Gaussian 09 GINC-KIMIK2103 DGARAY Auto-generated custom job for TS_Lin_NitroMethane EM64L-G09RevD.01 6-Nov-2020 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) 81 81 C1[X(C10H15NO3)] C1[X(C10H15NO3)] RwB97XD 6-311G(d,p) FTS #p opt=(ts,noeigentest,calcfc,maxstep=2) freq WB97XD 6-311G(d,p)scrf(smd,solvent=NitroMethane) 182.11189999999993 0 1 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,5,4;1,2,3/E:(2,3)(4,5);(1,2,3);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3;5.1;1.2,2.1,3.1/rA:29C2O1O1O1CCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8477.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB chk=TS_Lin_NitroMethane.chk #p opt=(ts,noeigentest,calcfc,maxstep=2) freq WB97XD 6-311G(d,p) scrf( 1/5=1,8=2,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=2,72=15,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=15/2 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=1,18=20,25=1/1,2,3,16 1/5=1,8=2,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=15,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=15/2 7//1,2,3,16 1/5=1,8=2,11=1,14=-1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Auto-generated custom job for TS_Lin_NitroMethane 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 12 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/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 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 18 19 19 20 20 21 21 22 22 23 23 24 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 24 21 25 22 26 23 27 24 28 29 1.2063 1.2718 1.5446 1.7158 1.4067 1.5352 1.5325 1.5316 1.0931 1.0945 1.093 1.0938 1.0927 1.0948 1.0927 1.0946 1.0938 1.1821 1.3341 1.3336 1.3817 1.0834 1.3903 1.0819 1.3903 1.0836 1.3816 1.0818 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 133.1258 123.7736 103.1003 116.7594 107.7912 103.3584 111.1673 111.7286 109.9406 109.7556 110.6556 110.327 110.3404 110.3764 108.5873 108.4988 108.6551 110.0081 110.3383 111.2421 108.2571 108.5766 108.3396 110.0973 111.0055 110.5469 108.8353 108.1476 108.1287 119.1565 118.8055 122.0377 120.4643 116.1356 123.4001 118.6033 119.8986 121.498 119.8176 120.0976 120.0847 118.5852 121.4678 119.9469 120.4919 116.1992 123.3088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 1 1 18 18 19 19 25 25 -1 -2 176.1054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.3341 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 2 18 2 2 3 3 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 28 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 19 19 19 19 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 20 24 20 24 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 29 -2.1604 177.6477 31.2878 -146.645 -148.7264 33.3408 109.2497 179.2292 61.3348 -62.8263 -58.7177 -178.708 61.1855 60.0301 -59.9601 179.9334 -178.0311 61.9786 -58.1279 54.0935 -65.2829 174.4443 -59.7375 -179.114 60.6133 178.8607 59.4843 -60.7885 -53.0741 -173.6546 66.3544 60.9673 -59.6131 -179.6042 -177.5217 61.8978 -58.0933 -179.858 0.0983 -0.0569 179.8994 179.7875 -0.3206 -0.0142 179.8777 0.0736 179.952 -179.8794 -0.001 -0.0215 179.8895 -179.8979 0.0131 -0.0462 179.948 -179.9573 0.037 0.0653 -179.8187 -179.929 0.187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 2.00e-02 1.00e-07 1.00e-06 149 174 0.10000e-02 0.10000e-05 F 859.4440260267 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F 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. NBasis= 342 RedAO= T EigKep= 4.84D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Berny optimization. saddle point Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07771 0.00207 0.00217 0.00380 0.00428 0.00515 0.00981 0.01322 0.01657 0.01743 0.01865 0.02199 0.02278 0.02495 0.02573 0.02804 0.02934 0.03109 0.03140 0.03527 0.03690 0.04365 0.04418 0.04481 0.04540 0.04561 0.04602 0.04636 0.04666 0.06424 0.07348 0.08690 0.10714 0.11283 0.11991 0.12028 0.12126 0.12334 0.12519 0.12733 0.12826 0.13173 0.13935 0.14280 0.14687 0.14743 0.17595 0.18019 0.18197 0.19066 0.19426 0.20604 0.20752 0.22406 0.25713 0.27530 0.27591 0.28791 0.30676 0.33643 0.33754 0.33808 0.33871 0.34011 0.34131 0.34442 0.34500 0.34674 0.36558 0.36664 0.36836 0.36999 0.37022 0.39783 0.43792 0.43964 0.47810 0.50231 0.52686 0.56211 0.86024 9.770684262e-12 0.00000000e+00 Linear search 1 2 0.00013512 0.00000001 0.00000001 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 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 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 2.28384 2.43463 2.98205 3.14938 2.66916 2.89795 2.89378 2.89204 2.06598 2.06750 2.06600 2.06719 2.06433 2.06810 2.06485 2.06818 2.06665 2.20417 2.52265 2.52223 2.61033 2.04689 2.62760 2.04422 2.62767 2.04741 2.61046 2.04419 2.04735 2.27703 2.18884 1.81731 2.04949 1.88412 1.80155 1.94100 1.94780 1.92021 1.91777 1.93156 1.92769 1.92255 1.92871 1.89440 1.89490 1.89476 1.92210 1.92712 1.93523 1.89186 1.89465 1.89187 1.92158 1.93351 1.92977 1.90006 1.88918 1.88871 2.07545 2.07788 2.12985 2.10226 2.02808 2.15285 2.07036 2.09244 2.12039 2.09126 2.09608 2.09584 2.07021 2.12041 2.09257 2.10243 2.02967 2.15108 3.08234 3.19761 -0.02735 3.11043 0.62291 -2.48437 -2.51727 0.65863 1.90046 3.11509 1.05682 -1.10946 -1.03967 -3.13217 1.05742 1.03310 -1.05940 3.13019 -3.11920 1.07148 -1.02211 0.95089 -1.13779 3.04823 -1.03417 -3.12285 1.06317 3.12634 1.03766 -1.05950 -0.93822 -3.04088 1.14848 1.04928 -1.05339 3.13597 -3.10980 1.07072 -1.02310 -3.14000 0.00111 -0.00084 3.14028 3.14005 -0.00200 0.00089 -3.14116 0.00037 3.14037 -3.14071 -0.00071 0.00002 3.14044 -3.13996 0.00047 0.00004 3.14091 -3.14039 0.00048 -0.00048 -3.14158 -3.14136 0.00073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00006 0.00006 0.00007 0.00007 -0.00008 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 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 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00006 0.00006 0.00007 0.00007 -0.00008 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.28384 2.43463 2.98207 3.14939 2.66916 2.89795 2.89378 2.89204 2.06598 2.06750 2.06600 2.06719 2.06433 2.06810 2.06485 2.06818 2.06665 2.20417 2.52265 2.52223 2.61033 2.04689 2.62760 2.04422 2.62767 2.04741 2.61046 2.04419 2.04735 2.27703 2.18885 1.81729 2.04950 1.88414 1.80154 1.94101 1.94780 1.92021 1.91777 1.93156 1.92769 1.92255 1.92870 1.89441 1.89490 1.89476 1.92210 1.92712 1.93522 1.89186 1.89465 1.89187 1.92158 1.93351 1.92977 1.90006 