Gaussian 16 GINC-EXP-4-28 WTGUO Title Card Required ES64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 (5D, 7F) def2SVP RPBE1PBE def2SVP FOpt #p opt=(recalc=30,gdiis) nosymm freq scrf=(smd,solvent=thf) def2svp em=gd3bj pbe1pbe 188.13789999999995 -1 1 AuxInfo=1/0/N:14,17,15,16,2,1,10,9,5,4,3,6,8,7,11/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1/rA:30C3C3CCC3C3O1C3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s4;s3;s1;s9;s5;s10;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=31_anion.log nprocshared=16 mem=32GB #p opt=(recalc=30,gdiis) nosymm freq scrf=(smd,solvent=thf) def2svp em 1/10=4,18=20,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,15=1,17=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=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/10=4,18=20,19=11,26=3,71=30/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 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=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/18=20,19=11,26=3,71=30/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=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 12 12 12 12 12 12 16 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 13 6 10 12 6 16 7 9 11 10 15 17 19 20 21 22 23 24 25 26 27 28 29 30 1.3374 1.5156 1.4895 1.5057 1.0936 1.5385 1.5211 1.0979 1.5308 1.5197 1.0963 1.5171 1.5248 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 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 2 2 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 6 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 19 19 20 9 9 9 22 22 23 5 5 5 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 13 8 13 13 6 10 12 10 12 12 6 16 16 5 7 7 9 11 11 10 15 15 9 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.7062 125.6211 118.6626 118.8149 122.377 118.7941 110.7732 108.5903 110.3312 113.0251 108.9769 104.9921 108.2006 115.8582 110.8832 106.1362 106.9175 108.3903 111.4905 111.9943 109.9083 114.6848 122.294 123.0212 120.794 119.2664 119.9163 123.2242 112.8911 123.8788 123.3253 112.5964 124.0355 110.4692 111.87 110.7421 108.4994 106.4161 108.66 113.0845 109.6643 111.0404 108.4524 108.3095 106.0123 110.0754 111.0436 110.6612 108.0832 108.5302 108.3637 114.1854 110.2177 109.0718 108.7784 108.1522 106.1056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 8 8 13 13 1 1 5 5 13 13 2 2 10 10 12 12 2 2 6 6 12 12 3 3 16 16 3 3 3 6 6 6 3 3 11 11 8 8 15 15 8 8 8 10 10 10 4 4 4 9 9 9 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 16 16 16 16 16 16 9 9 9 9 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 4 18 4 18 5 8 13 5 8 13 19 20 21 19 20 21 6 10 12 6 10 12 6 16 6 16 6 16 9 11 9 11 9 11 5 7 5 7 5 7 9 17 9 17 9 17 4 7 4 7 25 26 27 25 26 27 10 15 10 15 4 17 4 17 22 23 24 22 23 24 28 29 30 28 29 30 0.1376 178.7616 178.9618 -2.4143 -49.8264 74.8503 -170.5872 131.2629 -104.0605 10.5021 -121.4492 -0.4671 120.91 57.3434 178.3255 -60.2974 49.0075 -69.9701 165.9632 -129.6664 111.3559 -12.7108 46.2515 -77.3705 -75.8682 160.5098 167.8122 44.1903 -68.531 113.2278 54.8038 -123.4374 173.463 -4.7782 -48.2508 131.7082 76.7139 -103.3271 -167.7372 12.2218 49.0718 -133.2236 -71.0313 106.6733 174.4229 -7.8726 2.2844 -177.6743 127.0813 -52.8774 177.4357 57.7858 -62.6017 52.9295 -66.7204 172.8921 7.2556 -171.89 -174.5146 6.3399 3.9375 -173.505 -177.0106 5.5469 -170.4121 -49.235 67.593 10.4489 131.6259 -111.546 -173.1777 64.0397 -52.0716 4.5078 -118.2747 125.6139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 30 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. Berny optimization. local minimum Step number 29 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00216 0.00251 0.00326 0.00529 0.00671 0.00846 0.00903 0.01103 0.01365 0.01622 0.01835 0.02073 0.02799 0.03835 0.04046 0.04510 0.04645 0.05160 0.05309 0.05320 0.05381 0.05531 0.05552 0.05641 0.05692 0.05794 0.06012 0.07710 0.08563 0.09385 0.10590 0.10834 0.11533 0.11691 0.11845 0.11962 0.12999 0.13447 0.13676 0.13906 0.14026 0.14357 0.14857 0.15457 0.16128 0.16671 0.17112 0.17743 0.18035 0.20092 0.21759 0.23442 0.24971 0.25494 0.26992 0.27459 0.29423 0.31195 0.32305 0.32958 0.33299 0.33442 0.33660 0.33751 0.33833 0.34122 0.34267 0.34353 0.34533 0.34680 0.34794 0.34867 0.35076 0.35099 0.35596 0.36056 0.36724 0.39031 0.42047 0.55962 0.60917 0.85124 0.85722 1 2 0.00006188 0.00000000 0.00000007 0.00000007 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 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 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 2.52939 2.83978 2.82165 2.85126 2.07122 2.87149 2.86566 2.07898 2.94785 2.86548 2.07730 2.63295 2.81625 2.36379 2.84030 2.32763 2.56873 2.83901 2.82771 2.08715 2.08012 2.08711 2.07315 2.08741 2.07885 2.08269 2.09491 2.09940 2.07362 2.08686 2.08686 2.02054 2.18771 2.07494 2.05657 2.13258 2.09139 1.98392 2.02878 1.94347 1.69070 1.94308 1.85744 1.95549 1.89209 1.93821 1.91627 1.85831 1.90295 2.04209 2.07378 2.12598 1.97545 2.05014 2.25587 2.10789 2.08792 2.08612 2.15694 1.96130 2.16493 2.10522 2.00083 2.17701 1.93561 1.95470 1.94206 1.88554 1.85403 1.88793 1.97492 1.94730 1.90668 1.88382 1.89811 1.84815 1.89823 1.98545 1.96249 1.88357 1.88095 1.84890 1.99470 1.91901 1.92211 1.88075 1.89100 1.85023 -0.08607 3.13372 3.05730 -0.00610 -0.69526 1.24562 -2.90681 2.44468 -1.89763 0.23313 -2.13313 -0.02521 2.09030 1.01029 3.11821 -1.04946 0.81156 -1.30585 2.88716 -2.40631 1.75946 -0.33072 0.75075 -2.68998 -1.38937 1.45309 2.96250 -0.47823 -0.74960 2.44601 1.35664 -1.73093 -2.92509 0.27053 -0.72751 2.47134 1.37592 -1.70841 -2.84965 0.34920 1.21359 -1.91193 -0.92781 2.22986 -2.95749 0.20018 -0.02606 3.04991 -2.85894 0.21703 -3.01461 1.16890 -0.93284 -0.18714 -2.28681 1.89464 -0.23814 2.89782 2.84949 -0.29774 -0.05221 3.07161 3.09567 -0.06370 2.93467 -1.22003 0.81741 -0.21258 1.91590 -2.32985 3.09455 0.97712 -1.05548 -0.03022 -2.14765 2.10294 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 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-0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00007 0.00005 0.00007 0.00004 0.00006 -0.00001 -0.00001 -0.00000 -0.00000 0.00005 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00001 -0.00005 0.00001 -0.00004 -0.00003 -0.00006 0.00001 -0.00001 -0.00014 -0.00012 -0.00015 -0.00019 -0.00016 -0.00019 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 2.52939 2.83979 2.82164 2.85126 2.07122 2.87149 2.86566 2.07898 2.94784 