Gaussian 16 GINC-EXP-1-01 WTGUO Title Card Required ES64L-G16RevC.01 8-Jan-2023 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=(recalc=30,gdiis) freq scrf=(smd,solvent=thf) def2svp em=gd3bjpbe1pbe 188.13789999999995 0 1 AuxInfo=1/0/N:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=31.log nprocshared=16 mem=32GB #p opt=(recalc=30,gdiis) freq scrf=(smd,solvent=thf) def2svp em=gd3bj 1/10=4,18=20,19=11,26=3,38=1,71=30/1,3 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=2,72=20,74=-13,124=41,140=1/1,2,3 4//1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=11,26=3,71=30/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=20,74=-13,124=41,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=20,19=11,26=3,71=30/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 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 16 1 12 12 12 16 1 1 12 12 12 12 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 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 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 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 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 5 6 9 9 10 10 11 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 19 5 9 14 6 11 13 6 8 17 7 10 12 11 16 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3379 1.5054 1.5029 1.5027 1.1004 1.5418 1.5334 1.117 1.5206 1.516 1.1155 1.5211 1.1183 1.5378 1.2104 1.3684 1.2153 1.3543 1.5221 1.5167 1.1135 1.1128 1.1135 1.1079 1.1136 1.114 1.1138 1.1138 1.1139 1.1078 1.1138 1.1139 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 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 11 3 3 3 6 6 8 4 4 5 3 3 10 9 9 11 4 4 10 1 1 1 20 20 21 10 10 10 23 23 24 5 5 5 26 26 27 11 11 11 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 15 15 4 19 19 5 9 14 9 14 14 6 11 13 11 13 13 6 8 17 8 17 17 5 7 7 10 12 12 11 16 16 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.0744 124.1668 119.6924 117.3684 122.1258 120.4295 111.1291 108.9003 108.3017 112.429 107.4861 108.472 110.3748 109.9908 107.3317 109.3943 107.4764 112.2287 110.5948 108.7599 111.7808 106.9694 110.4838 108.0837 114.3195 122.7825 122.8951 122.79 115.5899 121.6197 123.3931 115.0453 121.5595 124.8183 110.9515 124.2262 109.9868 112.1573 110.0356 108.0042 108.6799 107.8797 115.1845 111.4762 110.2796 102.7867 107.9697 108.7474 111.61 111.0628 111.2972 107.7925 107.0523 107.828 115.8017 109.9424 110.0286 108.2556 104.11 108.355 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 3 3 15 15 2 2 2 15 15 15 2 2 2 3 3 3 1 1 1 19 19 19 1 1 1 9 9 9 14 14 14 1 1 5 5 14 14 2 2 11 11 13 13 2 2 6 6 13 13 3 3 8 8 17 17 3 3 3 6 6 6 8 8 8 3 3 12 12 9 9 16 16 9 9 9 11 11 11 4 4 4 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 4 19 4 19 5 9 14 5 9 14 20 21 22 20 21 22 6 11 13 6 11 13 6 8 17 6 8 17 6 8 17 10 12 10 12 10 12 5 7 5 7 5 7 10 18 10 18 10 18 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 11 16 11 16 4 18 4 18 23 24 25 23 24 25 29 30 31 29 30 31 -0.1219 -176.9541 176.8962 0.064 -50.3298 74.049 -168.177 132.5102 -103.1109 14.6631 -118.7587 1.4554 121.5454 58.158 178.372 -61.538 48.8558 -71.9447 165.6954 -134.2555 104.944 -17.4159 48.7187 165.9067 -74.8354 -73.6389 43.549 162.8069 167.0592 -75.7529 43.505 -60.8982 119.317 62.7105 -117.0743 -178.5645 1.6508 -46.022 133.3736 75.134 -105.4703 -162.7719 16.6237 55.9402 -124.7608 -65.4483 113.8508 175.3548 -5.3461 -1.3027 179.3024 -119.5882 61.0169 122.9968 -56.3981 -177.882 61.8025 -58.347 58.5012 -61.8143 178.0362 -58.2253 -178.5408 61.3097 -0.1305 179.3501 179.6415 -0.8779 2.694 -176.5143 -176.7537 4.038 -163.2307 -46.6266 74.2757 16.2603 132.8644 -106.2333 -165.1787 71.7588 -47.5043 14.1253 -108.9372 131.7998 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 0.10000e-02 0.10000e-05 F 305 A 290 A 487 305 1042.6321212800 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 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00161 0.00202 0.00278 0.00289 0.00364 0.00824 0.00939 0.01338 0.01660 0.01670 0.01821 0.02029 0.03643 0.03743 0.03955 0.04183 0.04258 0.04279 0.04588 0.04766 0.04798 0.05051 0.05114 0.05225 0.05331 0.05374 0.05406 0.05461 0.05695 0.07655 0.08379 0.09380 0.10527 0.10733 0.11033 0.11225 0.11394 0.11825 0.12850 0.13170 0.13635 0.13807 0.13833 0.14236 0.14557 0.14960 0.16769 0.17590 0.17839 0.18555 0.19180 0.20104 0.21716 0.22930 0.24654 0.25720 0.26570 0.27147 0.28759 0.29263 0.29945 0.30907 0.31010 0.31170 0.31481 0.31694 0.31972 0.32005 0.32020 0.32100 0.32154 0.32256 0.32369 0.32373 0.32657 0.32711 0.33321 0.33455 0.33570 0.34906 0.36549 0.42124 0.55457 0.61444 0.88376 0.89672 1 2 0.00005376 0.00000000 0.00000009 0.00000009 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 2.52741 2.86409 2.81474 2.84532 2.06651 2.90740 2.87445 2.07478 2.89282 2.87176 2.07165 2.86696 2.08661 2.88147 2.28046 2.81460 2.30300 2.57162 2.83520 2.82310 2.08503 2.07756 2.08476 2.07044 2.07843 2.08412 2.07752 2.08148 2.07845 2.06998 2.08539 2.08504 2.01945 2.19250 2.07105 2.07371 2.13588 2.07335 1.93336 1.89526 1.92564 1.97266 1.90200 1.83246 1.88846 2.02211 1.93528 1.85243 1.86606 1.89177 1.94588 1.90551 1.95467 1.84761 1.91826 1.88787 2.00163 2.13443 2.14712 2.10825 2.08159 2.09293 2.15067 1.97032 2.16209 2.15243 1.96518 2.16483 1.92805 1.95250 1.93281 1.89367 1.85731 1.89647 1.97370 1.91400 1.93802 1.89285 1.89036 1.85026 1.92118 1.93808 1.93140 1.88641 1.89421 1.89130 1.99291 1.92366 1.90366 1.89854 1.88761 1.85189 0.00240 3.11998 3.12347 -0.04214 -0.86964 1.30638 -2.97731 2.29097 -1.81620 0.18330 -2.11969 -0.00815 2.11028 1.00083 3.11237 -1.05239 0.85534 -1.22121 2.89660 -2.26311 1.94353 -0.22185 0.80724 2.84246 -1.35037 -1.32415 0.71107 2.80142 2.92888 -1.31909 0.77126 -1.19609 1.97620 0.95651 -2.15439 3.02750 -0.08340 -0.84214 2.29874 1.33891 -1.80340 -2.92757 0.21331 0.85646 -2.32519 -1.23973 1.86180 3.04425 -0.13740 0.03987 -3.10100 -2.03030 1.11202 2.21799 -0.92288 3.09684 1.00855 -1.09261 0.92379 -1.16449 3.01754 -1.08569 3.10921 1.00805 0.12663 -3.00005 -3.04585 0.11065 0.06872 -3.02823 -3.08942 0.09681 -2.97425 -0.85931 1.17972 0.18237 2.29731 -1.94685 -3.02252 1.11770 -0.90882 0.07868 -2.06428 2.19238 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 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 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00004 0.00005 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00007 0.00007 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0.00007 0.00005 0.00005 0.00006 -0.00017 -0.00020 -0.00017 -0.00016 -0.00019 -0.00017 2.52741 2.86409 2.81474 