1.88918 1.88871 2.07546 2.07787 2.12985 2.10225 2.02808 2.15285 2.07036 2.09244 2.12039 2.09126 2.09608 2.09584 2.07021 2.12041 2.09257 2.10243 2.02967 2.15108 3.08236 3.19762 -0.02737 3.11039 0.62297 -2.48431 -2.51720 0.65870 1.90038 3.11500 1.05672 -1.10956 -1.03976 -3.13227 1.05733 1.03302 -1.05949 3.13011 -3.11929 1.07139 -1.02220 0.95089 -1.13779 3.04823 -1.03417 -3.12285 1.06318 3.12635 1.03767 -1.05949 -0.93832 -3.04098 1.14838 1.04917 -1.05350 3.13587 -3.10991 1.07061 -1.02321 -3.14001 0.00111 -0.00084 3.14027 3.14006 -0.00200 0.00090 -3.14116 0.00037 3.14037 -3.14071 -0.00071 0.00002 3.14045 -3.13995 0.00047 0.00003 3.14090 -3.14039 0.00048 -0.00048 -3.14158 -3.14136 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000600 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.718821e-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 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 18 19 19 20 20 21 21 22 22 23 23 24 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 24 21 25 22 26 23 27 24 28 29 1.2086 1.2884 1.578 1.6666 1.4125 1.5335 1.5313 1.5304 1.0933 1.0941 1.0933 1.0939 1.0924 1.0944 1.0927 1.0944 1.0936 1.1664 1.3349 1.3347 1.3813 1.0832 1.3905 1.0818 1.3905 1.0834 1.3814 1.0817 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 130.4644 125.4113 104.124 117.4274 107.9519 103.221 111.2113 111.6004 110.0198 109.8801 110.6705 110.4485 110.1543 110.5069 108.5413 108.57 108.5617 110.128 110.4157 110.8803 108.3954 108.5554 108.3962 110.0983 110.7822 110.5674 108.8655 108.2418 108.2152 118.9143 119.0539 122.0316 120.4504 116.2002 123.3494 118.6227 119.8877 121.4895 119.8206 120.0965 120.0828 118.614 121.4904 119.8956 120.4606 116.2917 123.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 1 18 19 25 -1 176.6048 -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 2 18 2 2 3 3 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 19 19 19 19 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 20 24 20 24 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 -1.5672 178.2143 35.6902 -142.3439 -144.229 37.7369 108.8882 178.4817 60.5512 -63.5674 -59.5689 -179.4603 60.5856 59.1924 -60.699 179.347 -178.7172 61.3914 -58.5627 54.4818 -65.1908 174.6508 -59.2537 -178.9262 60.9153 179.1258 59.4533 -60.7052 -53.7558 -174.2296 65.8031 60.1192 -60.3547 179.6781 -178.1782 61.348 -58.6193 -179.9089 0.0638 -0.048 179.9246 179.9119 -0.1146 0.0512 -179.9752 0.0212 179.9301 -179.9494 -0.0405 0.001 179.9342 -179.9064 0.0268 0.0021 179.9607 -179.9311 0.0275 -0.0275 -179.9991 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0166658269 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 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 0 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,5,4;1,2,3/E:(2,3)(4,5);(1,2,3);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3;5.1;1.2,2.1,3.1/rA:29C2O1O1O1CCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.206274 0.000000 1.271785 2.273762 0.000000 2.554655 2.942311 1.715771 0.000000 3.387475 3.763771 2.529322 1.406665 0.000000 4.667805 4.813895 3.873487 2.309399 1.535174 0.000000 4.050537 4.765597 2.939925 2.425716 1.532503 2.511982 0.000000 3.349058 3.470918 2.968134 2.433020 1.531571 2.508374 2.519956 0.000000 5.089964 5.343078 4.156189 2.546372 2.171988 1.093112 2.755431 3.463980 0.000000 5.486768 5.643010 4.690190 3.279436 2.173161 1.094452 2.755618 2.768001 1.776344 0.000000 4.728341 4.600635 4.180062 2.567490 2.172503 1.092965 3.467407 2.736666 1.774150 1.776980 0.000000 4.523666 5.298724 3.291841 2.650719 2.166077 2.747785 1.093756 3.470308 2.538142 3.097515 3.751063 0.000000 3.618413 4.511226 2.553831 2.739351 2.169487 3.467387 1.092725 2.761784 3.754854 3.762680 4.310776 1.771780 0.000000 4.964893 5.604615 3.942919 3.371354 2.182425 2.773911 1.094822 2.786716 3.121618 2.566013 3.777339 1.777048 1.773566 0.000000 3.383148 3.117819 3.316991 2.653955 2.165567 2.754370 3.469905 1.092658 3.746983 3.133517 2.529446 4.304324 3.752219 3.796213 0.000000 4.396121 4.516149 3.969872 3.373820 2.178494 2.757826 2.791777 1.094630 3.771044 2.566046 3.078810 3.793900 3.141164 2.611815 1.778878 0.000000 2.819892 3.114535 2.602111 2.760103 2.172105 3.467308 2.754091 1.093802 4.311785 3.767872 3.748066 3.754360 2.544206 3.115610 1.770537 1.771922 0.000000 1.544592 2.431546 2.212168 3.866401 4.584925 5.993801 4.847510 4.500809 6.359977 6.743559 6.185981 5.280927 4.111583 5.729106 4.704923 5.438089 3.705589 0.000000 2.724294 3.511098 3.294886 4.991838 5.650444 7.099595 5.725347 5.527088 7.442777 7.808041 7.343072 6.130601 4.861759 6.557608 5.788559 6.390692 4.635003 1.182121 0.000000 3.535097 4.010320 4.339288 5.962571 6.752739 8.140316 6.970013 6.576247 8.478502 8.906586 8.263052 7.349773 6.154607 7.829521 6.677539 7.479151 5.712785 2.171129 1.334069 0.000000 4.877013 5.378029 5.591860 7.258586 7.993263 9.420171 8.065964 7.797160 9.742789 10.150526 9.595140 8.426141 7.167527 8.881481 7.958533 8.641433 6.871095 3.428922 2.357486 1.381654 0.000000 5.447276 6.145301 5.935908 7.650572 8.226084 9.715008 8.047386 8.053301 10.023053 10.356196 10.030885 8.398463 7.052655 8.776700 8.385378 8.796369 7.066494 3.906635 2.724521 2.383480 1.390259 0.000000 4.923625 5.801507 5.176331 6.873410 7.295443 8.808387 6.940037 7.171284 9.110921 9.372911 9.238115 7.299061 5.900586 7.604946 7.650041 7.838939 6.177882 3.426259 2.357431 2.743052 2.405846 1.390332 0.000000 3.597155 4.547092 3.806160 5.501772 5.937205 7.446228 5.673678 5.844959 7.766934 8.037515 7.858477 6.068163 4.670985 6.394314 6.318508 6.566181 4.885274 2.166858 1.333643 2.333659 2.742702 2.383309 1.381641 0.000000 3.376710 3.561038 4.367484 5.835765 6.748790 8.032291 7.189218 6.559983 8.377093 8.862360 8.017187 7.563912 6.495678 8.091355 6.490312 7.525913 5.799475 2.387958 2.055887 1.083354 2.174987 3.391800 3.823841 3.281339 0.000000 5.652663 5.999907 6.464566 8.083134 8.888677 10.276373 9.051517 8.667309 10.596994 11.041992 10.377507 9.401267 8.185266 9.888240 8.737010 9.536534 7.765576 4.304484 3.332385 2.137659 1.081867 2.162157 3.396647 3.824174 2.517517 0.000000 6.530570 7.211530 7.004142 8.719351 9.274072 10.770213 9.033585 9.089651 11.068584 11.392246 11.104790 9.368424 8.015437 9.730794 9.437931 9.799317 8.085323 4.990197 3.808085 3.370336 2.148909 1.083564 2.148837 3.370135 4.304134 2.498927 0.000000 5.724952 6.669594 5.812128 7.456116 7.740060 9.254166 7.188638 7.638926 9.537685 9.733739 9.780574 