2.86549 2.07730 2.63295 2.81625 2.36379 2.84029 2.32763 2.56873 2.83900 2.82770 2.08715 2.08012 2.08711 2.07315 2.08741 2.07885 2.08269 2.09491 2.09940 2.07362 2.08686 2.08686 2.02054 2.18771 2.07494 2.05657 2.13258 2.09140 1.98393 2.02878 1.94347 1.69069 1.94308 1.85744 1.95549 1.89207 1.93821 1.91629 1.85831 1.90295 2.04208 2.07379 2.12599 1.97546 2.05014 2.25586 2.10789 2.08792 2.08612 2.15694 1.96128 2.16494 2.10521 2.00083 2.17702 1.93561 1.95470 1.94206 1.88554 1.85403 1.88793 1.97493 1.94730 1.90667 1.88383 1.89812 1.84813 1.89823 1.98545 1.96249 1.88357 1.88095 1.84890 1.99471 1.91901 1.92212 1.88074 1.89101 1.85023 -0.08609 3.13372 3.05727 -0.00611 -0.69525 1.24562 -2.90680 2.44470 -1.89762 0.23315 -2.13312 -0.02520 2.09031 1.01029 3.11821 -1.04946 0.81156 -1.30586 2.88716 -2.40633 1.75943 -0.33073 0.75074 -2.68999 -1.38936 1.45309 2.96250 -0.47823 -0.74958 2.44602 1.35667 -1.73092 -2.92506 0.27054 -0.72750 2.47135 1.37592 -1.70842 -2.84964 0.34920 1.21364 -1.91186 -0.92776 2.22992 -2.95745 0.20024 -0.02607 3.04991 -2.85895 0.21703 -3.01456 1.16896 -0.93279 -0.18709 -2.28676 1.89469 -0.23815 2.89777 2.84950 -0.29777 -0.05224 3.07155 3.09569 -0.06371 2.93453 -1.22015 0.81726 -0.21277 1.91574 -2.33004 3.09449 0.97707 -1.05552 -0.03024 -2.14766 2.10293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000310 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.533261e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 13 6 10 12 6 16 7 9 11 10 15 17 19 20 21 22 23 24 25 26 27 28 29 30 1.3385 1.5027 1.4932 1.5088 1.096 1.5195 1.5164 1.1002 1.5599 1.5163 1.0993 1.3933 1.4903 1.2509 1.503 1.2317 1.3593 1.5023 1.4964 1.1045 1.1008 1.1045 1.0971 1.1046 1.1001 1.1021 1.1086 1.111 1.0973 1.1043 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 6 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 19 19 20 9 9 9 22 22 23 5 5 5 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 13 8 13 13 6 10 12 10 12 12 6 16 16 5 7 7 9 11 11 10 15 15 9 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.7684 125.3463 118.8852 117.8329 122.1879 119.8281 113.6702 116.2404 111.3526 96.8699 111.3305 106.4233 112.0411 108.4089 111.0511 109.7943 106.4734 109.0309 117.003 118.819 121.8096 113.1848 117.4646 129.2517 120.7733 119.629 119.5259 123.5836 112.3742 124.0413 120.6203 114.6394 124.7333 110.9024 111.9963 111.2716 108.0334 106.2282 108.1703 113.1548 111.5718 109.2449 107.9349 108.7539 105.8913 108.7605 113.7582 112.4425 107.9205 107.7702 105.9344 114.2881 109.9514 110.1288 107.7591 108.3464 106.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 8 8 13 13 1 1 5 5 13 13 2 2 10 10 12 12 2 2 6 6 12 12 3 3 16 16 3 3 3 6 6 6 3 3 11 11 8 8 15 15 8 8 8 10 10 10 4 4 4 9 9 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 16 16 16 16 16 16 9 9 9 9 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 4 18 4 18 5 8 13 5 8 13 19 20 21 19 20 21 6 10 12 6 10 12 6 16 6 16 6 16 9 11 9 11 9 11 5 7 5 7 5 7 9 17 9 17 9 17 4 7 4 7 25 26 27 25 26 27 10 15 10 15 4 17 4 17 22 23 24 22 23 24 28 29 30 28 29 -4.9317 179.5487 175.1702 -0.3494 -39.8354 71.3685 -166.5478 140.0697 -108.7264 13.3573 -122.2195 -1.4445 119.7654 57.8853 178.6603 -60.1298 46.4991 -74.8197 165.422 -137.8715 100.8097 -18.9486 43.0145 -154.1248 -79.6048 83.2559 169.7386 -27.4007 -42.9491 140.146 77.7297 -99.1752 -167.5951 15.5 -41.6831 141.5974 78.8345 -97.8849 -163.2727 20.0079 69.5334 -109.5457 -53.1594 127.7614 -169.4515 11.4693 -1.4933 174.7471 -163.8055 12.435 -172.7247 66.973 -53.4479 -10.7222 -131.0245 108.5546 -13.6444 166.0329 163.2637 -17.0591 -2.9911 175.9904 177.369 -3.6495 168.1445 -69.9026 46.8341 -12.18 109.773 -133.4904 177.3045 55.9847 -60.4744 -1.7312 -123.0511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344215320 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 0 188.13789999999995 AuxInfo=1/0/N:14,17,15,16,2,1,10,9,5,4,3,6,8,7,11/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1/rA:30C3C3CCC3C3O1C3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s4;s3;s1;s9;s5;s10;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.337445 0.000000 1.515609 2.417502 0.000000 2.448881 1.505677 2.720957 0.000000 2.513601 2.874359 1.538531 2.566105 0.000000 2.856753 2.459740 2.525663 1.530816 1.517127 0.000000 3.995205 3.468222 3.669694 2.402838 2.398620 1.206770 0.000000 2.465908 3.046715 1.521094 3.013150 2.551766 3.196835 4.319705 0.000000 3.163904 3.108043 2.617599 2.536455 3.143081 3.101486 4.075727 1.489424 0.000000 3.171606 2.563664 3.022417 1.519668 3.130117 2.438414 3.256874 2.508264 1.360842 0.000000 3.340476 4.128356 2.368846 4.225383 3.490738 4.354399 5.444897 1.218695 2.348225 3.589920 0.000000 3.347875 2.155377 3.792328 1.096268 3.463126 2.126472 2.504424 4.079075 3.399749 2.135973 5.283687 0.000000 2.158431 3.331153 1.097925 3.805091 2.161278 3.456172 4.510964 2.093610 3.471399 4.074601 2.402528 4.861630 0.000000 1.489498 2.515527 2.584819 3.871616 3.736579 4.275373 5.359799 3.474678 4.391922 4.559602 3.973312 4.660295 2.634782 0.000000 4.543117 4.533299 3.914849 3.939072 4.472288 4.488115 5.336962 2.491546 1.500324 2.525690 2.703862 4.657957 4.571142 5.610825 0.000000 3.184063 3.677188 2.539553 3.681579 1.524811 2.490417 2.930150 3.873621 4.643684 4.559499 4.644831 4.395373 2.656325 4.007141 5.975065 0.000000 4.571299 3.723221 4.502920 2.507158 4.401782 3.402142 3.810037 3.902419 2.521796 1.493923 4.869774 2.468470 5.555247 5.931576 3.035726 5.778288 0.000000 2.133305 1.093553 3.449393 2.247015 3.901443 3.333948 4.165476 4.043443 3.995237 3.317696 5.062003 2.433983 4.269731 2.805645 5.328189 4.516688 4.211318 0.000000 2.141360 3.235505 2.850532 4.477625 4.255144 4.943921 6.098282 3.348553 4.386190 4.841176 3.522267 5.350244 2.693259 1.103351 5.383424 4.683717 6.228326 3.585856 0.000000 2.155752 2.678835 3.523907 4.174391 4.550580 4.807721 5.821805 4.323665 5.008336 4.976338 4.885656 4.760518 3.712860 1.099399 6.220587 4.780828 6.208351 2.513496 1.787689 0.000000 2.144670 3.235731 2.875878 4.489204 3.800543 4.554847 5.541013 4.040792 5.123825 5.305451 4.463007 5.275399 2.608711 1.103208 6.376403 3.655975 6.715445 3.563625 1.767047 1.789375 0.000000 5.223775 4.959378 4.776227 4.210123 5.203806 4.929046 5.646653 3.452867 2.177247 2.698262 3.779288 4.703714 5.538662 6.339188 1.095629 6.727485 2.635266 5.622435 6.174917 6.820777 7.176076 0.000000 4.685705 4.856026 4.162339 4.577665 5.030083 5.226813 6.189657 