5.427032 5.729511 5.133962 1.103281 5.527555 6.816961 3.509026 2.995654 2.641943 6.135436 5.243601 4.998547 6.166827 0.000000 3.203504 2.148264 2.831094 4.527483 4.874011 4.878004 4.522412 4.235452 4.861000 5.892327 4.980067 5.297132 1.103606 5.717216 5.772479 3.468927 2.571645 3.271811 5.519907 5.244817 5.523100 6.262099 1.767416 0.000000 2.627332 2.160656 3.487886 4.147306 4.814813 5.292994 5.253218 4.747927 4.817475 5.720129 6.023190 5.963585 1.099225 4.935330 6.340819 2.386151 3.763610 3.801648 5.268073 6.211126 6.016975 6.867210 1.786499 1.786406 0.000000 2.773456 3.846281 4.477595 2.168425 3.461990 4.624851 4.975532 4.187282 2.776737 2.743663 6.176050 5.190442 4.948361 1.099151 5.945248 2.883209 5.518779 4.711653 3.720167 6.158248 5.084219 5.436664 5.334334 5.858768 4.905607 0.000000 2.762135 4.094565 4.975362 2.161403 2.761149 4.104984 4.949698 4.686460 3.469865 3.862463 6.144975 5.965512 5.122586 1.100587 5.142175 2.513311 5.836587 5.541453 2.507502 6.827070 6.152782 6.164732 5.816067 5.852289 4.891340 1.784711 0.000000 3.474360 4.610926 4.982419 2.172515 2.765110 3.891686 4.542717 4.195331 2.778479 2.740978 5.701976 5.165879 5.928479 1.099541 4.991488 3.744918 5.908879 5.456119 2.815603 6.153144 5.341282 5.092569 6.492261 6.643015 5.990100 1.779640 1.785552 0.000000 5.375193 5.626610 5.233942 4.572881 3.243589 2.149291 2.800550 4.248940 4.649895 5.434094 2.769975 4.956537 6.776958 5.571216 1.101464 6.051594 5.184177 6.207595 3.521199 5.116300 5.988120 4.688823 7.590914 6.622437 7.280839 6.525761 5.864996 5.409954 0.000000 4.818038 5.355213 5.455874 4.153208 2.642415 2.151637 3.468649 4.752419 4.809185 5.704877 3.873138 5.857429 6.391957 4.943192 1.098681 5.200647 5.525469 6.514389 2.400596 6.162122 6.773975 5.773958 7.356040 6.293581 6.635954 5.995739 4.907244 4.913896 1.788715 0.000000 4.835094 4.909577 4.751928 4.530709 3.218036 2.146506 2.814323 4.283686 4.890930 5.931593 2.769657 5.270738 5.768613 5.720961 1.101768 5.388997 4.483613 5.825870 3.484363 5.269064 6.269144 5.367091 6.674815 5.414358 6.214304 6.642935 5.838445 5.887783 1.763702 1.787995 0.000000 C13H16O2 C1 1 C1 1 C1 1 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 0 188.13789999999995 AuxInfo=1/0/N:13,15,14,12,1,3,5,2,6,7,9,4,8,11,10/CRV:5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:31C3C3CCC3C3C3CC3O1O1CCCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s4;s5;s6;s3s7;s4s8;s9;s7;s8;s2;s4;s6;s1;s3;s3;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7122121 0.6044610 0.5607757 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -654.275608236340 -654.275608236 1 6.475566470650e+02 -3.611363186468e+03 1.263818553116e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294772268 LenY= 4294678802 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438601. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.30D+02 5.18D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 1.94D+01 8.59D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 2.43D-01 5.56D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 7.96D-04 2.36D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 2.10D-06 1.13D-04. 68 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 2.53D-09 4.06D-06. 24 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 2.63D-12 1.23D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 2.82D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 560 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.751 12.409 199.563 2.495 -0.230 157.118 201.231 27.699 225.669 8.607 6.933 179.124 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3177.500S Tue Nov 1 21:07:32 2022 -19.20750 -19.20114 -10.32161 -10.32027 -10.25992 -10.25920 -10.25566 -10.24658 -10.24656 -10.24555 -10.23594 -10.22729 -10.22725 -10.22446 -10.22080 -1.06995 -1.06171 -0.89204 -0.83541 -0.81476 -0.78890 -0.71023 -0.70342 -0.69621 -0.67410 -0.64906 -0.59121 -0.57793 -0.54784 -0.52213 -0.49293 -0.48438 -0.47904 -0.46145 -0.44531 -0.43487 -0.43458 -0.42646 -0.42076 -0.41003 -0.40421 -0.40126 -0.39825 -0.38936 -0.38457 -0.37532 -0.37497 -0.36924 -0.36427 -0.35361 -0.33536 -0.29001 -0.26655 -0.25650 -0.24623 -0.05453 -0.01021 0.02048 0.07202 0.07713 0.09258 0.10061 0.10488 0.12073 0.12247 0.13409 0.13948 0.15350 0.15441 0.15543 0.16047 0.17071 0.17476 0.18140 0.18928 0.19440 0.21441 0.22914 0.23342 0.24231 0.25460 0.26027 0.27990 0.28029 0.29449 0.31752 0.32913 0.36603 0.36757 0.39736 0.41020 0.42294 0.42925 0.44520 0.45968 0.46367 0.47346 0.48748 0.49220 0.50204 0.50689 0.52512 0.54369 0.55715 0.56634 0.58439 0.60232 0.61677 0.61962 0.63215 0.64175 0.64404 0.64835 0.65477 0.65995 0.66747 0.66760 0.67587 0.67832 0.68290 0.68375 0.68913 0.69244 0.70015 0.70290 0.70707 0.70854 0.71294 0.71775 0.72549 0.72966 0.73245 0.73856 0.74414 0.74865 0.76284 0.77293 0.77810 0.78524 0.80102 0.81528 0.84311 0.85522 0.87911 0.88665 0.89544 0.92467 0.94492 0.95594 0.98535 0.99615 1.03541 1.06270 1.07109 1.08809 1.09436 1.14753 1.16033 1.17639 1.19465 1.22262 1.23336 1.25328 1.25782 1.30741 1.31491 1.33933 1.37453 1.40427 1.41104 1.44127 1.48121 1.48949 1.51421 1.51808 1.52692 1.53393 1.54937 1.55317 1.55692 1.56542 1.56881 1.59018 1.60164 1.63014 1.64518 1.68012 1.69251 1.70059 1.72543 1.73145 1.74476 1.75353 1.76801 1.78379 1.79276 1.79327 1.81051 1.81605 1.82337 1.82374 1.83471 1.84013 1.84989 1.85152 1.86796 1.86966 1.87815 1.89760 1.90327 1.91326 1.92062 1.93159 1.95566 1.96774 1.96969 1.97716 1.99031 2.00095 2.03075 2.03543 2.06697 2.06947 2.07516 2.10770 2.11679 2.12972 2.15394 2.16437 2.18822 2.20512 2.24119 2.25176 2.26970 2.28772 2.30481 2.31592 2.33040 2.36276 2.37656 2.38997 2.40063 2.41463 2.42425 2.44354 2.44458 2.45767 2.48435 2.53102 2.54381 2.57126 2.60087 2.60472 2.61021 2.62288 2.64592 2.66126 2.68220 2.70449 2.71469 2.73160 2.74153 2.75173 2.77530 2.81378 2.82322 2.84140 2.86431 2.87132 2.89995 2.91751 2.92388 2.94558 2.95631 2.95906 2.97064 2.98912 3.02046 3.04701 3.05547 3.07544 3.12171 3.17098 3.17563 3.25672 3.29528 3.41853 3.45827 3.65339 3.67758 1-A. Mulliken charges: 1 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 C C C C C C C C C O O C C C C H H H H H H H H H H H H H H H H -0.028371 -0.174114 0.138446 -0.296916 0.003684 -0.111242 0.179654 -0.433885 0.182355 -0.219880 -0.237744 0.069632 0.005210 0.046665 0.026459 0.032232 0.058593 0.070775 0.050106 0.050884 0.045601 0.042845 0.061144 0.062884 0.050134 0.049423 0.054013 0.047462 0.062806 0.047446 0.063698 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C C C C C C C C O O C C C C 0.003861 -0.174114 0.267813 -0.296916 0.053790 -0.111242 0.179654 -0.433885 0.182355 -0.219880 -0.237744 0.208962 0.179373 0.197564 0.200409 0.00000 9.35738992e-01 4.82323924e-01 -1.26132784e+00 1.81751161e+02 1.24090117e+01 1.99563270e+02 2.49467081e+00 -2.30134482e-01 1.57117751e+02 -12.3073 -5.2396 0.0008 0.0010 0.0011 13.6967 45.5234 87.1365 102.2382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5042 87.1333 102.2298 150.4787 168.9475 204.1187 207.1579 235.8122 241.0059 257.0495 265.3649 273.5719 315.8617 330.6729 336.7538 356.9954 371.5223 392.9228 429.6860 446.1587 496.2781 527.7574 551.5803 562.7213 650.0219 716.6454 771.2515 804.3526 848.4117 856.9886 887.6953 896.7987 918.1459 937.7496 949.0057 971.0880 1006.2949 1027.5198 1030.5738 1043.4228 1048.4874 1054.6798 1134.1978 1155.0842 1177.8203 1188.7676 1214.1190 1226.1933 1251.4144 1265.1634 1276.3901 1364.1849 1367.8747 1380.7677 1383.9864 1388.3626 1402.1669 1412.8882 1424.2132 1429.1067 1432.7587 1437.4616 1440.3077 1445.1801 1446.1747 1450.5663 1455.8022 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