7.526364 6.111600 7.751976 8.229324 8.201842 6.641697 4.300986 3.332517 3.824521 3.396427 2.161895 1.081849 2.138143 4.904448 4.308690 2.498291 0.000000 3.491764 4.559665 3.380712 4.975494 5.227348 6.743188 4.776392 5.201269 7.057950 7.253591 7.266456 5.187839 3.728605 5.432680 5.825031 5.837417 4.266800 2.382554 2.056534 3.282269 3.823973 3.391537 2.174396 1.083751 4.112064 4.904587 4.303586 2.517042 0.000000 C10H15NO3 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 0 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,5,4;1,2,3/E:(2,3)(4,5);(1,2,3);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3;5.1;1.2,2.1,3.1/rA:29C2O1O1O1CCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6512306 0.2460132 0.2264126 -19.29255 -19.22113 -19.20999 -14.50178 -10.35570 -10.35348 -10.35342 -10.32472 -10.31918 -10.31341 -10.31330 -10.25808 -10.25171 -10.25162 -1.17634 -1.10638 -1.10047 -1.04445 -0.93526 -0.89800 -0.85798 -0.77434 -0.77166 -0.76109 -0.75502 -0.67945 -0.64188 -0.60300 -0.60254 -0.58427 -0.56938 -0.54643 -0.54262 -0.53809 -0.53356 -0.52486 -0.51382 -0.49845 -0.49489 -0.47031 -0.46696 -0.46196 -0.45176 -0.43466 -0.42194 -0.41427 -0.41253 -0.40095 -0.37971 -0.37073 -0.36773 -0.31685 -0.25739 0.00632 0.02192 0.03418 0.12549 0.13050 0.13527 0.15516 0.16945 0.17611 0.18414 0.18900 0.19369 0.19676 0.20000 0.20812 0.22933 0.24357 0.24800 0.25400 0.26436 0.26978 0.30259 0.31564 0.32079 0.32455 0.33405 0.34087 0.34905 0.35571 0.35906 0.36643 0.38246 0.38755 0.42860 0.43655 0.44620 0.44766 0.46176 0.47114 0.48208 0.48389 0.49811 0.50161 0.50295 0.50332 0.50794 0.52652 0.54165 0.54802 0.57340 0.59114 0.59313 0.61608 0.63390 0.63655 0.65734 0.66269 0.67012 0.67356 0.67491 0.68005 0.68772 0.69967 0.70465 0.71281 0.71624 0.72181 0.72493 0.73328 0.73952 0.74257 0.75478 0.76263 0.77338 0.79630 0.81146 0.81334 0.83252 0.84899 0.85875 0.87420 0.87969 0.89702 0.90818 0.91784 0.94286 0.96906 0.99966 1.00787 1.01833 1.02373 1.06592 1.07240 1.08578 1.09024 1.11078 1.11409 1.13024 1.13695 1.13967 1.16107 1.17183 1.19202 1.24827 1.25827 1.26725 1.27246 1.32376 1.33188 1.38726 1.40048 1.42764 1.45562 1.46934 1.47558 1.48416 1.49442 1.50343 1.51190 1.51740 1.55291 1.56317 1.56655 1.58042 1.58107 1.59112 1.59860 1.61132 1.61546 1.62312 1.63010 1.65227 1.65415 1.67378 1.68062 1.69453 1.70732 1.71740 1.74044 1.75001 1.76528 1.77460 1.78419 1.78790 1.80258 1.81888 1.82058 1.83966 1.84347 1.85873 1.88600 1.90222 1.90715 1.91650 1.94405 1.96621 1.97466 1.97895 1.99162 2.00358 2.00813 2.01073 2.04536 2.04587 2.10851 2.11973 2.12567 2.16797 2.17523 2.18209 2.20728 2.23225 2.24635 2.26426 2.29304 2.33252 2.35031 2.35946 2.40253 2.44067 2.44682 2.45380 2.46384 2.49515 2.50865 2.51078 2.53215 2.56529 2.57233 2.58041 2.58786 2.60416 2.61108 2.61628 2.64354 2.65550 2.66396 2.67249 2.67426 2.67695 2.68044 2.69116 2.71366 2.71511 2.72778 2.74342 2.74508 2.77925 2.78194 2.80059 2.81576 2.83056 2.83471 2.83874 2.87830 2.91702 2.92658 2.93150 2.96053 2.97546 2.98494 3.00121 3.00495 3.04378 3.05906 3.06193 3.06777 3.08041 3.14628 3.17907 3.24071 3.25487 3.25952 3.30453 3.32713 3.33959 3.34256 3.38437 3.45543 3.49721 3.50585 3.54025 3.55250 3.62872 3.67310 3.68978 3.76454 3.85769 3.87690 3.88619 3.89261 3.89484 3.89964 3.93399 3.94007 3.95850 4.04624 4.06541 4.11003 4.17040 4.18458 4.38355 4.38963 4.46631 4.90355 4.97847 5.04201 5.08794 5.11246 5.17950 5.23155 5.31094 5.60212 5.63199 5.85089 23.72332 23.87188 23.99407 24.01132 24.03374 24.09118 24.09449 24.12421 24.21854 24.27223 35.69828 49.99725 50.05857 50.10731 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 C O O O C C C C H H H H H H H H H H N C C C C C H H H H H 0.089233 -0.400346 -0.190220 -0.381047 0.025353 -0.319149 -0.306720 -0.310805 0.121854 0.124835 0.121725 0.112677 0.122070 0.116153 0.113960 0.117623 0.113309 0.283627 -0.359858 0.187765 -0.252925 0.032719 -0.254020 0.181872 0.188614 0.176771 0.177065 0.176498 0.191366 0.00000 13.8687 5.1859 1.4561 14.8780 -42.6662 -83.6428 -89.0864 -3.4545 -4.4758 3.0513 29.1323 -11.8443 -17.2879 -3.4545 -4.4758 3.0513 234.6256 18.2265 -4.8265 44.1970 17.4501 12.7512 -4.3543 -1.3746 -4.1346 6.0308 -4230.3911 -730.0956 -280.0074 24.1901 -25.6033 27.6498 21.2649 10.9916 -0.5057 -890.4924 -1007.1465 -170.7024 22.3768 1.4856 -7.6246 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 0 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,1,5,2,3,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;4.2,6.1/rA:29C2O1OOCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.208556 0.000000 1.288351 2.267471 0.000000 2.532863 2.895152 1.666582 0.000000 3.372396 3.722071 2.494716 1.412458 0.000000 4.649019 4.764885 3.828644 2.310309 1.533528 0.000000 4.034529 4.729399 2.911590 2.430045 1.531322 2.510881 0.000000 3.339476 3.434807 2.954249 2.434890 1.530400 2.507984 2.518248 0.000000 5.075797 5.302241 4.110536 2.554239 2.172190 1.093270 2.749908 3.464399 0.000000 5.466029 5.590195 4.648998 3.280034 2.169070 1.094073 2.757988 2.760422 1.775651 0.000000 4.710102 4.550225 4.135370 2.563570 2.172936 1.093282 3.467346 2.742492 1.775329 1.775888 0.000000 4.510659 5.266087 3.260872 2.658560 2.166672 2.745201 1.093908 3.469703 2.530239 3.099726 3.747896 0.000000 3.605754 4.484185 2.542449 2.742930 2.169176 3.466230 1.092397 2.761082 3.750307 3.763891 4.310971 1.773182 0.000000 4.947344 5.564407 3.916636 3.373012 2.176523 2.770204 1.094392 2.778940 3.112243 2.566002 3.775765 1.776585 1.773583 0.000000 3.387119 3.092018 3.312419 2.658738 2.164559 2.747779 3.468368 1.092672 3.745818 3.114524 2.528552 4.304185 3.754670 3.785687 0.000000 4.385075 4.482674 3.952525 3.375322 2.174509 2.760719 2.782422 1.094432 3.769911 2.561260 3.093449 3.785083 3.131065 2.594863 1.779065 0.000000 2.806206 3.079244 2.601360 2.756432 2.171197 3.466392 2.757008 1.093623 4.311602 3.764003 3.749763 3.757977 2.548503 3.116035 1.771457 1.772587 0.000000 1.578034 2.482127 2.267655 3.874830 4.595013 6.002900 4.847023 4.514935 6.370959 6.749697 6.199031 5.282602 4.107325 5.726810 4.736511 5.445893 3.712328 0.000000 2.742441 3.555852 3.335887 4.983985 5.644344 7.091767 5.709599 5.527481 7.435463 7.798063 7.339722 6.116112 4.844070 6.540997 5.806713 6.384672 4.631441 1.166399 0.000000 3.553000 4.075378 4.364844 5.943037 6.747110 8.130737 6.949367 6.595203 8.460452 8.899754 8.260922 7.318972 6.133408 7.814137 6.718535 7.497570 5.731246 2.155970 1.334931 0.000000 4.894897 5.440622 