2.84532 2.06651 2.90740 2.87445 2.07478 2.89282 2.87176 2.07165 2.86695 2.08661 2.88147 2.28046 2.81458 2.30300 2.57162 2.83520 2.82310 2.08503 2.07756 2.08476 2.07044 2.07843 2.08412 2.07752 2.08148 2.07845 2.06998 2.08539 2.08504 2.01945 2.19251 2.07106 2.07371 2.13588 2.07335 1.93336 1.89524 1.92564 1.97268 1.90200 1.83246 1.88846 2.02212 1.93527 1.85241 1.86606 1.89177 1.94588 1.90551 1.95467 1.84761 1.91827 1.88787 2.00162 2.13444 2.14713 2.10825 2.08159 2.09294 2.15066 1.97033 2.16209 2.15243 1.96516 2.16485 1.92805 1.95250 1.93281 1.89367 1.85731 1.89648 1.97370 1.91400 1.93802 1.89285 1.89035 1.85026 1.92118 1.93808 1.93140 1.88641 1.89421 1.89130 1.99293 1.92366 1.90364 1.89855 1.88761 1.85188 0.00240 3.11998 3.12347 -0.04214 -0.86964 1.30639 -2.97731 2.29097 -1.81618 0.18330 -2.11968 -0.00815 2.11028 1.00083 3.11237 -1.05239 0.85535 -1.22119 2.89661 -2.26310 1.94355 -0.22184 0.80724 2.84246 -1.35038 -1.32415 0.71107 2.80142 2.92887 -1.31910 0.77126 -1.19616 1.97612 0.95644 -2.15446 3.02744 -0.08346 -0.84215 2.29873 1.33891 -1.80340 -2.92758 0.21330 0.85644 -2.32521 -1.23976 1.86178 3.04423 -0.13742 0.03988 -3.10099 -2.03029 1.11202 2.21800 -0.92288 3.09684 1.00855 -1.09261 0.92379 -1.16449 3.01753 -1.08570 3.10920 1.00805 0.12671 -2.99999 -3.04578 0.11071 0.06871 -3.02826 -3.08942 0.09681 -2.97418 -0.85924 1.17979 0.18242 2.29736 -1.94679 -3.02269 1.11750 -0.90900 0.07851 -2.06448 2.19221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000279 0.000054 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.054599e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 9 9 10 10 11 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 19 5 9 14 6 11 13 6 8 17 7 10 12 11 16 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3374 1.5156 1.4895 1.5057 1.0936 1.5385 1.5211 1.0979 1.5308 1.5197 1.0963 1.5171 1.1042 1.5248 1.2068 1.4894 1.2187 1.3608 1.5003 1.4939 1.1034 1.0994 1.1032 1.0956 1.0999 1.1029 1.0994 1.1015 1.0999 1.0954 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 11 3 3 3 6 6 8 4 4 5 3 3 10 9 9 11 4 4 10 1 1 1 20 20 21 10 10 10 23 23 24 5 5 5 26 26 27 11 11 11 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 15 15 4 19 19 5 9 14 9 14 14 6 11 13 11 13 13 6 8 17 8 17 17 5 7 7 10 12 12 11 16 16 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.7062 125.6211 118.6626 118.8149 122.3769 118.7942 110.7732 108.5903 110.3311 113.0251 108.9768 104.9921 108.2006 115.8582 110.8832 106.1362 106.9174 108.3903 111.4905 109.1777 111.9944 105.8603 109.9084 108.167 114.6848 122.2941 123.0211 120.794 119.2663 119.9163 123.2242 112.8911 123.8787 123.3253 112.5964 124.0355 110.4692 111.87 110.7421 108.4994 106.4161 108.66 113.0846 109.6642 111.0405 108.4524 108.3095 106.0122 110.0754 111.0436 110.6612 108.0832 108.5302 108.3637 114.1855 110.2178 109.0718 108.7784 108.1521 106.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 15 15 2 2 2 15 15 15 2 2 2 3 3 3 1 1 1 19 19 19 1 1 1 9 9 9 14 14 14 1 1 5 5 14 14 2 2 11 11 13 13 2 2 6 6 13 13 3 3 8 8 17 17 3 3 3 6 6 6 8 8 8 3 3 12 12 9 9 16 16 9 9 9 11 11 11 4 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 4 19 4 19 5 9 14 5 9 14 20 21 22 20 21 22 6 11 13 6 11 13 6 8 17 6 8 17 6 8 17 10 12 10 12 10 12 5 7 5 7 5 7 10 18 10 18 10 18 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 11 16 11 16 4 18 4 18 23 24 25 23 24 25 29 30 31 29 30 0.1376 178.7616 178.9617 -2.4143 -49.8264 74.8502 -170.5872 131.2629 -104.0604 10.5021 -121.4492 -0.467 120.9101 57.3433 178.3255 -60.2974 49.0075 -69.9701 165.9632 -129.6664 111.356 -12.7108 46.2515 162.8609 -77.3705 -75.8682 40.7412 160.5098 167.8122 -75.5784 44.1902 -68.531 113.2278 54.8038 -123.4374 173.463 -4.7782 -48.2509 131.7081 76.7139 -103.3271 -167.7372 12.2218 49.0718 -133.2236 -71.0314 106.6733 174.4228 -7.8725 2.2844 -177.6743 -116.3275 63.7139 127.0813 -52.8773 177.4357 57.7858 -62.6017 52.9295 -66.7204 172.8921 -62.2056 178.1445 57.757 7.2555 -171.89 -174.5146 6.3399 3.9376 -173.505 -177.0106 5.5468 -170.4121 -49.235 67.593 10.4489 131.626 -111.546 -173.1777 64.0397 -52.0716 4.5079 -118.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0353691752 PCM SMD-Coulomb. Total charges None Matrix inversion 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:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.337948 0.000000 1.505414 2.413914 0.000000 2.428353 1.502738 2.690517 0.000000 2.513303 2.885217 1.541784 2.555663 0.000000 2.867552 2.482291 2.518110 1.520647 1.521135 0.000000 4.020693 3.503533 3.667734 2.402207 2.403915 1.210396 0.000000 3.456989 3.848898 2.176378 3.263026 1.118277 2.134793 2.719914 0.000000 2.472498 3.049573 1.533441 2.975260 2.555901 3.159973 4.270944 2.671582 0.000000 3.063916 3.054228 2.548870 2.544922 3.169618 3.126604 4.110750 3.261172 1.368399 0.000000 3.056298 2.472655 2.948468 1.515973 3.158200 2.478213 3.322032 3.475684 2.397167 1.354256 0.000000 3.352756 4.149740 2.332039 4.190505 3.414555 4.272027 5.338208 3.295906 1.215337 2.256851 3.501058 0.000000 3.316791 2.121667 3.773751 1.115550 3.468719 2.139087 2.529416 4.160428 4.063586 3.455706 2.195942 5.276521 0.000000 2.137783 3.322397 1.117023 3.785434 2.158657 3.455402 4.515137 2.589493 2.164396 3.433839 4.028078 2.412776 4.846674 0.000000 1.502927 2.511471 2.601254 3.859360 3.765889 4.313739 5.422181 4.676575 3.494621 4.258497 4.420822 4.013722 4.625367 2.629377 0.000000 4.450720 4.464035 3.898984 3.943752 4.564396 4.547364 5.408759 4.424497 2.439806 1.522069 2.511648 2.672221 4.702305 4.596615 5.455117 0.000000 3.164053 3.657569 2.549793 3.658096 1.537801 2.513137 2.977888 2.164019 3.897696 4.664043 4.580865 4.588466 4.369016 2.638214 4.023383 6.070780 0.000000 4.443285 3.591248 4.461589 2.498603 4.500561 3.503878 3.968510 4.715830 3.808249 2.538723 1.516730 4.794916 2.512392 5.543678 5.749104 3.005633 5.878733 0.000000 2.136993 1.100372 3.448858 2.268046 3.937342 3.394913 4.255466 4.930492 4.027694 3.908940 3.205408 5.075566 2.414453 4.258677 2.784648 5.190281 4.531003 4.011368 0.000000 2.154672 3.221478 2.876461 4.448493 4.292404 4.969737 6.142951 5.032500 3.363971 4.208228 4.662052 3.583138 5.303343 2.730324 1.113473 5.164004 4.728665 5.988797 3.535603 0.000000 2.181455 2.675257 3.547815 4.166946 4.583352 4.850268 5.890348 5.570836 4.353138 4.884011 4.833788 4.955935 4.714299 3.717866 1.112828 6.050823 4.790202 5.987543 2.481199 1.801164 0.000000 2.155316 3.237149 2.901397 4.487638 3.838785 4.610600 5.627692 4.738560 4.074432 5.018942 5.202689 4.489170 5.251305 2.591024 1.113504 6.267025 3.679725 6.592335 3.562727 1.809397 1.799766 0.000000 5.083836 4.841390 