2.664778 2.138044 3.288687 2.484049 5.355901 4.651460 5.504378 1.099858 6.468655 3.914763 5.582707 5.073307 6.098872 6.311575 1.781270 0.000000 5.138790 5.254933 4.216305 4.549105 4.579636 4.765441 5.507304 2.827422 2.157645 3.199763 2.825036 5.301026 4.737321 6.228115 1.102870 6.038453 3.667289 6.150319 5.987982 6.957155 6.865494 1.782112 1.759320 0.000000 4.117127 4.364085 3.490956 4.089344 2.164370 2.678763 2.633825 4.689955 5.250265 4.999501 5.508842 4.610798 3.701150 5.025764 6.546569 1.099374 6.027570 5.146296 5.753515 5.717462 4.677830 7.211396 7.168242 6.530369 0.000000 2.881497 3.338557 2.785852 3.696865 2.178178 2.805553 3.290896 4.267359 5.036885 4.824192 5.086213 4.312039 2.918549 3.468524 6.461254 1.101472 6.055109 3.978724 4.318356 4.080330 3.019374 7.175348 6.878293 6.686296 1.781461 0.000000 3.675009 4.449185 2.817549 4.579269 2.172153 3.451058 3.937473 4.087663 5.105531 5.278453 4.594253 5.390517 2.492634 4.235635 6.314319 1.099868 6.573559 5.314940 4.738898 5.131404 3.707303 7.178785 6.698527 6.264419 1.785186 1.785019 0.000000 5.323131 4.629965 5.077518 3.483489 5.059277 4.247714 4.649800 4.189056 2.708703 2.184615 4.955235 3.558190 6.056112 6.644384 2.635702 6.511619 1.095388 5.163860 6.793934 6.984861 7.452760 1.933693 3.544523 3.166707 6.770837 6.896158 7.209032 0.000000 4.797923 3.764838 5.056467 2.795802 5.089300 3.992622 4.398577 4.543693 3.225536 2.142216 5.516605 2.466967 6.126947 6.037410 3.738287 6.383373 1.103543 3.965299 6.367370 6.119679 6.903383 3.227169 4.434974 4.535514 6.668348 6.489451 7.234687 1.787717 0.000000 5.018277 4.108901 4.870676 2.683813 4.410218 3.205811 3.254691 4.500240 3.251587 2.127530 5.534930 2.395342 5.928825 6.451972 3.861904 5.659340 1.103354 4.599583 6.879461 6.742885 7.120767 3.514411 4.837554 4.280461 5.706065 5.985890 6.528662 1.780541 1.763729 0.000000 0.7562068 0.6426873 0.4915403 -10.21019 -10.20754 -10.20689 -10.20476 -10.20395 -10.20015 -10.19530 -10.18957 -10.17886 -10.13379 -1.01590 -0.98185 -0.84330 -0.79807 -0.74378 -0.72718 -0.70881 -0.67610 -0.65192 -0.62470 -0.56697 -0.56150 -0.51394 -0.47882 -0.47466 -0.45804 -0.43890 -0.41972 -0.40940 -0.40299 -0.39968 -0.39639 -0.39179 -0.38094 -0.37354 -0.37111 -0.36815 -0.35834 -0.35726 -0.34107 -0.33838 -0.33030 -0.30605 -0.29679 -0.29242 -0.24922 -0.23177 -0.20704 -0.17646 -0.11119 -0.00918 0.04447 0.09094 0.10025 0.10640 0.10889 0.12014 0.13162 0.14546 0.15632 0.16053 0.16775 0.16920 0.17899 0.18698 0.19956 0.20685 0.21390 0.21744 0.22676 0.24288 0.26928 0.27572 0.29287 0.30096 0.30183 0.32292 0.33240 0.34628 0.35062 0.39290 0.40662 0.41198 0.43478 0.44339 0.45209 0.46717 0.47874 0.48497 0.49265 0.52002 0.53188 0.54605 0.54979 0.55464 0.57329 0.58211 0.59108 0.60740 0.62762 0.63731 0.64407 0.64873 0.66367 0.66895 0.68313 0.68605 0.69330 0.69483 0.70145 0.70421 0.70576 0.71212 0.71533 0.71879 0.72030 0.72787 0.73134 0.73465 0.73803 0.74000 0.74226 0.75458 0.76055 0.76395 0.77618 0.78037 0.78583 0.79602 0.81175 0.81451 0.82564 0.83097 0.84498 0.85080 0.88731 0.91174 0.92644 0.93286 0.94741 0.95582 0.98060 0.99004 1.00971 1.01825 1.04073 1.12064 1.15148 1.16688 1.17075 1.19198 1.22153 1.24561 1.27104 1.28054 1.28363 1.29142 1.32629 1.35846 1.40302 1.41987 1.43275 1.47496 1.49061 1.49686 1.51853 1.53898 1.55584 1.56107 1.56895 1.57514 1.58915 1.59464 1.59539 1.62633 1.64132 1.65324 1.67059 1.68942 1.69869 1.71239 1.75526 1.76217 1.77979 1.79353 1.80609 1.81751 1.82854 1.83385 1.83530 1.84074 1.84275 1.85037 1.86105 1.86985 1.87475 1.88145 1.88490 1.90704 1.91075 1.92229 1.93783 1.94297 1.96029 1.96712 2.00572 2.01592 2.02241 2.04492 2.06619 2.06936 2.07762 2.08706 2.11288 2.12067 2.13159 2.14804 2.16467 2.17569 2.19303 2.19752 2.21631 2.24332 2.24968 2.27120 2.31633 2.33711 2.34826 2.35142 2.38435 2.39940 2.41618 2.43475 2.44569 2.46658 2.47674 2.51074 2.54124 2.55069 2.55627 2.56850 2.58130 2.61658 2.66297 2.67781 2.68497 2.69344 2.71637 2.73340 2.74310 2.76991 2.77714 2.78086 2.80212 2.81886 2.82555 2.85547 2.86857 2.87576 2.93335 2.95364 2.96601 2.97250 2.98712 2.99856 3.00990 3.03137 3.03824 3.05554 3.07837 3.13061 3.14923 3.21310 3.24701 3.27866 3.34235 3.47445 3.48373 3.69192 3.73745 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 C C C C C C O C C C O H H C C C C H H H H H H H H H H H H H -0.167196 -0.103856 0.008714 0.027666 -0.427558 0.074509 -0.341498 0.144912 -0.184375 -0.170590 -0.280706 -0.014782 -0.027482 0.031881 0.012949 -0.011691 0.008803 0.009974 0.048064 0.033488 0.050828 0.031886 0.039281 0.045936 0.014152 -0.020739 0.005531 0.043724 0.059319 0.058856 -1.00000 3.3890 -2.1995 6.4546 7.6148 -96.0390 -117.5004 -100.8364 11.3144 -3.1920 2.4089 8.7530 -12.7085 3.9555 11.3144 -3.1920 2.4089 28.3063 -20.5868 12.8850 7.6898 -3.4458 6.2065 7.0743 2.2558 27.1184 -5.9254 -1843.3193 -1475.5764 -730.0418 27.7339 -17.7744 57.2288 0.2166 -22.0648 15.1183 -521.2413 -433.3860 -354.6434 8.2364 2.4031 11.2803 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:14,17,15,16,2,1,10,9,5,4,3,6,8,7,11/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1/rA:30C3C3CCC3C3O1C3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s4;s3;s1;s9;s5;s10;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.338496 0.000000 1.502748 2.408047 0.000000 2.440072 1.508822 2.698797 0.000000 2.529964 2.841618 1.519529 2.466990 0.000000 2.920498 2.544890 2.484510 1.559934 1.393299 0.000000 4.135530 3.595432 3.694159 2.407882 2.389855 1.250862 0.000000 2.563781 3.137849 1.516444 2.964283 2.271525 2.928937 4.010861 0.000000 3.104526 3.075225 2.625068 2.499355 3.033590 2.992456 3.896728 1.503020 0.000000 3.066744 2.453748 3.049284 1.516349 3.137365 2.516897 3.275091 2.523306 1.359315 0.000000 3.600266 4.339699 2.379835 4.162374 3.043076 3.912195 4.875229 1.231727 2.366630 3.598102 0.000000 3.346310 2.162510 3.763483 1.099261 3.345876 2.148089 2.477848 4.035977 3.380633 2.143536 5.217109 0.000000 2.161597 3.328892 1.100151 3.784638 2.176111 3.407235 4.542028 2.110286 3.490698 4.105677 2.453292 4.831143 0.000000 1.493150 2.516643 2.579834 3.866709 3.803746 4.367826 5.562401 3.616530 4.303559 4.402620 4.401645 4.669685 2.653475 0.000000 4.440540 4.476145 3.907376 3.915959 4.384354 4.396905 5.153912 2.497029 1.502337 2.528064 2.724782 4.664088 4.571998 5.440539 0.000000 3.860774 4.324654 2.590977 3.866367 1.490293 2.520162 2.994804 3.059888 4.021786 4.364442 3.300201 4.653273 2.709001 4.935457 5.121066 0.000000 