5.620867 7.240316 7.987216 9.410020 8.044938 7.814628 9.723662 10.143136 9.592578 8.394895 7.146185 8.865501 7.997576 8.657737 6.888676 3.412696 2.357781 1.381327 0.000000 5.465822 6.195190 5.977142 7.642738 8.220554 9.706893 8.031390 8.056816 10.012551 10.347058 10.028051 8.381123 7.035685 8.760786 8.406711 8.792903 7.068809 3.891239 2.724842 2.383618 1.390466 0.000000 4.941649 5.836015 5.228762 6.876845 7.290433 8.802751 6.930281 7.158363 9.111164 9.361697 9.234892 7.299234 5.888933 7.589013 7.651282 7.812685 6.160935 3.413670 2.357765 2.743662 2.406209 1.390502 0.000000 3.615143 4.575471 3.862934 5.508064 5.932196 7.441343 5.665031 5.827420 7.770576 8.025691 7.855293 6.072722 4.659669 6.377682 6.314898 6.534836 4.860987 2.157311 1.334706 2.335273 2.743528 2.383599 1.381394 0.000000 3.393418 3.640550 4.379222 5.808033 6.744343 8.022569 7.166452 6.592616 8.353151 8.858672 8.016849 7.523823 6.473193 8.077713 6.548746 7.562624 5.832384 2.377622 2.057206 1.083168 2.174024 3.391448 3.824329 3.283293 0.000000 5.669757 6.069819 6.486152 8.058593 8.882467 10.264864 9.027466 8.694024 10.571442 11.035973 10.375288 9.360910 8.161664 9.872406 8.787820 9.565801 7.793390 4.288617 3.332642 2.137157 1.081754 2.162161 3.396833 3.824898 2.516050 0.000000 6.549012 7.262134 7.045127 8.711328 9.268526 10.761850 9.017479 9.093792 11.057038 11.383192 11.101908 9.350279 7.998694 9.715052 9.459875 9.796438 8.088870 4.974681 3.808285 3.370246 2.148983 1.083443 2.148871 3.370168 4.303387 2.498857 0.000000 5.741925 6.695393 5.869467 7.466630 7.735296 9.249899 7.183455 7.615237 9.544309 9.721019 9.776850 7.538600 6.104424 7.736329 8.217319 8.159859 6.613105 4.289992 3.332607 3.825020 3.396820 2.162191 1.081740 2.137288 4.904835 4.308957 2.498678 0.000000 3.508995 4.570829 3.451588 4.997320 5.224778 6.742974 4.777685 5.164968 7.075707 7.241027 7.264674 5.216741 3.726601 5.417153 5.799917 5.780248 4.218072 2.381525 2.058211 3.284257 3.824541 3.391092 2.173268 1.083410 4.115007 4.905080 4.302674 2.514746 0.000000 C10H15NO3 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 0 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,1,5,2,3,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;4.2,6.1/rA:29C2O1OOCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6466248 0.2459255 0.2266052 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 29 MxSgA2= 29. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.5558449375 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166665200 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.6007413808 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166647826 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.6471777293 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166630985 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.7233556963 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166632507 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.8029270485 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166638264 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.8670401622 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166641955 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.9508228435 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166653606 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.8684464278 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166626357 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.8909614490 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166548027 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.9252919637 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166646620 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.9049108718 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166635933 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 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. NBasis= 342 RedAO= T EigKep= 4.85D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -670.122300827307 -670.231636535275 -0.109335707968 -670.284244262501 -0.052607727226 -670.336116996813 -0.051872734313 -670.358956977320 -0.022839980507 -670.359584793213 -0.000627815893 -670.359647239281 -0.000062446068 -670.359665018288 -0.000017779007 -670.359670244905 -0.000005226617 -670.359671326421 -0.000001081516 -670.359671459311 -0.000000132889 -670.359671477591 -0.000000018280 -670.359671479689 -0.000000002098 -670.359671479981 -0.000000000292 -670.359671480028 -0.000000000047 -670.359671480015 0.000000000013 -670.359671480 16 6.679343005871e+02 -3.286126253643e+03 1.088406824840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 404272 IEndB= 404272 NGot= 2952790016 MDV= 2952529477 LenX= 2952529477 LenY= 2952402300 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 36.5620, EpsInf= 1.9091) 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. MDV= 2952789380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 1.70D-14 1.11D-09 XBig12= 1.69D-01 2.21D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.70D-14 1.11D-09 XBig12= 9.75D-02 1.09D-01. 84 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 5.73D-03 1.93D-02. 84 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 1.01D-04 1.25D-03. 84 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 1.05D-06 1.14D-04. 84 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 6.77D-09 6.79D-06. 81 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 3.54D-11 5.64D-07. 29 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 1.76D-13 3.72D-08. 