4.755233 4.228580 5.339790 5.044074 5.802811 5.266412 3.397323 2.231456 2.723606 3.749510 4.765512 5.552305 6.099025 1.107929 6.860564 2.636149 5.403967 5.851101 6.540429 6.999954 0.000000 4.622467 4.837225 4.161004 4.635547 5.119979 5.307037 6.278863 5.041865 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6.687260 5.278428 4.718271 5.059995 3.629423 7.329075 6.773242 6.519471 1.791334 1.800247 0.000000 5.244559 4.550171 5.073383 3.490809 5.169675 4.330866 4.759370 5.185065 4.132965 2.775531 2.233916 4.920604 3.604505 6.090985 6.513671 2.656224 6.630826 1.107805 5.014522 6.605349 6.820213 7.376298 2.019585 3.601113 3.069677 6.999723 6.929494 7.356868 0.000000 4.618371 3.612708 4.969566 2.849536 5.176808 4.139881 4.642554 5.563219 4.404376 3.190260 2.166431 5.393293 2.623628 6.046859 5.762673 3.613228 6.464257 1.113807 3.724240 6.011496 5.798563 6.693097 3.083078 4.317977 4.380465 6.909496 6.468295 7.297109 1.800234 0.000000 4.944254 3.992475 4.902158 2.655713 4.585681 3.352605 3.467827 4.755229 4.466770 3.314553 2.167574 5.510195 2.361334 6.001546 6.339236 3.895794 5.852090 1.113861 4.409786 6.721111 6.573476 7.078953 3.585739 4.888501 4.263375 6.038211 6.056800 6.757299 1.752013 1.806269 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:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7602411 0.6298172 0.4990473 -19.20573 -19.18275 -10.32596 -10.30103 -10.27540 -10.25287 -10.25081 -10.24371 -10.24116 -10.23674 -10.23630 -10.23286 -10.23188 -10.23157 -10.22640 -1.06556 -1.05188 -0.89649 -0.83820 -0.79612 -0.78191 -0.73802 -0.71866 -0.68151 -0.67192 -0.63282 -0.60782 -0.57421 -0.52535 -0.52364 -0.50235 -0.49440 -0.46426 -0.45547 -0.44611 -0.43754 -0.43335 -0.42609 -0.42272 -0.41663 -0.40804 -0.39948 -0.39137 -0.38989 -0.38190 -0.37451 -0.36913 -0.35972 -0.35426 -0.34548 -0.33134 -0.29139 -0.26721 -0.25311 -0.23263 -0.05669 -0.01718 0.02901 0.07303 0.08172 0.08295 0.09099 0.10560 0.11691 0.12663 0.13172 0.14029 0.14479 0.14662 0.15645 0.16301 0.16653 0.17362 0.17924 0.18472 0.19436 0.19965 0.22595 0.23495 0.25568 0.25800 0.26811 0.27340 0.28381 0.29843 0.31477 0.34340 0.37336 0.38310 0.39236 0.41350 0.42304 0.43699 0.44542 0.45485 0.45950 0.48527 0.49808 0.50674 0.51074 0.52206 0.54547 0.55427 0.56333 0.58013 0.58193 0.58971 0.60369 0.61238 0.62155 0.63094 0.63738 0.64842 0.65835 0.66019 0.66554 0.67116 0.67563 0.67810 0.68306 0.68479 0.68785 0.69327 0.69820 0.70018 0.70260 0.70886 0.71068 0.71414 0.72011 0.72650 0.73068 0.74089 0.74446 0.75096 0.75348 0.76589 0.78119 0.79153 0.80046 0.81146 0.85119 0.85595 0.87251 0.88162 0.90300 0.92256 0.93118 0.93596 0.96490 0.99148 1.00481 1.02012 1.08507 1.09747 1.13606 1.14950 1.15640 1.17706 1.20316 1.22186 1.24478 1.26604 1.28461 1.29110 1.32055 1.33649 1.36447 1.37990 1.43315 1.44828 1.45739 1.48231 1.50655 1.51732 1.52260 1.53313 1.54432 1.54775 1.55618 1.56123 1.58196 1.58701 1.61636 1.63532 1.64936 1.66056 1.67892 1.70301 1.72025 1.72831 1.75357 1.76588 1.77139 1.78736 1.79019 1.79387 1.79999 1.80711 1.81787 1.82115 1.82768 1.83434 1.83787 1.84708 1.87133 1.87366 1.88512 1.89553 1.90293 1.91625 1.92217 1.93987 1.95190 1.95719 1.97566 1.99227 2.00570 2.01827 2.03227 2.04211 2.06290 2.07234 2.07997 2.09154 2.10616 2.11601 2.13502 2.14054 2.16641 2.17862 2.21120 2.22338 2.25368 2.28853 2.29705 2.31190 2.33608 2.34653 2.36519 2.37893 2.39942 2.40008 2.41203 2.44250 2.46604 2.49355 2.50018 2.51414 2.52415 2.55015 2.57250 2.58413 2.60342 2.62895 2.63795 2.65068 2.68104 2.68916 2.70513 2.71678 2.73166 2.75284 2.76337 2.78625 2.79898 2.81252 2.83039 2.86672 2.89344 2.91435 2.92429 2.92734 2.94899 2.95491 2.96354 2.99614 3.00822 3.03239 3.04758 3.09099 3.11353 3.18950 3.20582 3.25935 3.29181 3.39744 3.49123 3.65382 3.68848 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 O H C C C O H H C C C C H H H H H H H H H H H H H -0.160086 -0.087335 -0.050676 -0.011269 -0.128574 0.135551 -0.235321 0.085452 0.109906 -0.093768 -0.158760 -0.253925 0.046640 0.026409 0.016482 -0.002906 -0.025987 -0.022260 0.044131 0.067478 0.053235 0.065185 0.049777 0.057463 0.065855 0.063319 0.055350 0.061752 0.064968 0.085989 0.075924 -0.00000 0.3282 0.5173 3.0702 3.1307 -81.6330 -103.2902 -87.0202 10.1993 2.4289 -1.1835 9.0148 -12.6424 3.6276 10.1993 2.4289 -1.1835 11.6007 -9.9865 4.2340 5.7186 0.6329 -1.6333 -4.9876 9.3761 25.9136 -3.1441 -1661.4560 -1319.2076 -682.1286 10.4843 15.2673 53.0443 -3.5009 0.5513 -2.2493 -484.7863 -401.2682 -338.1179 3.0133 6.6439 12.3803 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:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.337446 0.000000 1.515609 2.417503 0.000000 2.448881 1.505677 2.720958 0.000000 2.513601 2.874360 1.538532 2.566106 0.000000 2.856753 2.459739 2.525663 1.530816 1.517128 0.000000 3.995205 3.468222 3.669694 2.402838 2.398620 1.206770 0.000000 3.444998 3.807680 2.168508 3.227389 1.104185 2.106309 2.707997 0.000000 2.465908 3.046715 1.521094 3.013150 2.551766 3.196836 4.319705 2.658215 0.000000 3.163904 3.108043 2.617599 2.536455 3.143082 3.101486 4.075728 3.164802 1.489424 0.000000 3.171606 2.563664 3.022417 1.519668 3.130118 2.438414 3.256874 3.367462 2.508264 1.360843 0.000000 3.340476 4.128356 2.368846 4.225384 3.490738 4.354399 5.444897 3.404099 1.218695 2.348225 3.589920 0.000000 3.347875 2.155376 3.792328 1.096267 3.463126 2.126471 2.504424 4.093994 4.079074 3.399749 2.135973 5.283687 0.000000 2.158431 3.331152 1.097924 3.805090 2.161277 3.456172 4.510964 2.593476 2.093609 3.471398 4.074600 2.402528 4.861629 0.000000 1.489498 2.515528 2.584820 3.871616 3.736579 4.275374 5.359799 4.648257 3.474678 4.391922 4.559602 3.973312 4.660295 2.634782 0.000000 4.543117 4.533298 3.914848 3.939071 4.472288 4.488115 5.336961 4.240362 2.491546 1.500323 2.525689 2.703862 4.657956 4.571141 5.610824 0.000000 3.184063 3.677188 2.539553 3.681580 1.524810 2.490418 2.930150 2.143401 3.873621 4.643685 4.559500 4.644831 4.395373 2.656325 4.007142 5.975065 0.000000 4.571299 3.723220 4.502920 2.507157 4.401782 3.402141 3.810037 4.505914 3.902418 2.521796 1.493922 4.869773 2.468469 5.555246 5.931576 3.035725 5.778288 0.000000 2.133305 1.093553 3.449393 2.247016 3.901443 3.333948 4.165476 4.869492 4.043443 3.995237 3.317697 5.062003 2.433983 4.269730 2.805644 5.328189 4.516688 4.211318 0.000000 2.141359 3.235505 2.850532 4.477625 4.255144 4.943920 6.098282 5.000207 3.348552 4.386189 4.841176 3.522267 5.350244 2.693258 1.103351 5.383424 4.683717 6.228325 3.585855 0.000000 2.155752 2.678836 3.523908 4.174391 4.550580 4.807721 5.821805 5.531396 4.323665 5.008336 4.976338 4.885656 4.760518 3.712860 