4.343926 3.471204 4.530916 2.535807 4.551995 3.683731 4.103399 3.926019 2.530734 1.496358 4.891239 2.530341 5.585716 5.566754 3.053923 5.735167 0.000000 2.134449 1.096044 3.440409 2.263403 3.894407 3.464172 4.356673 4.154111 3.934649 3.146837 5.346652 2.471480 4.269963 2.801262 5.224849 5.367733 3.792384 0.000000 2.150837 3.246774 2.860206 4.463761 4.301534 4.991716 6.231993 3.535112 4.282928 4.659173 4.098767 5.355638 2.744342 1.104470 5.171971 5.320065 5.805977 3.584590 0.000000 2.161565 2.680854 3.518821 4.174495 4.614022 4.929569 6.058919 4.482662 4.906700 4.775401 5.359651 4.781448 3.730558 1.100754 6.025668 5.852023 5.726071 2.507722 1.784443 0.000000 2.155430 3.238223 2.881794 4.505730 3.935618 4.689128 5.824517 4.148274 5.069524 5.213785 4.794187 5.296360 2.621051 1.104454 6.249210 4.839691 6.467239 3.562158 1.766768 1.785976 0.000000 5.170813 4.951899 4.781758 4.210243 5.088915 4.828194 5.405165 3.460142 2.180995 2.706687 3.780441 4.737655 5.549961 6.232783 1.097066 5.865670 2.661080 5.580101 6.034042 6.697716 7.101698 0.000000 4.566292 4.758173 4.196151 4.523063 4.991606 5.151941 6.040328 2.856419 2.167362 3.198823 2.949833 5.315762 4.718876 5.296413 1.104607 5.776912 3.680570 5.406921 4.830211 5.836483 6.156005 1.780461 0.000000 4.992754 5.187022 4.148496 4.546957 4.484600 4.679354 5.350619 2.640955 2.134638 3.294368 2.411666 5.343668 4.650524 5.995650 1.100082 4.901752 3.937878 6.047774 5.687078 6.713972 6.676274 1.785989 1.759486 0.000000 4.630855 4.837875 3.501405 4.116438 2.119460 2.591313 2.564321 3.869375 4.550779 4.688512 4.162185 4.695612 3.770350 5.812168 5.627677 1.102115 5.906666 5.831046 6.288512 6.646188 5.733343 6.222456 6.419966 5.386342 0.000000 4.150258 4.804751 2.978390 4.627862 2.186577 3.338332 3.828493 3.749504 4.901362 5.267738 3.882207 5.413931 2.729357 4.957956 6.013353 1.108580 6.684118 5.788379 5.362690 5.902570 4.617067 6.832525 6.554050 5.788749 1.787592 0.000000 4.317223 4.886850 2.864354 4.381681 2.172397 3.200975 3.702338 2.834059 3.867786 4.514130 2.675279 5.251266 2.851377 5.342661 4.691204 1.110956 5.868114 5.973780 5.512490 6.331381 5.324344 5.490787 5.325176 4.263560 1.787807 1.771837 0.000000 5.040561 4.340576 5.111167 3.508542 5.263761 4.550338 4.982272 4.223712 2.724884 2.189507 4.994909 3.619433 6.093976 6.172847 2.658061 6.341393 1.097310 4.675557 6.234200 6.365989 7.121281 1.950520 3.203695 3.559545 6.556074 7.319898 6.297227 0.000000 4.372155 3.340255 4.908033 2.766452 5.071326 4.177181 4.650607 4.533813 3.255822 2.141568 5.588363 2.554334 5.959329 5.430190 3.851723 6.391346 1.104317 3.332135 5.727844 5.375299 6.385817 3.507327 4.254282 4.836467 6.607926 7.254227 6.636193 1.778434 0.000000 4.998102 4.019421 5.084720 2.803407 4.776789 3.685844 3.754443 4.560845 3.244302 2.143810 5.504394 2.470154 6.163973 6.322972 3.790236 5.844860 1.104316 4.337810 6.675626 6.490097 7.138833 3.296733 4.577929 4.499967 5.807873 6.841191 6.044460 1.785061 1.764014 0.000000 0.6850108 0.6158877 0.5865188 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 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. 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 1 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9018 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=848643411. 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= 40755 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 1.67D-01 1.28D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 1.94D-02 2.49D-02. 87 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 2.18D-04 2.52D-03. 87 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 1.04D-06 1.18D-04. 87 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 2.39D-09 4.83D-06. 74 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 3.37D-12 1.89D-07. 33 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 4.46D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 542 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 198.472 10.860 274.317 13.052 43.309 193.559 1.33334533e+00 -8.65365913e-01 2.53942715e+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 6 6 6 6 6 6 8 6 6 6 8 1 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002960316 -0.003757347 0.003454716 0.001878678 -0.000015917 0.003817639 0.000176428 0.012406778 -0.005307701 0.010107114 -0.006083144 0.003758102 0.017369419 0.030694108 0.036378682 -0.027427006 -0.073181060 -0.050595675 -0.001298886 0.048825036 0.004524469 -0.007165879 0.006930763 0.004216241 0.000606524 -0.003478421 0.002128074 -0.006531076 0.001034468 0.003494261 0.004578060 -0.007363415 -0.003684130 0.000824903 0.000721565 0.000776596 -0.000143274 -0.002975761 0.000827419 0.000067032 0.000838296 0.001421598 -0.000488348 0.000289509 -0.000633933 0.019489586 -0.003693884 -0.007575314 0.000473331 0.000084787 -0.000054777 -0.000073102 -0.000365562 0.001126144 -0.000208653 -0.000521394 0.000079800 -0.001027115 -0.000693310 0.001187084 -0.000425879 -0.000316600 -0.000027977 0.000752215 0.000190047 0.000029544 0.000272914 -0.000601982 -0.000198306 0.000704918 -0.000153908 -0.000595383 -0.001593933 0.001230585 -0.000217521 -0.009320719 0.000115904 0.004288539 -0.005515946 -0.000578674 -0.002245648 0.000851137 0.000214185 -0.000188090 0.000420844 0.000195070 0.000136644 -0.000313603 0.000009275 -0.000321098 0.073181060 0.012878641 (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 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 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 -653.741006572188 -653.741016830279 -0.000010258091 -653.741016864257 -0.000000033978 -653.741017021810 -0.000000157553 -653.741017023388 -0.000000001578 -653.741017024391 -0.000000001003 -653.741017024428 -0.000000000036 -653.741017024430 -0.000000000002 -653.741017024437 -0.000000000008 -653.741017024 9 6.470467383303e+02 -3.587741214714e+03 1.261983246556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294779210 LenY= 4294688769 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 0.000 201.907 1.745 283.160 14.605 44.200 206.498 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT17038.200S 2023-01-25T23:05:36.