2 vectors produced by pass 8 Test12= 1.70D-14 1.11D-09 XBig12= 8.72D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 616 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 224.121 -12.969 160.928 15.231 -3.093 104.937 5.45635261e+00 2.04028863e+00 5.72878631e-01 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 6 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 7 6 6 6 6 6 1 1 1 1 1 -0.002933062 0.001556098 -0.000760111 0.000082879 -0.000419144 0.000167242 0.002995368 -0.001905444 0.000805290 -0.001755436 -0.000176938 -0.000170153 -0.000008492 -0.000584405 -0.000852163 -0.000052109 0.000514851 0.000456061 0.000058497 0.000080463 0.000426595 0.000086106 0.000380590 0.000141373 -0.000067678 0.000116855 -0.000099558 -0.000084149 -0.000044973 -0.000054158 -0.000147776 -0.000148189 0.000130877 -0.000178189 0.000026154 -0.000113291 -0.000020531 -0.000050586 0.000060491 -0.000005855 -0.000059471 -0.000067774 -0.000239131 -0.000051272 -0.000037329 -0.000022542 0.000021672 -0.000068460 0.000068044 0.000036733 -0.000107806 0.005182318 0.001651379 0.000205307 -0.003479477 -0.001079310 -0.000101367 0.000416403 -0.000912439 -0.000139269 -0.000217297 -0.000230391 -0.000003726 0.000214372 0.000063053 0.000060877 -0.000140875 0.000034634 -0.000078358 -0.000192277 0.001033855 0.000110213 0.000283546 0.000073360 -0.000023229 -0.000080900 0.000012141 -0.000017675 -0.000071401 -0.000040006 0.000000387 -0.000085521 -0.000063214 0.000002445 0.000395168 0.000163943 0.000127270 0.005182318 0.000934042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.359715444281 -670.359716211656 -0.000000767375 -670.359716250587 -0.000000038931 -670.359716262419 -0.000000011833 -670.359716263755 -0.000000001336 -670.359716264254 -0.000000000499 -670.359716264276 -0.000000000022 -670.359716264314 -0.000000000038 -670.359716264 8 6.679242743340e+02 -3.287097653819e+03 1.088927317772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 404272 IEndB= 404272 NGot= 2952790016 MDV= 2952529477 LenX= 2952529477 LenY= 2952402300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT15391.100S Fri Nov 6 16:11:50 2020 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 19 20 21 22 23 24 C O O O C C C C N C C C C C 0.089233 -0.400346 -0.190220 -0.381047 0.025353 0.049265 0.044181 0.034088 -0.076231 0.376379 -0.076154 0.209784 -0.077522 0.373238 0.00000 -19.29075 -19.23254 -19.20230 -14.50131 -10.35354 -10.35345 -10.34775 -10.32480 -10.32214 -10.31335 -10.31324 -10.25938 -10.25290 -10.25254 -1.17412 -1.10637 -1.09751 -1.04138 -0.93539 -0.89799 -0.86171 -0.77587 -0.77290 -0.76086 -0.75542 -0.67896 -0.64581 -0.60307 -0.60253 -0.58402 -0.56844 -0.54744 -0.54272 -0.53744 -0.53344 -0.52609 -0.51072 -0.49748 -0.48993 -0.47030 -0.46702 -0.46229 -0.45249 -0.43566 -0.42525 -0.41584 -0.41194 -0.40089 -0.37738 -0.36778 -0.36741 -0.32240 -0.25728 0.00614 0.03311 0.03496 0.12471 0.13085 0.13522 0.15553 0.16947 0.17531 0.18405 0.18925 0.19381 0.19659 0.20009 0.20828 0.23042 0.24348 0.24798 0.25410 0.26398 0.26913 0.30113 0.31639 0.32100 0.32376 0.33149 0.34064 0.34893 0.35538 0.35868 0.36625 0.38047 0.38711 0.42711 0.43586 0.44614 0.44758 0.45938 0.47198 0.48124 0.48442 0.49756 0.50105 0.50287 0.50308 0.50862 0.52632 0.53987 0.54745 0.57174 0.59053 0.59130 0.61591 0.63356 0.63593 0.65681 0.66276 0.66970 0.67273 0.67465 0.68003 0.68863 0.69930 0.70513 0.71161 0.71497 0.72169 0.72478 0.73375 0.73915 0.74209 0.75429 0.76159 0.77243 0.79554 0.81179 0.81405 0.83217 0.84970 0.86028 0.87546 0.88079 0.89557 0.90877 0.91758 0.94234 0.97148 1.00133 1.00824 1.01631 1.02771 1.06597 1.07238 1.08584 1.08908 1.10931 1.11350 1.13447 1.13693 1.13953 1.16023 1.17157 1.18988 1.24797 1.25917 1.26890 1.27444 1.32355 1.33053 1.39201 1.40079 1.42999 1.46017 1.46844 1.47678 1.48324 1.49165 1.50432 1.51389 1.51755 1.55197 1.56180 1.56601 1.58011 1.58261 1.58759 1.59917 1.61079 1.61563 1.62164 1.62805 1.65372 1.65685 1.67533 1.68096 1.69010 1.70599 1.71646 1.74124 1.75096 1.76492 1.77236 1.78365 1.78878 1.80826 1.81793 1.82366 1.83887 1.84361 1.85978 1.88898 1.90497 1.90726 1.91678 1.94019 1.96587 1.97344 1.97845 1.99010 2.00351 2.00699 2.00981 2.04515 2.04700 2.10281 2.11922 2.11971 2.16804 2.17382 2.18090 2.20617 2.23335 2.24660 2.26570 2.29249 2.33214 2.34928 2.35961 2.40234 2.43700 2.44691 2.45352 2.46400 2.49173 2.50925 2.51495 2.53106 2.56459 2.57289 2.58097 2.58826 2.60345 2.61012 2.61538 2.64326 2.65569 2.66094 2.67282 2.67495 2.67786 2.68193 2.69031 2.71397 2.71490 2.72783 2.74417 2.74552 2.77855 2.78071 2.80028 2.81516 2.82960 2.83424 2.83892 2.86073 2.91666 2.92290 2.93121 2.95725 2.97149 2.98782 3.00409 3.00505 3.04536 3.05482 3.06096 3.06976 3.07890 3.13630 3.16489 3.23578 3.24934 3.25497 3.28737 3.31630 3.32563 3.34171 3.37929 3.45202 3.49233 3.49669 3.55124 3.59046 3.64408 3.67295 3.68818 3.76520 3.85392 3.87689 3.88131 3.89216 3.89487 3.89886 3.93284 3.93995 3.95910 4.06056 4.06696 4.11004 4.17030 4.17838 4.38241 4.38990 4.46545 4.90683 4.97201 5.04553 5.08290 5.09582 5.17736 5.24261 5.31056 5.58286 5.61227 5.84947 23.72280 23.87037 23.96882 24.01021 24.03251 24.09082 24.09452 24.12415 24.21887 24.27218 35.69904 49.99308 50.04922 50.11057 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 C O O O C C C C H H H H H H H H H H N C C C C C H H H H H 0.056406 -0.408367 -0.191691 -0.359304 0.022579 -0.319521 -0.305537 -0.308277 0.123812 0.127746 0.124059 0.114672 0.123867 0.118570 0.115109 0.119368 0.114546 0.281182 -0.354891 0.187230 -0.252995 0.032798 -0.254304 0.182261 0.188839 0.176824 0.177153 0.176440 0.191423 0.00000 5.29538537e+00 2.15751128e+00 4.79255531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.4595 5.4838 1.2181 14.5848 -40.6206 -83.8539 -88.9782 -3.9411 -4.3469 3.7897 30.5303 -12.7030 -17.8273 -3.9411 -4.3469 3.7897 227.1586 18.9648 -4.7052 43.7150 18.6491 9.5636 -4.9295 -0.9400 -4.6221 6.9658 -4181.1274 -728.2923 -283.9596 22.5825 -36.8031 24.4517 25.6394 11.7312 -0.7878 -887.5189 -1002.7801 -171.2392 27.7095 1.4425 -7.4156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -670.3597163 8.036E-9 6.505E-6 22.7109365,-9.5159335,-13.195003,-2.8046549,-3.2897306,2.8464177 C01 [X(C10H15N1O3)] 5.2895023 2.1678818 0.4970921 -0.000002365 -0.000000872 -0.000000199 -0.000007848 0.000000131 -0.000002569 -0.000002014 0.000004322 -0.000002282 -0.000002357 0.000007862 -0.000000833 0.000000709 0.000009008 -0.000000258 -0.000000687 0.000013341 -0.000001318 0.000004456 0.000008500 0.000001201 -0.000001094 0.000006241 -0.000000639 0.000000094 0.000015714 -0.000000779 0.000001123 0.000014679 -0.000000211 -0.000003707 0.000013833 -0.000002657 0.000005587 0.000010361 0.000001554 0.000005498 0.000005099 0.000001724 0.000006537 0.000009451 0.000002013 -0.000004441 0.000006528 -0.000002029 0.000001068 0.000007937 -0.000000099 -0.000000591 0.000002924 0.000000064 -0.000003382 -0.000004040 -0.000001083 0.000000332 -0.000007390 -0.000000083 -0.000003662 -0.000010008 -0.000000896 -0.000002765 -0.000014200 -0.000000138 0.000001269 -0.000015272 0.000001241 0.000003969 -0.000012343 0.000002043 0.000002402 -0.000008692 0.000001984 -0.000006838 -0.000009134 -0.000002053 -0.000004791 -0.000016309 -0.000000858 0.000002219 -0.000018295 0.000001845 0.000006984 -0.000013129 0.000003426 0.000004294 -0.000006249 0.000001890 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,1,5,2,3,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;4.2,6.1/rA:29C2O1OOCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 DGARAY Auto-generated custom job for TS_Lin_NitroMethane EM64L-G09RevD.01 81 C1[X(C10H15NO3)] RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) 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 0 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,1,5,2,3,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;4.2,6.1/rA:29C2O1OOCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Auto-generated custom job for TS_Lin_NitroMethane Redundant internal coordinates found in file. 