1.099399 6.220587 4.780829 6.208350 2.513495 1.787690 0.000000 2.144670 3.235732 2.875878 4.489204 3.800542 4.554846 5.541012 4.709317 4.040792 5.123825 5.305451 4.463006 5.275399 2.608711 1.103209 6.376402 3.655975 6.715444 3.563624 1.767047 1.789376 0.000000 5.223776 4.959378 4.776228 4.210123 5.203807 4.929046 5.646654 5.001885 3.452868 2.177248 2.698262 3.779288 4.703715 5.538662 6.339188 1.095629 6.727486 2.635267 5.622435 6.174917 6.820777 7.176076 0.000000 4.685705 4.856026 4.162339 4.577665 5.030083 5.226813 6.189657 4.882307 2.664777 2.138043 3.288687 2.484049 5.355900 4.651460 5.504377 1.099859 6.468655 3.914763 5.582706 5.073307 6.098871 6.311575 1.781270 0.000000 5.138790 5.254933 4.216304 4.549105 4.579637 4.765442 5.507305 4.086017 2.827422 2.157645 3.199763 2.825036 5.301026 4.737320 6.228115 1.102870 6.038454 3.667289 6.150318 5.987981 6.957155 6.865494 1.782112 1.759320 0.000000 4.117127 4.364086 3.490957 4.089345 2.164370 2.678763 2.633825 2.490612 4.689955 5.250265 4.999501 5.508841 4.610799 3.701149 5.025764 6.546568 1.099374 6.027570 5.146296 5.753515 5.717463 4.677830 7.211397 7.168242 6.530370 0.000000 2.881497 3.338558 2.785852 3.696866 2.178178 2.805554 3.290896 3.072758 4.267360 5.036886 4.824193 5.086213 4.312039 2.918549 3.468524 6.461254 1.101472 6.055108 3.978724 4.318356 4.080330 3.019374 7.175349 6.878293 6.686296 1.781461 0.000000 3.675009 4.449186 2.817550 4.579269 2.172153 3.451059 3.937472 2.470326 4.087663 5.105532 5.278454 4.594253 5.390517 2.492634 4.235635 6.314319 1.099867 6.573559 5.314940 4.738898 5.131404 3.707303 7.178786 6.698527 6.264419 1.785185 1.785019 0.000000 5.323131 4.629964 5.077519 3.483489 5.059278 4.247714 4.649800 4.969904 4.189056 2.708703 2.184614 4.955236 3.558189 6.056112 6.644384 2.635702 6.511619 1.095389 5.163860 6.793934 6.984861 7.452760 1.933693 3.544523 3.166706 6.770837 6.896158 7.209032 0.000000 4.797923 3.764838 5.056467 2.795801 5.089301 3.992622 4.398577 5.369149 4.543693 3.225536 2.142216 5.516605 2.466967 6.126946 6.037410 3.738286 6.383373 1.103542 3.965300 6.367370 6.119679 6.903383 3.227170 4.434974 4.535514 6.668349 6.489451 7.234687 1.787717 0.000000 5.018277 4.108900 4.870677 2.683812 4.410219 3.205811 3.254692 4.454808 4.500241 3.251588 2.127530 5.534931 2.395341 5.928825 6.451972 3.861904 5.659340 1.103354 4.599584 6.879461 6.742884 7.120767 3.514412 4.837554 4.280461 5.706065 5.985891 6.528662 1.780541 1.763728 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:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7510371 0.6386832 0.4912355 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 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 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. 9316 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438594. 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= 0. 90 vectors produced by pass 0 Test12= 1.35D-14 1.04D-09 XBig12= 1.76D-01 1.37D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.35D-14 1.04D-09 XBig12= 1.32D-02 2.19D-02. 90 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 1.64D-04 2.14D-03. 90 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 6.04D-07 7.89D-05. 90 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 1.24D-09 3.42D-06. 72 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 1.68D-12 1.27D-07. 22 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 1.78D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 544 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 178.344 3.465 252.167 4.066 39.441 187.160 1.29107975e-01 2.03527698e-01 1.20789424e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 8 1 6 6 6 8 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010369844 0.010069131 0.003167503 -0.008313986 0.000014257 -0.006679325 -0.003644826 0.002777136 -0.011140744 -0.005491924 0.015456302 0.009268041 0.003076312 -0.003150920 -0.004243622 0.005467443 -0.001613702 -0.009901137 -0.006218679 -0.001977833 0.003279907 -0.004701886 0.007193124 0.001569671 -0.041422202 -0.011371556 -0.083235368 0.037553026 0.009985415 0.082604702 0.022836805 0.018040481 0.018176299 -0.005581403 -0.022091970 0.000105612 0.002197065 -0.014944848 -0.000856890 0.007662013 -0.001384574 0.012674379 0.000963949 0.001351679 0.000043543 -0.003070536 -0.003490505 0.006350783 0.000300327 0.002627576 -0.004756724 0.005685251 -0.006303449 -0.000448424 0.004697060 -0.002015337 -0.002541005 0.002134350 0.005006448 -0.004774467 0.005098804 -0.006307417 -0.002873921 -0.001027752 -0.003118010 0.006574480 0.003368708 0.003847079 -0.009541097 0.007859516 0.002322826 -0.008827074 -0.007587434 0.002674580 0.002681140 -0.006610441 -0.002528783 0.006208724 0.004677238 -0.006227717 -0.000267343 0.003077888 0.004044981 0.007207050 -0.007769353 0.002380306 -0.004467372 0.004639678 -0.001926939 -0.004991637 -0.009485165 0.000662238 -0.000365683 0.083235368 0.015222872 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -654.270923238597 -654.270923749611 -0.000000511014 -654.270923750631 -0.000000001020 -654.270923760438 -0.000000009808 -654.270923760767 -0.000000000329 -654.270923760849 -0.000000000081 -654.270923760859 -0.000000000010 -654.270923761 7 6.475786286390e+02 -3.601399185805e+03 1.258822154447e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 179.663 7.404 251.826 4.361 36.624 180.787 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Rotating derivatives to standard orientation. PT7264.200S Sun Jan 8 16:38:45 2023 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 C C C C C C O C C C O C C C C -0.160086 -0.043204 -0.024267 0.035371 -0.043122 0.135551 -0.235321 0.109906 -0.093768 -0.158760 -0.253925 0.202380 0.170190 0.154434 0.204621 -0.00000 -19.20461 -19.19191 -10.32467 -10.31383 -10.26658 -10.25015 -10.24866 -10.24787 -10.24300 -10.24174 -10.23498 -10.23128 -10.22887 -10.22681 -10.22157 -1.06709 -1.05283 -0.89264 -0.83783 -0.79805 -0.77982 -0.73981 -0.72373 -0.68330 -0.66882 -0.63639 -0.59637 -0.57329 -0.52710 -0.52209 -0.50312 -0.49455 -0.46722 -0.45713 -0.44640 -0.43852 -0.43298 -0.42574 -0.42223 -0.41750 -0.41420 -0.40471 -0.39629 -0.39140 -0.38465 -0.37824 -0.37505 -0.36098 -0.35537 -0.35151 -0.33154 -0.29029 -0.27017 -0.24903 -0.23601 -0.04904 -0.01446 0.02864 0.06955 0.07563 0.08575 0.09264 0.10796 0.11694 0.12807 0.13344 0.14372 0.14705 0.14974 0.15776 0.16615 0.16904 0.17997 0.18186 0.19366 0.20301 0.20586 0.23282 0.23518 0.25179 0.25848 0.26136 0.27491 0.28655 0.30646 0.30954 0.34194 0.37380 0.37860 0.38982 0.40389 0.41602 0.43598 0.44151 0.45506 0.46013 0.48281 0.49624 0.50640 