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 C C C C C C O C C C O C C C C -0.167196 -0.093882 -0.018769 0.012884 -0.427558 0.074509 -0.341498 0.144912 -0.184375 -0.170590 -0.280706 0.164261 0.130052 -0.012747 0.170702 -1.00000 -10.20744 -10.20712 -10.20404 -10.20170 -10.19870 -10.19834 -10.19757 -10.19731 -10.18385 -10.15502 -0.99741 -0.94463 -0.84197 -0.79315 -0.74748 -0.73454 -0.70456 -0.67715 -0.65028 -0.62567 -0.58505 -0.55603 -0.51864 -0.47353 -0.46586 -0.45304 -0.44465 -0.41363 -0.40622 -0.40009 -0.39998 -0.38943 -0.38842 -0.38041 -0.37709 -0.36641 -0.36510 -0.35181 -0.34685 -0.34664 -0.33324 -0.32137 -0.30887 -0.29720 -0.28486 -0.24768 -0.22400 -0.19918 -0.17293 -0.12647 0.00294 0.05242 0.09731 0.10346 0.10761 0.11979 0.12112 0.13722 0.14515 0.15588 0.16014 0.16900 0.17298 0.17851 0.19003 0.19103 0.20563 0.20830 0.22354 0.23028 0.25147 0.27331 0.28015 0.28837 0.29594 0.30248 0.31771 0.33652 0.35131 0.36189 0.38763 0.39615 0.41657 0.43726 0.44775 0.45852 0.48435 0.48855 0.49299 0.51081 0.51931 0.52379 0.53218 0.53879 0.56254 0.57158 0.58419 0.59467 0.60297 0.61538 0.62901 0.64118 0.64464 0.66088 0.67412 0.68332 0.68652 0.69286 0.69983 0.70251 0.70670 0.71075 0.71408 0.71540 0.72045 0.72411 0.72688 0.73081 0.73432 0.73978 0.74501 0.74730 0.75172 0.75727 0.76848 0.77477 0.78436 0.79002 0.79322 0.79918 0.80763 0.83646 0.84859 0.85813 0.87131 0.89533 0.90667 0.92409 0.93821 0.94396 0.97801 0.99056 1.00946 1.02069 1.05368 1.07758 1.10962 1.14792 1.16798 1.18765 1.19587 1.21920 1.23039 1.27117 1.28933 1.29319 1.31778 1.33811 1.34880 1.38737 1.39267 1.46859 1.48666 1.49281 1.51629 1.52856 1.54964 1.55756 1.56607 1.57171 1.57343 1.58767 1.59077 1.59825 1.62120 1.62354 1.65113 1.67245 1.68420 1.72554 1.73785 1.75954 1.76345 1.77845 1.78051 1.80319 1.81382 1.82346 1.82782 1.84052 1.84365 1.84901 1.85504 1.85575 1.86894 1.87440 1.88538 1.88870 1.90390 1.90771 1.92380 1.92788 1.95141 1.97191 1.98817 1.99245 2.01157 2.02641 2.07206 2.07599 2.08087 2.09274 2.10189 2.12170 2.13001 2.13511 2.15040 2.16269 2.17639 2.19081 2.21238 2.22905 2.25300 2.25968 2.27131 2.30379 2.32557 2.33300 2.37360 2.39043 2.40973 2.43174 2.44792 2.45174 2.46708 2.48628 2.49678 2.51283 2.54161 2.55758 2.58501 2.61593 2.62824 2.64876 2.67107 2.68655 2.68959 2.71654 2.73567 2.75102 2.76187 2.76533 2.78851 2.79779 2.81285 2.83658 2.85287 2.86624 2.89603 2.93970 2.96208 2.96462 2.97777 2.99781 3.00488 3.00919 3.03155 3.04471 3.05716 3.09441 3.13604 3.14858 3.20330 3.23831 3.27167 3.35331 3.45847 3.48541 3.69848 3.72546 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 C C C C C C O C C C O H H C C C C H H H H H H H H H H H H H -0.092381 -0.134604 0.066432 -0.002006 -0.422613 0.127277 -0.411925 0.101169 -0.164638 -0.176691 -0.321848 -0.024574 -0.025685 0.021325 0.004844 0.023154 0.009089 0.008220 0.048815 0.033878 0.050757 0.031817 0.039599 0.042025 0.009019 0.006751 0.009918 0.036715 0.049624 0.056538 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 C C C C C C O C C C O C C C C -0.092381 -0.126384 0.040747 -0.026580 -0.422613 0.127277 -0.411925 0.101169 -0.164638 -0.176691 -0.321848 0.154775 0.118286 0.048842 0.151966 -1.00000 1.65951425e+00 -1.66863187e+00 2.16699255e+00 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'] 4.2181 -4.2412 5.5079 8.1313 -97.3647 -116.6474 -100.9435 10.1293 -1.8093 -0.8982 7.6205 -11.6622 4.0417 10.1293 -1.8093 -0.8982 48.9183 -68.9724 9.9851 29.1255 -16.1160 0.0723 15.7018 5.3617 23.2713 -2.3844 -1520.5197 -1307.9677 -1116.5693 -4.3824 -21.1729 27.5210 24.1291 -25.2857 -5.2623 -450.9126 -454.4210 -403.0550 8.2256 -13.2672 -1.2314 0 -653.741017 4.492E-9 6.557E-6 5.6656424,-8.6705292,3.0048867,7.5308685,-1.3451372,-0.6677674 C01 [X(C13H15O2)] 1.4693877 -1.5430452 2.2297221 0.|0.|0.|0.|0.|0. -0.000003282 0.000007861 0.000001855 -0.000001708 0.000008067 -0.000002326 -0.000000551 0.000003859 -0.000000563 0.000001076 0.000003945 -0.000006065 0.000002409 0.000004612 -0.000004624 0.000003877 -0.000001603 -0.000006531 0.000009598 -0.000000822 -0.000012043 -0.000000720 -0.000005026 0.000005834 0.000000058 -0.000005314 -0.000000266 0.000004894 -0.000002169 0.000001718 0.000001930 -0.000005026 0.000006130 0.000004147 0.000004203 -0.000007945 -0.000003184 0.000003265 0.000002648 -0.000008433 0.000012254 0.000003975 -0.000003670 -0.000008327 0.000006192 0.000006375 -0.000003153 -0.000006882 0.000001731 -0.000002833 0.000000597 -0.000003405 0.000012007 -0.000002442 -0.000010833 0.000009976 0.000008180 -0.000009992 0.000015889 0.000003714 -0.000008483 0.000014556 0.000002587 -0.000001471 -0.000015042 0.000004692 -0.000004793 -0.000014243 0.000010209 -0.000000579 -0.000017222 0.000010034 0.000009304 -0.000003036 -0.000009135 0.000003965 0.000001037 -0.000006140 0.000004033 -0.000006045 -0.000003155 0.000001111 -0.000006742 0.000004946 0.000000846 -0.000000128 -0.000000782 0.000005748 -0.000004801 -0.000004412 188.13789999999995 AuxInfo=1/0/N:14,17,15,16,2,1,10,9,5,4,3,6,8,7,11/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1/rA:30C3C3CCC3C3O1C3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s4;s3;s1;s9;s5;s10;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-4-28 WTGUO Title Card Required ES64L-G16RevC.01 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 0 188.13789999999995 AuxInfo=1/0/N:14,17,15,16,2,1,10,9,5,4,3,6,8,7,11/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.1,15.1/rA:30C3C3CCC3C3O1C3C3C3O1HHCCCCHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s6;s3;s8;s4s9;s8;s4;s3;s1;s9;s5;s10;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/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 12 12 12 12 12 12 16 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 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 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 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_18885457/Gau-1299745.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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 13 6 10 12 6 16 7 9 11 10 15 17 19 20 21 22 23 24 25 26 27 28 29 30 1.3385 1.5027 1.4932 1.5088 1.096 1.5195 1.5164 1.1002 1.5599 1.5163 1.0993 1.3933 1.4903 1.2509 1.503 1.2317 1.3593 1.5023 1.4964 1.1045 1.1008 1.1045 1.0971 1.1046 1.1001 1.1021 1.1086 1.111 1.0973 1.1043 1.