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 12 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 12.0000000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 -3.6000000 -5.6000000 -5.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "TS_Lin_NitroMethane.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 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 18 19 19 20 20 21 21 22 22 23 23 24 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 24 21 25 22 26 23 27 24 28 29 1.2086 1.2884 1.578 1.6666 1.4125 1.5335 1.5313 1.5304 1.0933 1.0941 1.0933 1.0939 1.0924 1.0944 1.0927 1.0944 1.0936 1.1664 1.3349 1.3347 1.3813 1.0832 1.3905 1.0818 1.3905 1.0834 1.3814 1.0817 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 130.4644 125.4113 104.124 117.4274 107.9519 103.221 111.2113 111.6004 110.0198 109.8801 110.6705 110.4485 110.1543 110.5069 108.5413 108.57 108.5617 110.128 110.4157 110.8803 108.3954 108.5554 108.3962 110.0983 110.7822 110.5674 108.8655 108.2418 108.2152 118.9143 119.0539 122.0316 120.4504 116.2002 123.3494 118.6227 119.8877 121.4895 119.8206 120.0965 120.0828 118.614 121.4904 119.8956 120.4606 116.2917 123.2477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 1 1 18 18 19 19 25 25 -1 -2 176.6048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2094 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 2 18 2 2 3 3 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 28 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 19 19 19 19 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 20 24 20 24 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 29 -1.5672 178.2143 35.6902 -142.3439 -144.229 37.7369 108.8882 178.4817 60.5512 -63.5674 -59.5689 -179.4603 60.5856 59.1924 -60.699 179.347 -178.7172 61.3914 -58.5627 54.4818 -65.1908 174.6508 -59.2537 -178.9262 60.9153 179.1258 59.4533 -60.7052 -53.7558 -174.2296 65.8031 60.1192 -60.3547 179.6781 -178.1782 61.348 -58.6193 -179.9089 0.0638 -0.048 179.9246 179.9119 -0.1146 0.0512 -179.9752 0.0212 179.9301 -179.9494 -0.0405 0.001 179.9342 -179.9064 0.0268 0.0021 179.9607 -179.9311 0.0275 -0.0275 -179.9991 -179.9868 0.0416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 2.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point 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. -0.07135 0.00174 0.00275 0.00403 0.00446 0.00553 0.00954 0.01440 0.01658 0.01726 0.01766 0.02177 0.02496 0.02539 0.02632 0.02775 0.02859 0.03110 0.03154 0.03695 0.04190 0.04374 0.04452 0.04496 0.04565 0.04612 0.04659 0.04671 0.04819 0.06500 0.07439 0.09016 0.10739 0.11313 0.12064 0.12097 0.12136 0.12411 0.12506 0.12848 0.12918 0.13394 0.14025 0.14376 0.14811 0.14820 0.18280 0.18375 0.18531 0.19455 0.20613 0.20855 0.21328 0.24372 0.25850 0.27755 0.27884 0.28763 0.30945 0.33731 0.33757 0.33823 0.33924 0.34022 0.34087 0.34449 0.34526 0.34670 0.36627 0.36746 0.36848 0.36982 0.37027 0.39103 0.43690 0.43898 0.44018 0.50255 0.52558 0.56073 0.85295 R4 R3 R18 A1 R2 1 -0.71318 -0.39836 0.33902 -0.28308 0.26680 A2 A3 R5 A48 A6 Angle between quadratic step and forces= 65.17 degrees. 1 2 0.00008807 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 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 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 2.28384 2.43463 2.98205 3.14938 2.66916 2.89795 2.89378 2.89204 2.06598 2.06750 2.06600 2.06719 2.06433 2.06810 2.06485 2.06818 2.06665 2.20417 2.52265 2.52223 2.61033 2.04689 2.62760 2.04422 2.62767 2.04741 2.61046 2.04419 2.04735 2.27703 2.18884 1.81731 2.04949 1.88412 1.80155 1.94100 1.94780 1.92021 1.91777 1.93156 1.92769 1.92255 1.92871 1.89440 1.89490 1.89476 1.92210 1.92712 1.93523 1.89186 1.89465 1.89187 1.92158 1.93351 1.92977 1.90006 1.88918 1.88871 2.07545 2.07788 2.12985 2.10226 2.02808 2.15285 2.07036 2.09244 2.12039 2.09126 2.09608 2.09584 2.07021 2.12041 2.09257 2.10243 2.02967 2.15108 3.08234 3.19761 -0.02735 3.11043 0.62291 -2.48437 -2.51727 0.65863 1.90046 3.11509 1.05682 -1.10946 -1.03967 -3.13217 1.05742 1.03310 -1.05940 3.13019 -3.11920 1.07148 -1.02211 0.95089 -1.13779 3.04823 -1.03417 -3.12285 1.06317 3.12634 1.03766 -1.05950 -0.93822 -3.04088 1.14848 1.04928 -1.05339 3.13597 -3.10980 1.07072 -1.02310 -3.14000 0.00111 -0.00084 3.14028 3.14005 -0.00200 0.00089 -3.14116 0.00037 3.14037 -3.14071 -0.00071 0.00002 3.14044 -3.13996 0.00047 0.00004 3.14091 -3.14039 0.00048 -0.00048 -3.14158 -3.14136 0.00073 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 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 0.00001 2.28384 2.43463 2.98206 3.14940 2.66916 2.89795 2.89378 2.89204 2.06598 2.06750 2.06600 2.06719 2.06433 2.06810 2.06485 2.06818 2.06665 2.20417 2.52265 2.52223 2.61033 2.04689 2.62760 2.04422 2.62767 2.04741 2.61046 2.04419 2.04735 2.27704 2.18885 1.81730 2.04950 1.88413 1.80154 1.94101 1.94780 1.92021 1.91777 1.93156 1.92769 1.92255 1.92871 1.89441 1.89490 1.89476 1.92210 1.92712 1.93522 1.89186 1.89465 1.89187 1.92158 1.93351 1.92977 1.90006 1.88918 1.88871 2.07545 2.07788 2.12985 2.10226 2.02808 2.15285 2.07036 2.09244 2.12039 2.09126 2.09608 2.09584 2.07021 2.12041 2.09257 2.10243 2.02967 2.15108 3.08234 3.19761 -0.02736 3.11040 0.62293 -2.48436 -2.51724 0.65866 1.90042 3.11504 1.05676 -1.10952 -1.03973 -3.13224 1.05736 1.03304 -1.05946 3.13014 -3.11926 1.07142 -1.02217 0.95089 -1.13779 3.04823 -1.03417 -3.12285 1.06318 3.12634 1.03766 -1.05950 -0.93827 -3.04094 1.14843 1.04922 -1.05345 3.13592 -3.10986 1.07066 -1.02316 -3.14001 0.00111 -0.00084 3.14028 3.14007 -0.00199 0.00090 -3.14116 0.00037 3.14037 -3.14071 -0.00071 0.00002 3.14045 -3.13996 0.00047 0.00003 3.14090 -3.14039 0.00048 -0.00048 -3.14157 -3.14136 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000369 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.858335e-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 