0.51244 0.52568 0.53911 0.55343 0.56088 0.57662 0.58833 0.59643 0.60681 0.61177 0.62547 0.62863 0.64779 0.65313 0.65898 0.66128 0.66912 0.67202 0.67973 0.68127 0.68556 0.68861 0.69076 0.69373 0.69948 0.70444 0.70674 0.70955 0.71257 0.71788 0.72479 0.73049 0.73301 0.74263 0.74548 0.75089 0.75913 0.76889 0.77595 0.78711 0.79781 0.81278 0.84245 0.86473 0.87281 0.88303 0.90536 0.91878 0.92871 0.94150 0.95400 0.98608 1.01053 1.01547 1.08339 1.10309 1.12667 1.14282 1.15943 1.18559 1.21595 1.22763 1.23197 1.25273 1.27650 1.29153 1.30524 1.33945 1.37537 1.39573 1.43362 1.45549 1.46554 1.48432 1.49681 1.52707 1.53225 1.54397 1.55080 1.55525 1.56140 1.56613 1.57586 1.58560 1.61123 1.62912 1.64758 1.65489 1.66491 1.71105 1.72380 1.73304 1.75904 1.76573 1.78231 1.78457 1.79113 1.79851 1.80334 1.81329 1.81817 1.82639 1.83232 1.83616 1.83973 1.84961 1.85432 1.87485 1.88641 1.89556 1.90676 1.91100 1.92388 1.94216 1.95589 1.96966 1.97877 2.00475 2.02177 2.03055 2.04294 2.04987 2.05280 2.08147 2.09123 2.10030 2.11320 2.13803 2.14426 2.14771 2.17505 2.18102 2.21289 2.22841 2.25993 2.28688 2.29083 2.32031 2.34165 2.34696 2.36484 2.38475 2.40331 2.41611 2.42851 2.43375 2.47961 2.50581 2.51488 2.52598 2.54327 2.55137 2.58777 2.59597 2.62564 2.64339 2.65500 2.65979 2.69186 2.70200 2.71281 2.71496 2.73310 2.76679 2.77559 2.79582 2.80334 2.81521 2.82992 2.87666 2.90342 2.92904 2.94056 2.94908 2.96026 2.97589 2.98516 3.00101 3.01443 3.03782 3.06654 3.10784 3.11613 3.17559 3.20233 3.22115 3.30487 3.40313 3.43867 3.65664 3.66329 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 O H C C C O H H C C C C H H H H H H H H H H H H H -0.160345 -0.067514 -0.036412 0.008826 -0.112455 0.105525 -0.235722 0.082239 0.144891 -0.163342 -0.174304 -0.249690 0.029711 0.022475 0.038636 0.014601 -0.004525 0.014177 0.041441 0.063083 0.050680 0.062018 0.047167 0.055815 0.058635 0.057351 0.050496 0.056083 0.057183 0.074304 0.068970 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 C C C C C C O C C C O C C C C -0.160345 -0.026073 -0.013937 0.038537 -0.030216 0.105525 -0.235722 0.144891 -0.163342 -0.174304 -0.249690 0.214417 0.176218 0.159405 0.214634 -0.00000 6.97844103e-01 8.87943967e-02 6.46107322e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1673 0.4825 2.3734 2.4278 -80.6127 -105.2411 -85.9435 8.7921 1.2756 -0.2962 9.9864 -14.6420 4.6556 8.7921 1.2756 -0.2962 9.4259 -7.4885 1.1217 1.7083 0.1459 -1.2564 -5.6425 7.5925 24.1014 0.4253 -1667.1820 -1378.6522 -659.6518 13.4733 7.5326 47.4899 -7.2811 -5.6402 5.6275 -483.4559 -395.2189 -333.6505 3.3787 5.6423 9.6176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -654.2709238 5.398E-9 2.223E-6 -1.5244767,-5.8707933,7.39527,-7.9138146,4.8240907,2.2002206 C01 [X(C13H16O2)] -0.3926373 0.7549779 0.4337855 0.|0.|0.|0.|0.|0. -0.000000933 -0.000001459 0.000001167 -0.000001831 -0.000000701 -0.000000427 0.000000455 -0.000000565 0.000001713 -0.000001973 0.000000367 0.000000706 -0.000000392 0.000001015 -0.000000037 -0.000001018 0.000000580 -0.000000214 -0.000002167 0.000002464 -0.000001462 -0.000000116 0.000001358 -0.000000913 0.000004445 0.000002091 0.000006838 -0.000002606 -0.000002614 -0.000008996 0.000005110 0.000000284 0.000000069 0.000002149 -0.000001128 0.000000733 -0.000001509 0.000001591 -0.000000476 0.000000206 -0.000001128 0.000000731 -0.000001618 -0.000003016 0.000001578 0.000003330 -0.000000272 0.000000872 -0.000002308 0.000000516 -0.000000437 -0.000001071 -0.000000038 -0.000000892 -0.000002051 -0.000001474 0.000000716 -0.000000133 -0.000003479 0.000002007 -0.000001799 -0.000003537 0.000001837 -0.000002011 -0.000003116 0.000001700 0.000003437 0.000000806 -0.000000644 0.000004916 -0.000000302 0.000000548 0.000003852 0.000001477 -0.000000445 -0.000003034 0.000001239 -0.000001021 -0.000003222 -0.000000461 -0.000000062 -0.000001957 0.000000077 -0.000000060 0.000002439 0.000003657 -0.000001422 0.000000886 0.000002689 -0.000001370 0.000000523 0.000003081 -0.000002340 188.13789999999995 AuxInfo=1/0/N:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-01 WTGUO 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:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/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 16 1 12 12 12 16 1 1 12 12 12 12 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 15.9949146 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 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 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 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 5.6000000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 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 (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: "/scratch/wtguo/job_18416100/Gau-2906203.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 5 6 9 9 10 10 11 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 19 5 9 14 6 11 13 6 8 17 7 10 12 11 16 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3374 1.5156 1.4895 1.5057 1.0936 1.5385 1.5211 1.0979 1.5308 1.5197 1.0963 1.5171 1.1042 1.5248 1.2068 1.4894 1.2187 1.3608 1.5003 1.4939 1.1034 1.0994 1.1032 1.0956 1.0999 1.1029 1.0994 1.1015 1.0999 1.0954 1.1035 1.1034 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 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 11 3 3 3 6 6 8 4 4 5 3 3 10 9 9 11 4 4 10 1 1 1 20 20 21 10 10 10 23 23 24 5 5 5 26 26 27 11 11 11 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 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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 3 3 15 15 2 2 2 15 15 15 2 2 2 3 3 3 1 1 1 19 19 19 1 1 1 9 9 9 14 14 14 1 1 5 5 14 14 2 2 11 11 13 13 2 2 6 6 13 13 3 3 8 8 17 17 3 3 3 6 6 6 8 8 8 3 3 12 12 9 9 16 16 9 9 9 11 11 11 4 4 4 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 4 19 4 19 5 9 14 5 9 14 20 21 22 20 21 22 6 11 13 6 11 13 6 8 17 6 8 17 6 8 17 10 12 10 12 10 12 5 7 5 7 5 7 10 18 10 18 10 18 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 11 16 11 16 4 18 4 18 23 24 25 23 24 25 29 30 31 29 30 31 0.1376 178.7616 178.9617 -2.4143 -49.8264 74.8502 -170.5872 131.2629 -104.0604 10.5021 -121.4492 -0.467 120.9101 57.3433 178.3255 -60.2974 49.0075 -69.9701 165.9632 -129.6664 111.356 -12.7108 46.2515 162.8609 -77.3705 -75.8682 40.7412 160.5098 167.8122 -75.5784 44.1902 -68.531 113.2278 54.8038 -123.4374 173.463 -4.7782 -48.2509 131.7081 76.7139 -103.3271 -167.7372 12.2218 49.0718 -133.2236 -71.0314 106.6733 174.4228 -7.8725 2.2844 -177.6743 -116.3275 63.7139 127.0813 -52.8773 177.4357 57.7858 -62.6017 52.9295 -66.7204 172.8921 -62.2056 178.1445 57.757 7.2555 -171.89 -174.5146 6.3399 3.9376 -173.505 -177.0106 5.5468 -170.4121 -49.235 67.593 10.4489 131.626 -111.546 -173.1777 64.0397 -52.0716 4.5079 -118.2747 125.614 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. 