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 6 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 19 19 20 9 9 9 22 22 23 5 5 5 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 13 8 13 13 6 10 12 10 12 12 6 16 16 5 7 7 9 11 11 10 15 15 9 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.7684 125.3463 118.8852 117.8329 122.1879 119.8281 113.6702 116.2404 111.3526 96.8699 111.3305 106.4233 112.0411 108.4089 111.0511 109.7943 106.4734 109.0309 117.003 118.819 121.8096 113.1848 117.4646 129.2517 120.7733 119.629 119.5259 123.5836 112.3742 124.0413 120.6203 114.6394 124.7333 110.9024 111.9963 111.2716 108.0334 106.2282 108.1703 113.1548 111.5718 109.2449 107.9349 108.7539 105.8913 108.7605 113.7582 112.4425 107.9205 107.7702 105.9344 114.2881 109.9514 110.1288 107.7591 108.3464 106.0104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 8 8 13 13 1 1 5 5 13 13 2 2 10 10 12 12 2 2 6 6 12 12 3 3 16 16 3 3 3 6 6 6 3 3 11 11 8 8 15 15 8 8 8 10 10 10 4 4 4 9 9 9 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 16 16 16 16 16 16 9 9 9 9 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 4 18 4 18 5 8 13 5 8 13 19 20 21 19 20 21 6 10 12 6 10 12 6 16 6 16 6 16 9 11 9 11 9 11 5 7 5 7 5 7 9 17 9 17 9 17 4 7 4 7 25 26 27 25 26 27 10 15 10 15 4 17 4 17 22 23 24 22 23 24 28 29 30 28 29 30 -4.9317 179.5487 175.1702 -0.3494 -39.8354 71.3685 -166.5478 140.0697 -108.7264 13.3573 -122.2195 -1.4445 119.7654 57.8853 178.6603 -60.1298 46.4991 -74.8197 165.422 -137.8715 100.8097 -18.9486 43.0145 -154.1248 -79.6048 83.2559 169.7386 -27.4007 -42.9491 140.146 77.7297 -99.1752 -167.5951 15.5 -41.6831 141.5974 78.8345 -97.8849 -163.2727 20.0079 69.5334 -109.5457 -53.1594 127.7614 -169.4515 11.4693 -1.4933 174.7471 -163.8055 12.435 -172.7247 66.973 -53.4479 -10.7222 -131.0245 108.5546 -13.6444 166.0329 163.2637 -17.0591 -2.9911 175.9904 177.369 -3.6495 168.1445 -69.9026 46.8341 -12.18 109.773 -133.4904 177.3045 55.9847 -60.4744 -1.7312 -123.0511 120.4898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00196 0.00225 0.00305 0.00619 0.00717 0.00870 0.00951 0.01107 0.01419 0.01527 0.01971 0.02064 0.02654 0.03586 0.04089 0.04316 0.04797 0.05130 0.05226 0.05337 0.05378 0.05430 0.05488 0.05536 0.05594 0.05642 0.05817 0.08070 0.08382 0.10269 0.10644 0.11107 0.11396 0.11675 0.11710 0.11800 0.12784 0.13133 0.13660 0.13958 0.13983 0.14683 0.15050 0.16203 0.16713 0.17091 0.17958 0.18295 0.18758 0.20003 0.20808 0.24554 0.25296 0.25792 0.27216 0.27785 0.29685 0.31420 0.31912 0.32216 0.32690 0.33025 0.33301 0.33444 0.33502 0.33624 0.33893 0.34077 0.34157 0.34322 0.34455 0.34807 0.34854 0.35201 0.35542 0.35715 0.36047 0.38594 0.40838 0.54570 0.59673 0.71475 0.78782 Angle between quadratic step and forces= 84.03 degrees. 1 2 0.00016431 0.00000003 0.00000003 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 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 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 2.52939 2.83978 2.82165 2.85126 2.07122 2.87149 2.86566 2.07898 2.94785 2.86548 2.07730 2.63295 2.81625 2.36379 2.84030 2.32763 2.56873 2.83901 2.82771 2.08715 2.08012 2.08711 2.07315 2.08741 2.07885 2.08269 2.09491 2.09940 2.07362 2.08686 2.08686 2.02054 2.18771 2.07494 2.05657 2.13258 2.09139 1.98392 2.02878 1.94347 1.69070 1.94308 1.85744 1.95549 1.89209 1.93821 1.91627 1.85831 1.90295 2.04209 2.07378 2.12598 1.97545 2.05014 2.25587 2.10789 2.08792 2.08612 2.15694 1.96130 2.16493 2.10522 2.00083 2.17701 1.93561 1.95470 1.94206 1.88554 1.85403 1.88793 1.97492 1.94730 1.90668 1.88382 1.89811 1.84815 1.89823 1.98545 1.96249 1.88357 1.88095 1.84890 1.99470 1.91901 1.92211 1.88075 1.89100 1.85023 -0.08607 3.13372 3.05730 -0.00610 -0.69526 1.24562 -2.90681 2.44468 -1.89763 0.23313 -2.13313 -0.02521 2.09030 1.01029 3.11821 -1.04946 0.81156 -1.30585 2.88716 -2.40631 1.75946 -0.33072 0.75075 -2.68998 -1.38937 1.45309 2.96250 -0.47823 -0.74960 2.44601 1.35664 -1.73093 -2.92509 0.27053 -0.72751 2.47134 1.37592 -1.70841 -2.84965 0.34920 1.21359 -1.91193 -0.92781 2.22986 -2.95749 0.20018 -0.02606 3.04991 -2.85894 0.21703 -3.01461 1.16890 -0.93284 -0.18714 -2.28681 1.89464 -0.23814 2.89782 2.84949 -0.29774 -0.05221 3.07161 3.09567 -0.06370 2.93467 -1.22003 0.81741 -0.21258 1.91590 -2.32985 3.09455 0.97712 -1.05548 -0.03022 -2.14765 2.10294 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 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 -0.00002 0.00001 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 0.00001 -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 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00008 0.00006 0.00007 0.00005 0.00006 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00010 0.00016 0.00010 0.00016 0.00008 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00003 -0.00012 -0.00001 -0.00010 -0.00007 -0.00014 0.00003 -0.00004 -0.00051 -0.00047 -0.00052 -0.00060 -0.00056 -0.00061 -0.00010 -0.00007 -0.00007 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 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 0.00001 -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 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00008 0.00006 0.00007 0.00005 0.00006 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00010 0.00016 0.00010 0.00016 0.00008 0.00014 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00003 -0.00012 -0.00001 -0.00010 -0.00007 -0.00014 0.00003 -0.00004 -0.00051 -0.00047 -0.00052 -0.00060 -0.00056 -0.00061 -0.00010 -0.00007 -0.00007 -0.00004 -0.00001 -0.00001 2.52939 2.83978 2.82165 2.85126 2.07122 2.87149 2.86566 2.07898 2.94783 2.86549 2.07730 2.63295 2.81624 2.36379 2.84029 2.32763 2.56873 2.83900 2.82770 2.08715 2.08012 2.08711 2.07315 2.08742 2.07884 2.08269 2.09491 2.09940 2.07362 2.08686 2.08686 2.02054 2.18770 2.07494 2.05657 2.13258 2.09140 1.98393 2.02879 1.94347 1.69066 1.94309 1.85745 1.95549 1.89205 1.93821 1.91630 1.85831 1.90295 2.04208 2.07379 2.12598 1.97546 2.05015 2.25585 2.10789 2.08792 2.08612 2.15694 1.96128 2.16495 2.10521 2.00084 2.17702 1.93561 1.95470 1.94206 1.88554 1.85403 1.88793 1.97494 1.94731 1.90664 1.88383 1.89814 1.84813 1.89822 1.98546 1.96249 1.88357 1.88095 1.84891 1.99470 1.91900 1.92213 1.88074 1.89101 1.85023 -0.08610 3.13372 3.05726 -0.00611 -0.69523 1.24560 -2.90680 2.44472 -1.89763 0.23316 -2.13312 -0.02520 2.09032 1.01029 3.11821 -1.04946 0.81156 -1.30586 2.88717 -2.40634 1.75942 -0.33073 0.75073 -2.69000 -1.38938 1.45308 2.96250 -0.47823 -0.74952 2.44607 1.35671 -1.73089 -2.92502 0.27057 -0.72750 2.47135 1.37590 -1.70844 -2.84965 0.34920 1.21368 -1.91178 -0.92771 2.23001 -2.95741 0.20031 -0.02607 3.04991 -2.85895 0.21703 -3.01455 1.16897 -0.93278 -0.18707 -2.28674 1.89470 -0.23817 2.89770 2.84948 -0.29784 -0.05228 3.07147 3.09570 -0.06373 2.93417 -1.22050 0.81689 -0.21318 1.91534 -2.33045 3.09445 0.97705 -1.05555 -0.03025 -2.14765 