1 1 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 18 19 19 20 20 21 21 22 22 23 23 24 2 3 18 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 20 24 21 25 22 26 23 27 24 28 29 1.2086 1.2884 1.578 1.6666 1.4125 1.5335 1.5313 1.5304 1.0933 1.0941 1.0933 1.0939 1.0924 1.0944 1.0927 1.0944 1.0936 1.1664 1.3349 1.3347 1.3813 1.0832 1.3905 1.0818 1.3905 1.0834 1.3814 1.0817 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 18 18 20 19 19 21 20 20 22 21 21 23 22 22 24 19 19 23 1 1 1 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 18 18 4 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 20 24 24 21 25 25 22 26 26 23 27 27 24 28 28 23 29 29 130.4644 125.4113 104.124 117.4274 107.9519 103.221 111.2113 111.6004 110.0198 109.8801 110.6705 110.4485 110.1543 110.5069 108.5413 108.57 108.5617 110.128 110.4157 110.8803 108.3954 108.5554 108.3962 110.0983 110.7822 110.5674 108.8655 108.2418 108.2152 118.9143 119.0539 122.0316 120.4504 116.2002 123.3494 118.6227 119.8877 121.4895 119.8206 120.0965 120.0828 118.614 121.4904 119.8956 120.4606 116.2917 123.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 1 18 19 25 -1 176.6048 -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 2 18 2 2 3 3 1 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 18 18 24 24 18 18 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 28 1 1 1 1 1 1 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 19 19 19 19 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 20 20 20 20 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 20 24 20 24 5 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 21 25 21 25 23 29 23 29 22 26 22 26 23 27 23 27 24 28 24 28 19 29 19 -1.5672 178.2143 35.6902 -142.3439 -144.229 37.7369 108.8882 178.4817 60.5512 -63.5674 -59.5689 -179.4603 60.5856 59.1924 -60.699 179.347 -178.7172 61.3914 -58.5627 54.4818 -65.1908 174.6508 -59.2537 -178.9262 60.9153 179.1258 59.4533 -60.7052 -53.7558 -174.2296 65.8031 60.1192 -60.3547 179.6781 -178.1782 61.348 -58.6193 -179.9089 0.0638 -0.048 179.9246 179.9119 -0.1146 0.0512 -179.9752 0.0212 179.9301 -179.9494 -0.0405 0.001 179.9342 -179.9064 0.0268 0.0021 179.9607 -179.9311 0.0275 -0.0275 -179.9991 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 859.9049108718 342 568 356 53 53 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 29 29 29 1.00e+00 60 F Grimme-D2 -0.0166635933 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion NitroMethane 36.562000 1.909095 0.000000 1.208556 0.000000 1.288351 2.267471 0.000000 2.532863 2.895152 1.666582 0.000000 3.372396 3.722071 2.494716 1.412458 0.000000 4.649019 4.764885 3.828644 2.310309 1.533528 0.000000 4.034529 4.729399 2.911590 2.430045 1.531322 2.510881 0.000000 3.339476 3.434807 2.954249 2.434890 1.530400 2.507984 2.518248 0.000000 5.075797 5.302241 4.110536 2.554239 2.172190 1.093270 2.749908 3.464399 0.000000 5.466029 5.590195 4.648998 3.280034 2.169070 1.094073 2.757988 2.760422 1.775651 0.000000 4.710102 4.550225 4.135370 2.563570 2.172936 1.093282 3.467346 2.742492 1.775329 1.775888 0.000000 4.510659 5.266087 3.260872 2.658560 2.166672 2.745201 1.093908 3.469703 2.530239 3.099726 3.747896 0.000000 3.605754 4.484185 2.542449 2.742930 2.169176 3.466230 1.092397 2.761082 3.750307 3.763891 4.310971 1.773182 0.000000 4.947344 5.564407 3.916636 3.373012 2.176523 2.770204 1.094392 2.778940 3.112243 2.566002 3.775765 1.776585 1.773583 0.000000 3.387119 3.092018 3.312419 2.658738 2.164559 2.747779 3.468368 1.092672 3.745818 3.114524 2.528552 4.304185 3.754670 3.785687 0.000000 4.385075 4.482674 3.952525 3.375322 2.174509 2.760719 2.782422 1.094432 3.769911 2.561260 3.093449 3.785083 3.131065 2.594863 1.779065 0.000000 2.806206 3.079244 2.601360 2.756432 2.171197 3.466392 2.757008 1.093623 4.311602 3.764003 3.749763 3.757977 2.548503 3.116035 1.771457 1.772587 0.000000 1.578034 2.482127 2.267655 3.874830 4.595013 6.002900 4.847023 4.514935 6.370959 6.749697 6.199031 5.282602 4.107325 5.726810 4.736511 5.445893 3.712328 0.000000 2.742441 3.555852 3.335887 4.983985 5.644344 7.091767 5.709599 5.527481 7.435463 7.798063 7.339722 6.116112 4.844070 6.540997 5.806713 6.384672 4.631441 1.166399 0.000000 3.553000 4.075378 4.364844 5.943037 6.747110 8.130737 6.949367 6.595203 8.460452 8.899754 8.260922 7.318972 6.133408 7.814137 6.718535 7.497570 5.731246 2.155970 1.334931 0.000000 4.894897 5.440622 5.620867 7.240316 7.987216 9.410020 8.044938 7.814628 9.723662 10.143136 9.592578 8.394895 7.146185 8.865501 7.997576 8.657737 6.888676 3.412696 2.357781 1.381327 0.000000 5.465822 6.195190 5.977142 7.642738 8.220554 9.706893 8.031390 8.056816 10.012551 10.347058 10.028051 8.381123 7.035685 8.760786 8.406711 8.792903 7.068809 3.891239 2.724842 2.383618 1.390466 0.000000 4.941649 5.836015 5.228762 6.876845 7.290433 8.802751 6.930281 7.158363 9.111164 9.361697 9.234892 7.299234 5.888933 7.589013 7.651282 7.812685 6.160935 3.413670 2.357765 2.743662 2.406209 1.390502 0.000000 3.615143 4.575471 3.862934 5.508064 5.932196 7.441343 5.665031 5.827420 7.770576 8.025691 7.855293 6.072722 4.659669 6.377682 6.314898 6.534836 4.860987 2.157311 1.334706 2.335273 2.743528 2.383599 1.381394 0.000000 3.393418 3.640550 4.379222 5.808033 6.744343 8.022569 7.166452 6.592616 8.353151 8.858672 8.016849 7.523823 6.473193 8.077713 6.548746 7.562624 5.832384 2.377622 2.057206 1.083168 2.174024 3.391448 3.824329 3.283293 0.000000 5.669757 6.069819 6.486152 8.058593 8.882467 10.264864 9.027466 8.694024 10.571442 11.035973 10.375288 9.360910 8.161664 9.872406 8.787820 9.565801 7.793390 4.288617 3.332642 2.137157 1.081754 2.162161 3.396833 3.824898 2.516050 0.000000 6.549012 7.262134 7.045127 8.711328 9.268526 10.761850 9.017479 9.093792 11.057038 11.383192 11.101908 9.350279 7.998694 9.715052 9.459875 9.796438 8.088870 4.974681 3.808285 3.370246 2.148983 1.083443 2.148871 3.370168 4.303387 2.498857 0.000000 5.741925 6.695393 5.869467 7.466630 7.735296 9.249899 7.183455 7.615237 9.544309 9.721019 9.776850 7.538600 6.104424 7.736329 8.217319 8.159859 6.613105 4.289992 3.332607 3.825020 3.396820 2.162191 1.081740 2.137288 4.904835 4.308957 2.498678 0.000000 3.508995 4.570829 3.451588 4.997320 5.224778 6.742974 4.777685 5.164968 7.075707 7.241027 7.264674 5.216741 3.726601 5.417153 5.799917 5.780248 4.218072 2.381525 2.058211 3.284257 3.824541 3.391092 2.173268 1.083410 4.115007 4.905080 4.302674 