0.00046 0.00161 0.00195 0.00304 0.00313 0.00349 0.00792 0.00944 0.01351 0.01598 0.01650 0.01756 0.01980 0.03588 0.03742 0.03967 0.04138 0.04282 0.04338 0.04413 0.04789 0.04904 0.05052 0.05140 0.05300 0.05306 0.05400 0.05479 0.05507 0.05599 0.07503 0.07684 0.09485 0.10854 0.11122 0.11575 0.11831 0.11852 0.11924 0.12970 0.13569 0.13647 0.13923 0.14060 0.14548 0.14927 0.15316 0.17043 0.17475 0.17757 0.18380 0.19145 0.20088 0.21744 0.22572 0.24726 0.25718 0.26295 0.27479 0.29224 0.30202 0.31456 0.32668 0.33123 0.33552 0.33594 0.33696 0.33888 0.33902 0.34158 0.34429 0.34480 0.34715 0.34778 0.34873 0.34966 0.35053 0.35078 0.35146 0.35674 0.36282 0.36633 0.39624 0.55157 0.59331 0.85641 0.90391 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00005501 0.00000000 0.00000000 0.00000000 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 2.52741 2.86409 2.81474 2.84532 2.06651 2.90740 2.87445 2.07478 2.89282 2.87176 2.07165 2.86696 2.08661 2.88147 2.28046 2.81460 2.30300 2.57162 2.83520 2.82310 2.08503 2.07756 2.08476 2.07044 2.07843 2.08412 2.07752 2.08148 2.07845 2.06998 2.08539 2.08504 2.01945 2.19250 2.07105 2.07371 2.13588 2.07335 1.93336 1.89526 1.92564 1.97266 1.90200 1.83246 1.88846 2.02211 1.93528 1.85243 1.86606 1.89177 1.94588 1.90551 1.95467 1.84761 1.91826 1.88787 2.00163 2.13443 2.14712 2.10825 2.08159 2.09293 2.15067 1.97032 2.16209 2.15243 1.96518 2.16483 1.92805 1.95250 1.93281 1.89367 1.85731 1.89647 1.97370 1.91400 1.93802 1.89285 1.89036 1.85026 1.92118 1.93808 1.93140 1.88641 1.89421 1.89130 1.99291 1.92366 1.90366 1.89854 1.88761 1.85189 0.00240 3.11998 3.12347 -0.04214 -0.86964 1.30638 -2.97731 2.29097 -1.81620 0.18330 -2.11969 -0.00815 2.11028 1.00083 3.11237 -1.05239 0.85534 -1.22121 2.89660 -2.26311 1.94353 -0.22185 0.80724 2.84246 -1.35037 -1.32415 0.71107 2.80142 2.92888 -1.31909 0.77126 -1.19609 1.97620 0.95651 -2.15439 3.02750 -0.08340 -0.84214 2.29874 1.33891 -1.80340 -2.92757 0.21331 0.85646 -2.32519 -1.23973 1.86180 3.04425 -0.13740 0.03987 -3.10100 -2.03030 1.11202 2.21799 -0.92288 3.09684 1.00855 -1.09261 0.92379 -1.16449 3.01754 -1.08569 3.10921 1.00805 0.12663 -3.00005 -3.04585 0.11065 0.06872 -3.02823 -3.08942 0.09681 -2.97425 -0.85931 1.17972 0.18237 2.29731 -1.94685 -3.02252 1.11770 -0.90882 0.07868 -2.06428 2.19238 -0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 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 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00008 -0.00008 -0.00007 -0.00008 -0.00006 -0.00007 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00006 0.00008 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00005 0.00003 0.00003 0.00004 -0.00017 -0.00020 -0.00018 -0.00017 -0.00020 -0.00017 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 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 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00008 -0.00008 -0.00007 -0.00008 -0.00006 -0.00007 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00006 0.00008 0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00005 0.00003 0.00003 0.00004 -0.00017 -0.00020 -0.00018 -0.00017 -0.00020 -0.00017 2.52741 2.86409 2.81474 2.84532 2.06651 2.90740 2.87445 2.07478 2.89282 2.87176 2.07165 2.86695 2.08661 2.88147 2.28046 2.81457 2.30300 2.57162 2.83520 2.82309 2.08503 2.07756 2.08476 2.07044 2.07843 2.08412 2.07752 2.08148 2.07845 2.06998 2.08539 2.08504 2.01945 2.19251 2.07106 2.07371 2.13588 2.07335 1.93336 1.89524 1.92564 1.97268 1.90200 1.83246 1.88846 2.02212 1.93527 1.85241 1.86606 1.89177 1.94588 1.90551 1.95467 1.84761 1.91827 1.88787 2.00162 2.13444 2.14713 2.10825 2.08159 2.09294 2.15066 1.97033 2.16209 2.15243 1.96516 2.16485 1.92805 1.95250 1.93281 1.89367 1.85731 1.89648 1.97370 1.91400 1.93802 1.89285 1.89035 1.85026 1.92118 1.93808 1.93140 1.88641 1.89421 1.89130 1.99293 1.92366 1.90364 1.89855 1.88761 1.85188 0.00241 3.11998 3.12347 -0.04214 -0.86964 1.30639 -2.97731 2.29097 -1.81618 0.18330 -2.11968 -0.00815 2.11029 1.00083 3.11237 -1.05239 0.85535 -1.22119 2.89661 -2.26310 1.94355 -0.22184 0.80724 2.84246 -1.35037 -1.32414 0.71107 2.80143 2.92887 -1.31910 0.77126 -1.19617 1.97612 0.95644 -2.15446 3.02744 -0.08346 -0.84215 2.29874 1.33891 -1.80339 -2.92758 0.21331 0.85644 -2.32522 -1.23976 1.86178 3.04423 -0.13742 0.03988 -3.10100 -2.03029 1.11202 2.21800 -0.92288 3.09683 1.00855 -1.09261 0.92379 -1.16450 3.01753 -1.08570 3.10920 1.00804 0.12671 -2.99999 -3.04577 0.11072 0.06871 -3.02825 -3.08942 0.09681 -2.97420 -0.85926 1.17977 0.18240 2.29734 -1.94681 -3.02269 1.11750 -0.90900 0.07851 -2.06448 2.19220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000287 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.294754e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 9 9 10 10 11 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 19 5 9 14 6 11 13 6 8 17 7 10 12 11 16 18 20 21 22 23 24 25 26 27 28 29 30 31 1.3374 1.5156 1.4895 1.5057 1.0936 1.5385 1.5211 1.0979 1.5308 1.5197 1.0963 1.5171 1.1042 1.5248 1.2068 1.4894 1.2187 1.3608 1.5003 1.4939 1.1034 1.0994 1.1032 1.0956 1.0999 1.1029 1.0994 1.1015 1.0999 1.0954 1.1035 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 4 1 1 1 5 5 9 2 2 2 6 6 11 3 3 3 6 6 8 4 4 5 3 3 10 9 9 11 4 4 10 1 1 1 20 20 21 10 10 10 23 23 24 5 5 5 26 26 27 11 11 11 29 29 30 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 15 15 4 19 19 5 9 14 9 14 14 6 11 13 11 13 13 6 8 17 8 17 17 5 7 7 10 12 12 11 16 16 10 18 18 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.7062 125.6211 118.6626 118.8149 122.3769 118.7942 110.7732 108.5903 110.3311 113.0251 108.9768 104.9921 108.2006 115.8582 110.8832 106.1362 106.9174 108.3903 111.4905 109.1777 111.9944 105.8603 109.9084 108.167 114.6848 122.2941 123.0211 120.794 119.2663 119.9163 123.2242 112.8911 123.8787 123.3253 112.5964 124.0355 110.4692 111.87 110.7421 108.4994 106.4161 108.66 113.0846 109.6642 111.0405 108.4524 108.3095 106.0122 110.0754 111.0436 110.6612 108.0832 108.5302 108.3637 114.1855 110.2178 109.0718 108.7784 108.1521 106.