2.10293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000948 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.144386e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 3 4 4 4 5 5 6 8 8 9 9 10 14 14 14 15 15 15 16 16 16 17 17 17 2 3 14 4 18 5 8 13 6 10 12 6 16 7 9 11 10 15 17 19 20 21 22 23 24 25 26 27 28 29 30 1.3385 1.5027 1.4932 1.5088 1.096 1.5195 1.5164 1.1002 1.5599 1.5163 1.0993 1.3933 1.4903 1.2509 1.503 1.2317 1.3593 1.5023 1.4964 1.1045 1.1008 1.1045 1.0971 1.1046 1.1001 1.1021 1.1086 1.111 1.0973 1.1043 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 1 5 5 8 2 2 2 6 6 10 3 3 6 4 4 5 3 3 9 8 8 10 4 4 9 1 1 1 19 19 20 9 9 9 22 22 23 5 5 5 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 14 14 4 18 18 5 8 13 8 13 13 6 10 12 10 12 12 6 16 16 5 7 7 9 11 11 10 15 15 9 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 115.7684 125.3463 118.8852 117.8329 122.1879 119.8281 113.6702 116.2404 111.3526 96.8699 111.3305 106.4233 112.0411 108.4089 111.0511 109.7943 106.4734 109.0309 117.003 118.819 121.8096 113.1848 117.4646 129.2517 120.7733 119.629 119.5259 123.5836 112.3742 124.0413 120.6203 114.6394 124.7333 110.9024 111.9963 111.2716 108.0334 106.2282 108.1703 113.1548 111.5718 109.2449 107.9349 108.7539 105.8913 108.7605 113.7582 112.4425 107.9205 107.7702 105.9344 114.2881 109.9514 110.1288 107.7591 108.3464 106.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 14 14 2 2 2 14 14 14 2 2 2 3 3 3 1 1 1 18 18 18 1 1 8 8 13 13 1 1 5 5 13 13 2 2 10 10 12 12 2 2 6 6 12 12 3 3 16 16 3 3 3 6 6 6 3 3 11 11 8 8 15 15 8 8 8 10 10 10 4 4 4 9 9 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 2 2 2 2 3 3 3 3 3 3 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 6 16 16 16 16 16 16 9 9 9 9 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 4 18 4 18 5 8 13 5 8 13 19 20 21 19 20 21 6 10 12 6 10 12 6 16 6 16 6 16 9 11 9 11 9 11 5 7 5 7 5 7 9 17 9 17 9 17 4 7 4 7 25 26 27 25 26 27 10 15 10 15 4 17 4 17 22 23 24 22 23 24 28 29 30 28 29 -4.9317 179.5487 175.1702 -0.3494 -39.8354 71.3685 -166.5478 140.0697 -108.7264 13.3573 -122.2195 -1.4445 119.7654 57.8853 178.6603 -60.1298 46.4991 -74.8197 165.422 -137.8715 100.8097 -18.9486 43.0145 -154.1248 -79.6048 83.2559 169.7386 -27.4007 -42.9491 140.146 77.7297 -99.1752 -167.5951 15.5 -41.6831 141.5974 78.8345 -97.8849 -163.2727 20.0079 69.5334 -109.5457 -53.1594 127.7614 -169.4515 11.4693 -1.4933 174.7471 -163.8055 12.435 -172.7247 66.973 -53.4479 -10.7222 -131.0245 108.5546 -13.6444 166.0329 163.2637 -17.0591 -2.9911 175.9904 177.369 -3.6495 168.1445 -69.9026 46.8341 -12.18 109.773 -133.4904 177.3045 55.9847 -60.4744 -1.7312 -123.0511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 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) -0.0342439251 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.338496 0.000000 1.502748 2.408047 0.000000 2.440072 1.508822 2.698797 0.000000 2.529964 2.841618 1.519529 2.466990 0.000000 2.920498 2.544890 2.484510 1.559934 1.393299 0.000000 4.135530 3.595432 3.694159 2.407882 2.389855 1.250862 0.000000 2.563781 3.137849 1.516444 2.964283 2.271525 2.928937 4.010861 0.000000 3.104526 3.075225 2.625068 2.499355 3.033590 2.992456 3.896728 1.503020 0.000000 3.066744 2.453748 3.049284 1.516349 3.137365 2.516897 3.275091 2.523306 1.359315 0.000000 3.600266 4.339699 2.379835 4.162374 3.043076 3.912195 4.875229 1.231727 2.366630 3.598102 0.000000 3.346310 2.162510 3.763483 1.099261 3.345876 2.148089 2.477848 4.035977 3.380633 2.143536 5.217109 0.000000 2.161597 3.328892 1.100151 3.784638 2.176111 3.407235 4.542028 2.110286 3.490698 4.105677 2.453292 4.831143 0.000000 1.493150 2.516643 2.579834 3.866709 3.803746 4.367826 5.562401 3.616530 4.303559 4.402620 4.401645 4.669685 2.653475 0.000000 4.440540 4.476145 3.907376 3.915959 4.384354 4.396905 5.153912 2.497029 1.502337 2.528064 2.724782 4.664088 4.571998 5.440539 0.000000 3.860774 4.324654 2.590977 3.866367 1.490293 2.520162 2.994804 3.059888 4.021786 4.364442 3.300201 4.653273 2.709001 4.935457 5.121066 0.000000 4.343926 3.471204 4.530916 2.535807 4.551995 3.683731 4.103399 3.926019 2.530734 1.496358 4.891239 2.530341 5.585716 5.566754 3.053923 5.735167 0.000000 2.134449 1.096044 3.440409 2.263403 3.894407 3.464172 4.356673 4.154111 3.934649 3.146837 5.346652 2.471480 4.269963 2.801262 5.224849 5.367733 3.792384 0.000000 2.150837 3.246774 2.860206 4.463761 4.301534 4.991716 6.231993 3.535112 4.282928 4.659173 4.098767 5.355638 2.744342 1.104470 5.171971 5.320065 5.805977 3.584590 0.000000 2.161565 2.680854 3.518821 4.174495 4.614022 4.929569 6.058919 4.482662 4.906700 4.775401 5.359651 4.781448 3.730558 1.100754 6.025668 5.852023 5.726071 2.507722 1.784443 0.000000 2.155430 3.238223 2.881794 4.505730 3.935618 4.689128 5.824517 4.148274 5.069524 5.213785 4.794187 5.296360 2.621051 1.104454 6.249210 4.839691 6.467239 3.562158 1.766768 1.785976 0.000000 5.170813 4.951899 4.781758 4.210243 5.088915 4.828194 5.405165 3.460142 2.180995 2.706687 3.780441 4.737655 5.549961 6.232783 1.097066 5.865670 2.661080 5.580101 6.034042 6.697716 7.101698 0.000000 4.566292 4.758173 4.196151 4.523063 4.991606 5.151941 6.040328 2.856419 2.167362 3.198823 2.949833 5.315762 4.718876 5.296413 1.104607 5.776912 3.680570 5.406921 4.830211 5.836483 6.156005 1.780461 0.000000 4.992754 5.187022 4.148496 4.546957 4.484600 4.679354 5.350619 2.640955 2.134638 3.294368 2.411666 5.343668 4.650524 5.995650 1.100082 4.901752 3.937878 6.047774 5.687078 6.713972 6.676274 1.785989 1.759486 0.000000 4.630855 4.837875 3.501405 4.116438 2.119460 2.591313 2.564321 3.869375 4.550779 4.688512 4.162185 4.695612 3.770350 5.812168 5.627677 1.102115 5.906666 5.831046 6.288512 6.646188 5.733343 6.222456 6.419966 5.386342 0.000000 4.150258 4.804751 2.978390 4.627862 2.186577 3.338332 3.828493 3.749504 4.901362 5.267738 3.882207 5.413931 2.729357 4.957956 6.013353 1.108580 6.684118 5.788379 5.362690 5.902570 4.617067 6.832525 6.554050 5.788749 1.787592 0.000000 4.317223 4.886850 2.864354 4.381681 2.172397 3.200975 3.702338 2.834059 3.867786 4.514130 2.675279 5.251266 2.851377 5.342661 4.691204 1.110956 5.868114 5.973780 5.512490 6.331381 5.324344 5.490787 5.325176 4.263560 1.787807 1.771837 0.000000 5.040561 4.340576 5.111167 3.508542 5.263761 4.550338 4.982272 4.223712 2.724884 2.189507 4.994909 3.619433 6.093976 6.172847 2.658061 6.341393 1.097310 4.675557 6.234200 6.365989 7.121281 1.950520 3.203695 3.559545 6.556074 7.319898 6.297227 0.000000 4.372155 3.340255 4.908033 2.766452 5.071326 4.177181 4.650607 4.533813 3.255822 2.141568 5.588363 2.554334 5.959329 5.430190 3.851723 6.391346 1.104317 3.332135 5.727844 5.375299 6.385817 3.507327 4.254282 4.836467 6.607926 7.254227 6.636193 1.778434 0.000000 4.998102 4.019421 5.084720 2.803407 4.776789 3.685844 3.754443 4.560845 3.244302 2.143810 5.504394 2.470154 6.163973 6.322972 3.790236 5.844860 1.104316 4.337810 6.675626 6.490097 7.138833 3.296733 4.577929 4.499967 5.807873 6.841191 6.044460 1.785061 1.764014 0.000000 0.6850108 0.6158877 0.5865188 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. 