2.514746 0.000000 C10H15NO3 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 0 182.11189999999993 AuxInfo=1/0/N:22,21,23,20,24,19;6,7,8,1,5,2,3,4/E:(2,3)(4,5);(1,2,3)/CRV:1.3,2.3,3.3,4.3,5.3;4.2,6.1/rA:29C2O1OOCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;s1;s3;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;;s18;s19;s20;s21;s22;s19s23;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6466248 0.2459255 0.2266052 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. NBasis= 342 RedAO= T EigKep= 4.85D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -670.359716264325 -670.359716264 1 6.679242805028e+02 -3.287097647288e+03 1.088927305072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 404272 IEndB= 404272 NGot= 2952790016 MDV= 2952529477 LenX= 2952529477 LenY= 2952402300 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 36.5620, EpsInf= 1.9091) 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. MDV= 2952789380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.70D-14 1.11D-09 XBig12= 1.14D+02 5.39D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.70D-14 1.11D-09 XBig12= 1.66D+01 9.81D-01. 87 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 4.80D-01 7.81D-02. 87 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 5.00D-03 1.15D-02. 87 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 4.02D-05 1.06D-03. 87 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 2.47D-07 5.43D-05. 82 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 1.29D-09 3.31D-06. 31 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 6.57D-12 2.41D-07. 4 vectors produced by pass 8 Test12= 1.70D-14 1.11D-09 XBig12= 2.82D-14 2.15D-08. 2 vectors produced by pass 9 Test12= 1.70D-14 1.11D-09 XBig12= 2.30D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.870 -18.786 192.143 9.397 1.433 117.826 212.222 -10.065 158.936 12.045 -1.391 105.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6668.300S Fri Nov 6 16:25:48 2020 -19.29075 -19.23254 -19.20230 -14.50131 -10.35354 -10.35345 -10.34775 -10.32480 -10.32214 -10.31335 -10.31324 -10.25938 -10.25290 -10.25254 -1.17412 -1.10637 -1.09751 -1.04138 -0.93539 -0.89799 -0.86171 -0.77587 -0.77290 -0.76086 -0.75542 -0.67896 -0.64581 -0.60307 -0.60253 -0.58402 -0.56844 -0.54744 -0.54272 -0.53744 -0.53344 -0.52609 -0.51072 -0.49748 -0.48993 -0.47030 -0.46702 -0.46229 -0.45249 -0.43566 -0.42525 -0.41584 -0.41194 -0.40089 -0.37738 -0.36778 -0.36741 -0.32240 -0.25728 0.00614 0.03311 0.03496 0.12471 0.13085 0.13522 0.15553 0.16947 0.17531 0.18405 0.18925 0.19381 0.19659 0.20009 0.20828 0.23042 0.24348 0.24798 0.25410 0.26398 0.26913 0.30113 0.31639 0.32100 0.32376 0.33149 0.34064 0.34893 0.35538 0.35868 0.36625 0.38047 0.38711 0.42711 0.43586 0.44614 0.44758 0.45938 0.47198 0.48124 0.48442 0.49756 0.50105 0.50287 0.50308 0.50862 0.52632 0.53987 0.54745 0.57174 0.59053 0.59130 0.61591 0.63356 0.63593 0.65681 0.66276 0.66970 0.67273 0.67465 0.68003 0.68863 0.69930 0.70513 0.71160 0.71497 0.72169 0.72478 0.73375 0.73915 0.74209 0.75429 0.76159 0.77243 0.79554 0.81179 0.81405 0.83217 0.84970 0.86028 0.87546 0.88079 0.89557 0.90877 0.91758 0.94234 0.97148 1.00133 1.00824 1.01631 1.02771 1.06597 1.07238 1.08584 1.08908 1.10931 1.11350 1.13447 1.13693 1.13953 1.16023 1.17157 1.18988 1.24797 1.25917 1.26890 1.27444 1.32355 1.33053 1.39201 1.40079 1.42999 1.46017 1.46844 1.47678 1.48324 1.49165 1.50432 1.51389 1.51755 1.55197 1.56180 1.56601 1.58011 1.58261 1.58759 1.59917 1.61079 1.61563 1.62164 1.62805 1.65372 1.65685 1.67533 1.68096 1.69010 1.70599 1.71646 1.74124 1.75096 1.76492 1.77236 1.78365 1.78878 1.80826 1.81793 1.82366 1.83887 1.84361 1.85978 1.88898 1.90497 1.90726 1.91678 1.94019 1.96587 1.97344 1.97845 1.99010 2.00351 2.00699 2.00981 2.04515 2.04700 2.10281 2.11922 2.11971 2.16804 2.17382 2.18090 2.20617 2.23335 2.24660 2.26570 2.29249 2.33214 2.34928 2.35961 2.40234 2.43700 2.44691 2.45352 2.46400 2.49173 2.50925 2.51495 2.53106 2.56459 2.57289 2.58097 2.58826 2.60345 2.61012 2.61538 2.64326 2.65569 2.66094 2.67282 2.67495 2.67786 2.68193 2.69031 2.71397 2.71490 2.72783 2.74417 2.74552 2.77855 2.78071 2.80028 2.81516 2.82960 2.83424 2.83892 2.86073 2.91666 2.92290 2.93121 2.95725 2.97149 2.98782 3.00409 3.00505 3.04536 3.05482 3.06096 3.06976 3.07890 3.13630 3.16489 3.23578 3.24934 3.25497 3.28737 3.31630 3.32563 3.34171 3.37929 3.45202 3.49233 3.49669 3.55124 3.59046 3.64408 3.67295 3.68818 3.76520 3.85392 3.87689 3.88131 3.89216 3.89487 3.89886 3.93284 3.93995 3.95910 4.06056 4.06696 4.11004 4.17030 4.17838 4.38241 4.38990 4.46545 4.90683 4.97201 5.04553 5.08290 5.09582 5.17736 5.24261 5.31056 5.58286 5.61227 5.84947 23.72280 23.87037 23.96882 24.01021 24.03251 24.09082 24.09452 24.12415 24.21887 24.27218 35.69904 49.99308 50.04922 50.11057 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 C O O O C C C C H H H H H H H H H H N C C C C C H H H H H 0.056407 -0.408366 -0.191691 -0.359305 0.022579 -0.319521 -0.305537 -0.308277 0.123812 0.127746 0.124059 0.114673 0.123868 0.118570 0.115109 0.119368 0.114546 0.281182 -0.354890 0.187230 -0.252995 0.032798 -0.254304 0.182261 0.188838 0.176824 0.177153 0.176440 0.191423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 19 20 21 22 23 24 C O O O C C C C N C C C C C 0.056407 -0.408366 -0.191691 -0.359305 0.022579 0.056097 0.051573 0.040745 -0.073709 0.376068 -0.076171 0.209952 -0.077863 0.373683 0.00000 5.29538491e+00 2.15751080e+00 4.79258226e-01 3.00869839e+02 -1.87856443e+01 1.92143453e+02 9.39722295e+00 1.43341429e+00 1.17825642e+02 -842.0055 -19.0286 0.0004 0.0006 0.0008 10.0689 23.3793 31.8372 37.9795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -842.0055 25.4209 35.0249 38.5010 66.7247 81.2207 88.7175 121.4062 144.0180 226.0384 234.8203 260.7927 309.4092 319.3907 347.3044 363.8736 403.9845 417.6178 427.1059 471.2636 487.9230 552.2435 587.8429 661.5785 709.6295 752.4421 780.9301 785.7563 852.5890 911.0596 920.8353 930.6060 939.5844 976.9187 987.5810 1032.7349 1051.3606 1052.1929 1054.4734 1056.5756 1067.8855 1097.4443 1100.5301 1177.8930 1211.5036 1223.5420 1259.6327 1264.6049 1284.9877 1297.8067 1321.0616 1366.6443 1397.4005 1398.7181 1409.6000 1457.6054 1469.4947 1478.7017 1483.2164 1486.3263 1491.1327 1507.3850 1533.0250 1612.0853 1695.8977 1705.2802 1786.7484 3038.8856 3039.1482 3046.2271 3115.1067 3117.0669 3122.6461 3126.2596 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