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 15 15 2 2 2 15 15 15 2 2 2 3 3 3 1 1 1 19 19 19 1 1 1 9 9 9 14 14 14 1 1 5 5 14 14 2 2 11 11 13 13 2 2 6 6 13 13 3 3 8 8 17 17 3 3 3 6 6 6 8 8 8 3 3 12 12 9 9 16 16 9 9 9 11 11 11 4 4 4 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 2 2 2 3 3 3 3 3 3 15 15 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 4 19 4 19 5 9 14 5 9 14 20 21 22 20 21 22 6 11 13 6 11 13 6 8 17 6 8 17 6 8 17 10 12 10 12 10 12 5 7 5 7 5 7 10 18 10 18 10 18 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 11 16 11 16 4 18 4 18 23 24 25 23 24 25 29 30 31 29 30 0.1376 178.7616 178.9617 -2.4143 -49.8264 74.8502 -170.5872 131.2629 -104.0604 10.5021 -121.4492 -0.467 120.9101 57.3433 178.3255 -60.2974 49.0075 -69.9701 165.9632 -129.6664 111.356 -12.7108 46.2515 162.8609 -77.3705 -75.8682 40.7412 160.5098 167.8122 -75.5784 44.1902 -68.531 113.2278 54.8038 -123.4374 173.463 -4.7782 -48.2509 131.7081 76.7139 -103.3271 -167.7372 12.2218 49.0718 -133.2236 -71.0314 106.6733 174.4228 -7.8725 2.2844 -177.6743 -116.3275 63.7139 127.0813 -52.8773 177.4357 57.7858 -62.6017 52.9295 -66.7204 172.8921 -62.2056 178.1445 57.757 7.2555 -171.89 -174.5146 6.3399 3.9376 -173.505 -177.0106 5.5468 -170.4121 -49.235 67.593 10.4489 131.626 -111.546 -173.1777 64.0397 -52.0716 4.5079 -118.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1040.7698167962 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) -0.0353674901 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.337446 0.000000 1.515609 2.417503 0.000000 2.448881 1.505677 2.720958 0.000000 2.513601 2.874360 1.538532 2.566106 0.000000 2.856753 2.459739 2.525663 1.530816 1.517128 0.000000 3.995205 3.468222 3.669694 2.402838 2.398620 1.206770 0.000000 3.444998 3.807680 2.168508 3.227389 1.104185 2.106309 2.707997 0.000000 2.465908 3.046715 1.521094 3.013150 2.551766 3.196836 4.319705 2.658215 0.000000 3.163904 3.108043 2.617599 2.536455 3.143082 3.101486 4.075728 3.164802 1.489424 0.000000 3.171606 2.563664 3.022417 1.519668 3.130118 2.438414 3.256874 3.367462 2.508264 1.360843 0.000000 3.340476 4.128356 2.368846 4.225384 3.490738 4.354399 5.444897 3.404099 1.218695 2.348225 3.589920 0.000000 3.347875 2.155376 3.792328 1.096267 3.463126 2.126471 2.504424 4.093994 4.079074 3.399749 2.135973 5.283687 0.000000 2.158431 3.331152 1.097924 3.805090 2.161277 3.456172 4.510964 2.593476 2.093609 3.471398 4.074600 2.402528 4.861629 0.000000 1.489498 2.515528 2.584820 3.871616 3.736579 4.275374 5.359799 4.648257 3.474678 4.391922 4.559602 3.973312 4.660295 2.634782 0.000000 4.543117 4.533298 3.914848 3.939071 4.472288 4.488115 5.336961 4.240362 2.491546 1.500323 2.525689 2.703862 4.657956 4.571141 5.610824 0.000000 3.184063 3.677188 2.539553 3.681580 1.524810 2.490418 2.930150 2.143401 3.873621 4.643685 4.559500 4.644831 4.395373 2.656325 4.007142 5.975065 0.000000 4.571299 3.723220 4.502920 2.507157 4.401782 3.402141 3.810037 4.505914 3.902418 2.521796 1.493922 4.869773 2.468469 5.555246 5.931576 3.035725 5.778288 0.000000 2.133305 1.093553 3.449393 2.247016 3.901443 3.333948 4.165476 4.869492 4.043443 3.995237 3.317697 5.062003 2.433983 4.269730 2.805644 5.328189 4.516688 4.211318 0.000000 2.141359 3.235505 2.850532 4.477625 4.255144 4.943920 6.098282 5.000207 3.348552 4.386189 4.841176 3.522267 5.350244 2.693258 1.103351 5.383424 4.683717 6.228325 3.585855 0.000000 2.155752 2.678836 3.523908 4.174391 4.550580 4.807721 5.821805 5.531396 4.323665 5.008336 4.976338 4.885656 4.760518 3.712860 1.099399 6.220587 4.780829 6.208350 2.513495 1.787690 0.000000 2.144670 3.235732 2.875878 4.489204 3.800542 4.554846 5.541012 4.709317 4.040792 5.123825 5.305451 4.463006 5.275399 2.608711 1.103209 6.376402 3.655975 6.715444 3.563624 1.767047 1.789376 0.000000 5.223776 4.959378 4.776228 4.210123 5.203807 4.929046 5.646654 5.001885 3.452868 2.177248 2.698262 3.779288 4.703715 5.538662 6.339188 1.095629 6.727486 2.635267 5.622435 6.174917 6.820777 7.176076 0.000000 4.685705 4.856026 4.162339 4.577665 5.030083 5.226813 6.189657 4.882307 2.664777 2.138043 3.288687 2.484049 5.355900 4.651460 5.504377 1.099859 6.468655 3.914763 5.582706 5.073307 6.098871 6.311575 1.781270 0.000000 5.138790 5.254933 4.216304 4.549105 4.579637 4.765442 5.507305 4.086017 2.827422 2.157645 3.199763 2.825036 5.301026 4.737320 6.228115 1.102870 6.038454 3.667289 6.150318 5.987981 6.957155 6.865494 1.782112 1.759320 0.000000 4.117127 4.364086 3.490957 4.089345 2.164370 2.678763 2.633825 2.490612 4.689955 5.250265 4.999501 5.508841 4.610799 3.701149 5.025764 6.546568 1.099374 6.027570 5.146296 5.753515 5.717463 4.677830 7.211397 7.168242 6.530370 0.000000 2.881497 3.338558 2.785852 3.696866 2.178178 2.805554 3.290896 3.072758 4.267360 5.036886 4.824193 5.086213 4.312039 2.918549 3.468524 6.461254 1.101472 6.055108 3.978724 4.318356 4.080330 3.019374 7.175349 6.878293 6.686296 1.781461 0.000000 3.675009 4.449186 2.817550 4.579269 2.172153 3.451059 3.937472 2.470326 4.087663 5.105532 5.278454 4.594253 5.390517 2.492634 4.235635 6.314319 1.099867 6.573559 5.314940 4.738898 5.131404 3.707303 7.178786 6.698527 6.264419 1.785185 1.785019 0.000000 5.323131 4.629964 5.077519 3.483489 5.059278 4.247714 4.649800 4.969904 4.189056 2.708703 2.184614 4.955236 3.558189 6.056112 6.644384 2.635702 6.511619 1.095389 5.163860 6.793934 6.984861 7.452760 1.933693 3.544523 3.166706 6.770837 6.896158 7.209032 0.000000 4.797923 3.764838 5.056467 2.795801 5.089301 3.992622 4.398577 5.369149 4.543693 3.225536 2.142216 5.516605 2.466967 6.126946 6.037410 3.738286 6.383373 1.103542 3.965300 6.367370 6.119679 6.903383 3.227170 4.434974 4.535514 6.668349 6.489451 7.234687 1.787717 0.000000 5.018277 4.108900 4.870677 2.683812 4.410219 3.205811 3.254692 4.454808 4.500241 3.251588 2.127530 5.534931 2.395341 5.928825 6.451972 3.861904 5.659340 1.103354 4.599584 6.879461 6.742884 7.120767 3.514412 4.837554 4.280461 5.706065 5.985891 6.528662 1.780541 1.763728 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:15,18,16,17,2,1,11,10,5,4,3,6,9,7,12/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.1,15.1/rA:31C3C3CCCC3O1HC3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s5;s3;s9;s4s10;s9;s4;s3;s1;s10;s5;s11;s2;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7510371 0.6386832 0.4912355 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= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -654.270923760846 -654.270923761 1 6.475786302624e+02 -3.601399188783e+03 1.258822155802e+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. 9316 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=908438594. 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= 1.70D+02 6.95D+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= 3.68D+01 7.73D-01. 93 vectors produced by pass 2 Test12= 1.35D-14 1.04D-09 XBig12= 3.32D-01 7.25D-02. 93 vectors produced by pass 3 Test12= 1.35D-14 1.04D-09 XBig12= 1.01D-03 3.90D-03. 