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= 299 299 299 299 299 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -653.741017024436 -653.741017024 1 6.470467383952e+02 -3.587741222993e+03 1.261983254770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294779210 LenY= 4294688769 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9018 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=848643411. 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= 40755 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.36D-14 1.08D-09 XBig12= 2.27D+02 6.10D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.36D-14 1.08D-09 XBig12= 6.65D+01 1.00D+00. 90 vectors produced by pass 2 Test12= 1.36D-14 1.08D-09 XBig12= 5.47D-01 9.07D-02. 90 vectors produced by pass 3 Test12= 1.36D-14 1.08D-09 XBig12= 1.88D-03 4.19D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.08D-09 XBig12= 3.90D-06 1.39D-04. 75 vectors produced by pass 5 Test12= 1.36D-14 1.08D-09 XBig12= 4.72D-09 6.44D-06. 25 vectors produced by pass 6 Test12= 1.36D-14 1.08D-09 XBig12= 5.34D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 1.36D-14 1.08D-09 XBig12= 5.17D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.43D-15 Solved reduced A of dimension 553 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.660 5.707 210.923 15.387 24.373 184.738 201.907 1.745 283.160 14.605 44.200 206.498 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT3100.400S 2023-01-25T23:08:54.000 -10.20744 -10.20712 -10.20404 -10.20170 -10.19870 -10.19834 -10.19757 -10.19731 -10.18385 -10.15502 -0.99741 -0.94463 -0.84197 -0.79315 -0.74748 -0.73454 -0.70456 -0.67715 -0.65028 -0.62567 -0.58505 -0.55603 -0.51864 -0.47353 -0.46586 -0.45304 -0.44465 -0.41363 -0.40622 -0.40009 -0.39998 -0.38943 -0.38842 -0.38041 -0.37709 -0.36641 -0.36510 -0.35181 -0.34685 -0.34664 -0.33324 -0.32137 -0.30887 -0.29720 -0.28486 -0.24768 -0.22400 -0.19918 -0.17293 -0.12647 0.00294 0.05242 0.09731 0.10346 0.10761 0.11979 0.12112 0.13722 0.14515 0.15588 0.16014 0.16900 0.17298 0.17851 0.19003 0.19103 0.20563 0.20830 0.22354 0.23028 0.25147 0.27331 0.28015 0.28837 0.29594 0.30248 0.31771 0.33652 0.35131 0.36189 0.38763 0.39615 0.41657 0.43726 0.44775 0.45852 0.48435 0.48855 0.49299 0.51081 0.51931 0.52379 0.53218 0.53879 0.56254 0.57158 0.58419 0.59467 0.60297 0.61538 0.62901 0.64118 0.64464 0.66088 0.67412 0.68332 0.68652 0.69286 0.69983 0.70251 0.70670 0.71075 0.71408 0.71540 0.72045 0.72411 0.72688 0.73081 0.73432 0.73978 0.74501 0.74730 0.75172 0.75727 0.76848 0.77477 0.78436 0.79002 0.79322 0.79918 0.80763 0.83646 0.84859 0.85813 0.87131 0.89533 0.90667 0.92409 0.93821 0.94396 0.97801 0.99056 1.00946 1.02069 1.05368 1.07758 1.10962 1.14792 1.16798 1.18765 1.19587 1.21920 1.23039 1.27117 1.28933 1.29319 1.31778 1.33811 1.34880 1.38737 1.39267 1.46859 1.48666 1.49281 1.51629 1.52856 1.54964 1.55756 1.56607 1.57171 1.57343 1.58767 1.59077 1.59825 1.62120 1.62354 1.65113 1.67245 1.68420 1.72554 1.73785 1.75954 1.76345 1.77845 1.78051 1.80319 1.81382 1.82346 1.82782 1.84052 1.84365 1.84901 1.85504 1.85575 1.86894 1.87440 1.88538 1.88870 1.90390 1.90771 1.92380 1.92788 1.95141 1.97191 1.98817 1.99245 2.01157 2.02641 2.07206 2.07599 2.08087 2.09274 2.10189 2.12170 2.13001 2.13511 2.15040 2.16269 2.17639 2.19081 2.21238 2.22905 2.25300 2.25968 2.27131 2.30379 2.32557 2.33300 2.37360 2.39043 2.40973 2.43174 2.44792 2.45174 2.46708 2.48628 2.49678 2.51283 2.54161 2.55758 2.58501 2.61593 2.62824 2.64876 2.67107 2.68655 2.68959 2.71654 2.73567 2.75102 2.76187 2.76533 2.78851 2.79779 2.81285 2.83658 2.85287 2.86624 2.89603 2.93970 2.96208 2.96462 2.97777 2.99781 3.00488 3.00919 3.03155 3.04471 3.05716 3.09441 3.13604 3.14858 3.20330 3.23831 3.27167 3.35331 3.45847 3.48541 3.69848 3.72546 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 C C C C C C O C C C O H H C C C C H H H H H H H H H H H H H -0.092381 -0.134604 0.066432 -0.002006 -0.422613 0.127277 -0.411925 0.101169 -0.164638 -0.176691 -0.321848 -0.024574 -0.025685 0.021324 0.004844 0.023154 0.009089 0.008220 0.048815 0.033878 0.050758 0.031817 0.039599 0.042025 0.009019 0.006751 0.009918 0.036715 0.049624 0.056538 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 14 15 16 17 C C C C C C O C C C O C C C C -0.092381 -0.126384 0.040747 -0.026580 -0.422613 0.127277 -0.411925 0.101169 -0.164638 -0.176691 -0.321848 0.154775 0.118286 0.048842 0.151966 -1.00000 1.65951436e+00 -1.66863200e+00 2.16699252e+00 1.93660287e+02 5.70687289e+00 2.10922934e+02 1.53872128e+01 2.43727425e+01 1.84737654e+02 -19.4833 0.0005 0.0009 0.0013 17.3057 18.6851 70.9113 86.4555 99.2419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.8408 86.4479 99.2100 110.5243 124.5788 130.0872 165.3950 180.2185 201.5743 240.8484 265.4782 291.1085 325.2924 341.6461 347.1113 377.4005 401.3509 416.0100 460.8678 492.8982 514.9668 551.2875 581.6370 651.1136 711.3419 729.0479 753.8722 772.2903 801.4002 837.5840 894.5544 931.2918 946.6491 986.0864 992.0206 1015.8438 1042.9609 1048.3242 1050.5442 1068.1712 1072.8358 1097.3038 1132.7414 1174.8968 1184.5239 1195.8594 1246.6620 1261.4615 1276.9179 1304.0227 1339.2003 1346.2940 1361.9502 1381.6015 1389.7219 1398.6531 1425.8917 1433.2319 1433.6921 1436.5448 1440.0997 1441.5623 1444.3662 1452.1882 1476.1394 1682.6443 1713.3051 1725.8922 1759.8120 2963.7562 3015.9249 3028.3364 3035.5129 3045.4011 3094.3674 3102.2445 3103.1289 3104.5230 3118.5875 3127.8774 3144.7461 3172.1163 3173.1551 3184.8236 1.7393 1.6553 3.2508 2.8278 4.6422 4.6942 1.0500 1.0348 1.0966 2.5990 2.8508 3.5651 3.6196 4.2378 3.9712 2.6626 4.5711 5.6275 4.8207 4.4029 3.9623 4.2399 5.2469 3.0636 3.8465 5.4593 4.3541 4.2636 4.5178 1.4722 2.2761 1.7594 2.5196 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