93 vectors produced by pass 4 Test12= 1.35D-14 1.04D-09 XBig12= 1.85D-06 1.05D-04. 70 vectors produced by pass 5 Test12= 1.35D-14 1.04D-09 XBig12= 2.20D-09 4.05D-06. 24 vectors produced by pass 6 Test12= 1.35D-14 1.04D-09 XBig12= 2.61D-12 1.38D-07. 3 vectors produced by pass 7 Test12= 1.35D-14 1.04D-09 XBig12= 2.76D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.15D-15 Solved reduced A of dimension 562 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.932 8.938 200.994 3.408 23.360 158.642 179.663 7.404 251.826 4.361 36.624 180.787 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT2916.100S Sun Jan 8 16:42:05 2023 -19.20461 -19.19191 -10.32467 -10.31383 -10.26658 -10.25015 -10.24866 -10.24787 -10.24300 -10.24174 -10.23498 -10.23128 -10.22887 -10.22681 -10.22157 -1.06709 -1.05283 -0.89264 -0.83783 -0.79805 -0.77982 -0.73981 -0.72373 -0.68330 -0.66882 -0.63639 -0.59637 -0.57329 -0.52710 -0.52209 -0.50312 -0.49455 -0.46722 -0.45713 -0.44640 -0.43852 -0.43298 -0.42574 -0.42223 -0.41750 -0.41420 -0.40471 -0.39629 -0.39140 -0.38465 -0.37824 -0.37505 -0.36098 -0.35537 -0.35151 -0.33154 -0.29029 -0.27017 -0.24903 -0.23601 -0.04904 -0.01446 0.02864 0.06955 0.07563 0.08575 0.09264 0.10796 0.11694 0.12807 0.13344 0.14372 0.14705 0.14974 0.15776 0.16615 0.16904 0.17997 0.18186 0.19366 0.20301 0.20586 0.23282 0.23518 0.25179 0.25848 0.26136 0.27491 0.28655 0.30646 0.30954 0.34194 0.37380 0.37860 0.38982 0.40389 0.41602 0.43598 0.44151 0.45506 0.46013 0.48281 0.49624 0.50640 0.51244 0.52568 0.53911 0.55343 0.56088 0.57662 0.58833 0.59643 0.60681 0.61177 0.62547 0.62863 0.64779 0.65313 0.65898 0.66128 0.66912 0.67202 0.67973 0.68127 0.68556 0.68861 0.69076 0.69373 0.69948 0.70444 0.70674 0.70955 0.71257 0.71788 0.72479 0.73049 0.73301 0.74263 0.74548 0.75089 0.75913 0.76889 0.77595 0.78711 0.79781 0.81278 0.84245 0.86473 0.87281 0.88303 0.90536 0.91878 0.92871 0.94150 0.95400 0.98608 1.01053 1.01547 1.08339 1.10309 1.12667 1.14282 1.15943 1.18559 1.21595 1.22763 1.23197 1.25273 1.27650 1.29153 1.30524 1.33945 1.37537 1.39573 1.43362 1.45549 1.46554 1.48432 1.49681 1.52707 1.53225 1.54397 1.55080 1.55525 1.56140 1.56613 1.57586 1.58560 1.61123 1.62912 1.64758 1.65489 1.66491 1.71105 1.72380 1.73304 1.75904 1.76573 1.78231 1.78457 1.79113 1.79851 1.80334 1.81329 1.81817 1.82639 1.83232 1.83616 1.83973 1.84961 1.85432 1.87485 1.88641 1.89556 1.90676 1.91100 1.92388 1.94216 1.95589 1.96966 1.97877 2.00475 2.02177 2.03055 2.04294 2.04987 2.05280 2.08147 2.09123 2.10030 2.11320 2.13803 2.14426 2.14771 2.17505 2.18102 2.21289 2.22841 2.25993 2.28688 2.29083 2.32031 2.34165 2.34696 2.36484 2.38475 2.40331 2.41611 2.42851 2.43375 2.47961 2.50581 2.51488 2.52598 2.54327 2.55137 2.58777 2.59597 2.62564 2.64339 2.65500 2.65979 2.69186 2.70200 2.71281 2.71496 2.73310 2.76679 2.77559 2.79582 2.80334 2.81521 2.82992 2.87666 2.90342 2.92904 2.94056 2.94908 2.96026 2.97589 2.98516 3.00101 3.01443 3.03782 3.06654 3.10784 3.11613 3.17559 3.20233 3.22115 3.30487 3.40313 3.43867 3.65664 3.66329 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 O H C C C O H H C C C C H H H H H H H H H H H H H -0.160344 -0.067515 -0.036412 0.008826 -0.112455 0.105525 -0.235722 0.082239 0.144892 -0.163342 -0.174303 -0.249691 0.029711 0.022475 0.038636 0.014601 -0.004525 0.014177 0.041441 0.063083 0.050680 0.062018 0.047167 0.055815 0.058635 0.057351 0.050496 0.056083 0.057183 0.074304 0.068970 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 C C C C C C O C C C O C C C C -0.160344 -0.026074 -0.013937 0.038537 -0.030216 0.105525 -0.235722 0.144892 -0.163342 -0.174303 -0.249691 0.214417 0.176218 0.159405 0.214634 0.00000 -6.58408745e-02 1.89836106e-01 9.33784769e-01 1.78932230e+02 8.93800008e+00 2.00993582e+02 3.40762015e+00 2.33603622e+01 1.58642215e+02 -4.8738 -0.0001 0.0006 0.0012 10.4589 14.7867 52.3105 65.6537 76.6062 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 52.1754 65.5784 76.5328 102.9163 112.3031 123.5751 161.7698 202.4987 233.3081 253.6070 262.8541 293.8541 330.8531 355.1413 361.4909 384.6061 397.9524 419.9192 470.9192 493.8447 515.7815 558.8854 596.0514 668.0377 723.5812 728.6123 755.7401 795.3117 804.8977 843.3237 892.0015 941.6347 959.5559 970.6738 1002.1664 1012.6803 1032.5169 1047.9734 1052.1870 1066.2487 1098.1935 1111.4627 1122.4416 1131.6118 1181.9350 1199.5700 1202.4829 1254.0559 1255.7743 1277.3706 1309.6376 1331.1312 1340.6853 1356.8213 1366.8380 1376.5784 1381.8954 1396.7347 1407.6739 1426.5039 1430.6280 1432.1253 1437.8813 1438.2522 1451.0268 1454.1403 1460.5465 1707.0345 1762.5062 1786.1469 1853.8089 3043.4967 3049.1921 3059.5511 3064.6632 3069.2386 3122.0483 3122.9131 3129.8413 3143.7000 3147.7211 3157.0432 3165.6029 3171.6722 3195.3182 3205.6380 3208.7325 5.5880 5.0106 1.1303 3.0037 2.8502 3.4272 1.0427 1.0947 1.3097 2.4995 2.1246 3.1596 3.4236 3.7916 3.3486 2.9058 4.3315 5.5980 4.4210 4.3715 3.8917 3.8195 4.6512 3.4102 3.8157 3.5583 4.3134 2.7590 3.9215 1.5458 2.0039 2.4253 1.8907 1.5410 1.5319 1.5079 1.6318 1.6189 1.6670 1.9928 1.9443 1.9980 2.0589 3.9549 2.2249 2.3880 2.6062 1.5986 1.3875 1.4420 1.8508 2.3994 1.7562 1.4379 1.5000 1.2674 1.2770 1.8226 2.2937 1.1120 1.0442 1.0541 1.0537 1.0622 1.0468 1.0783 1.0648 7.7879 7.9069 11.4497 12.2790 1.0386 1.0420 1.0373 1.0433 1.0839 1.1009 1.1018 1.0878 1.0985 1.0881 1.1045 1.1047 1.1049 1.1037 1.0993 1.0951 0.0090 0.0127 0.0039 0.0187 0.0212 0.0308 0.0161 0.0264 0.0420 0.0947 0.0865 0.1607 0.2208 0.2818 0.2578 0.2532 0.4042 0.5816 0.5777 0.6281 0.6100 0.7029 0.9736 0.8967 1.1771 1.1130 1.4515 1.0282 1.4969 0.6477 0.9394 1.2670 1.0257 0.8554 0.9065 0.9111 1.0250 1.0475 1.0873 1.3348 1.3816 1.4542 1.5283 2.9839 1.8312 2.0246 2.2203 1.4813 1.2891 1.3863 1.8703 2.5049 1.8598 1.5596 1.6511 1.4150 1.4367 2.0950 2.6779 1.3332 1.2591 1.2738 1.2836 1.2946 1.2985 1.3434 1.3383 13.3707 14.4717 21.5219 24.8624 5.6683 5.7082 5.7209 5.7731 6.0158 6.3224 6.3310 6.2784 6.3961 6.3521 6.4862 6.5224 6.5487 6.6393 6.6556 6.6428 6.7791 4.4075 0.7247 0.9272 0.6463 1.1067 1.5992 0.7468 0.4567 0.2915 1.7083 1.0253 6.4846 5.0603 1.7267 2.7853 13.5222 6.7141 8.1639 1.6845 12.0186 8.5960 1.6724 10.2268 15.3201 2.8295 3.3846 20.1424 6.1131 35.6299 27.7961 6.3942 8.3490 3.6042 3.7748 1.0863 5.4227 2.9732 0.2461 11.5156 45.4897 3.0604 3.8510 91.8102 26.0706 32.5634 6.3756 5.7143 16.4243 4.4539 6.4466 39.0991 27.9398 20.8735 3.2976 11.0292 20.0634 22.1576 68.6574 13.5078 13.8023 12.2208 15.2668 17.3159 12.1718 11.1716 8.4846 91.8690 61.0455 426.8753 367.9119 21.1220 9.1099 25.7770 22.4468 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