Gaussian 09 GINC-KIMIK2109 DGARAY Auto-generated custom job for ts_py_adduct_IsoQuinoline EM64L-G09RevD.01 14-Dec-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=IsoQuinoline) 182.11189999999993 0 1 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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-15693.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB chk=ts_py_adduct_IsoQuinoline.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=5,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=5/2 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=5,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=5/2 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_py_adduct_IsoQuinoline 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 4 24 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 1.2153 1.2922 1.3593 1.8232 1.4529 1.5258 1.5269 1.5263 1.0929 1.0931 1.0931 1.0939 1.0892 1.0938 1.0939 1.0892 1.0938 1.0089 1.3645 1.3654 1.353 1.0813 1.4226 1.0806 1.3568 1.0845 1.4387 1.0818 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 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 3 3 3 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 24 24 24 3 4 4 24 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 19 23 29 23 29 29 127.2137 116.7652 116.0172 118.7001 124.6302 102.5589 110.8944 110.8884 109.9004 110.0766 112.1155 110.3916 110.3426 110.5168 108.6012 108.3887 108.5375 110.0923 111.3863 109.5996 108.7783 108.1223 108.7899 109.7148 111.0882 110.105 108.8158 108.1639 108.8902 118.2475 117.7518 123.4567 120.4274 115.6159 123.9207 118.0221 120.4293 121.5372 120.9734 119.3458 119.6672 120.0769 121.9876 117.896 110.2846 105.9525 87.4837 115.1839 114.398 119.1157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 2 3 1 1 1 1 1 1 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 18 20 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 22 28 28 28 1 1 1 1 3 3 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 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 3 4 4 24 24 24 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 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 5 19 23 29 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 3 23 29 3 23 29 22 26 22 26 23 27 23 27 24 28 24 28 3 19 29 3 19 29 10.2102 -170.5391 -175.1274 5.541 -56.7839 68.4897 -171.9072 177.0341 59.7553 -65.4853 -60.1649 179.7845 59.7329 57.8199 -62.2306 177.7177 -178.2214 61.728 -58.3236 51.195 -69.5601 169.9997 -61.4937 177.7512 57.3109 175.7424 54.9874 -65.4529 -171.7612 67.8816 -52.827 -58.976 -179.3332 59.9582 63.6881 -56.6692 -177.3777 -177.8053 0.0939 10.8559 -171.2449 -68.2206 171.939 28.4551 103.1583 -16.6822 -160.1661 -0.2385 178.549 -177.9556 0.8319 -3.1101 175.5458 178.1166 -3.2275 -3.3767 178.9579 177.9717 0.3062 -109.4922 12.7063 154.369 68.2674 -169.534 -27.8713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 154 174 0.10000e-02 0.10000e-05 F 945.4395549489 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= 4.73D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Berny optimization. saddle point Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01258 0.00172 0.00314 0.00370 0.00633 0.00737 0.00952 0.01184 0.01534 0.01710 0.01806 0.02285 0.02480 0.02680 0.03282 0.04150 0.04223 0.04411 0.04457 0.04531 0.04571 0.04604 0.05115 0.06235 0.06536 0.07433 0.07496 0.08343 0.10218 0.10749 0.11353 0.12053 0.12082 0.12155 0.12276 0.12367 0.12636 0.12680 0.13277 0.14038 0.14561 0.14736 0.14879 0.15358 0.18282 0.18485 0.18898 0.20391 0.20730 0.21707 0.23848 0.25395 0.28670 0.28778 0.30591 0.31608 0.33804 0.33837 0.34016 0.34067 0.34162 0.34247 0.34333 0.34625 0.35319 0.35558 0.36018 0.36173 0.36636 0.36927 0.37199 0.37659 0.38926 0.42047 0.46295 0.47711 0.53140 0.54037 0.56021 0.61982 0.86007 7.364144372e-10 -1.91915019e-08 Linear search 1 2 0.00031221 0.00000008 0.00000006 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 A50 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 2.29513 2.44307 2.57100 3.42759 2.74560 2.88426 2.88666 2.88552 2.06553 2.06565 2.06573 2.06735 2.05836 2.06691 2.06724 2.05811 2.06721 1.90756 2.57787 2.58194 2.55807 2.04369 2.68993 2.04258 2.56412 2.05005 2.72228 2.04475 2.04331 2.22301 2.03916 2.02095 2.08027 2.17455 1.79194 1.93558 1.93749 1.91733 1.91959 1.95525 1.92682 1.92350 1.92795 1.89649 1.89362 1.89466 1.92076 1.94106 1.91164 1.89992 1.88849 1.90108 1.91305 1.93712 1.92135 1.90193 1.88820 1.90139 2.06348 2.05647 2.15611 2.10210 2.01709 2.16321 2.05963 2.10242 2.12076 2.11147 2.08279 2.08861 2.09618 2.12888 2.05765 1.92781 1.85188 1.53095 2.00895 1.99415 2.07633 0.18681 -2.96757 -3.05080 0.10218 -1.00660 1.18172 -3.01520 3.08975 1.04266 -1.14285 -1.04834 3.13970 1.04611 1.01169 -1.08346 3.10613 -3.11158 1.07645 -1.01714 0.90321 -1.20365 2.97727 -1.06553 3.11079 1.00852 3.07870 0.97184 -1.13043 -3.00313 1.17833 -0.92820 -1.03204 -3.13377 1.04289 1.10563 -0.99610 -3.10262 -3.08720 0.01375 0.18528 -2.99695 -1.20306 2.98376 0.48948 1.80813 -0.28824 -2.78251 -0.00012 3.11249 -3.09752 0.01509 -0.05693 3.05758 3.11397 -0.05471 -0.05761 3.11777 3.11115 0.00335 -1.91745 0.22020 2.68228 1.19171 -2.95383 -0.49175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 -0.00002 -0.00022 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 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00043 0.00043 -0.00004 -0.00004 -0.00032 -0.00032 -0.00033 0.00024 0.00024 0.00025 0.00048 0.00048 0.00048 0.00042 0.00042 0.00042 0.00044 0.00044 0.00044 0.00048 0.00052 0.00052 0.00051 0.00054 0.00055 0.00049 0.00052 0.00053 0.00054 0.00052 0.00052 0.00055 0.00054 0.00053 0.00058 0.00057 0.00057 -0.00007 -0.00007 0.00002 0.00003 0.00010 0.00007 0.00015 0.00000 -0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00006 -0.00001 0.00002 -0.00002 -0.00022 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 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00043 0.00043 -0.00004 -0.00004 -0.00032 -0.00032 -0.00033 0.00024 0.00024 0.00025 0.00048 0.00048 0.00048 0.00042 0.00042 0.00042 0.00044 0.00044 0.00044 0.00048 0.00052 0.00052 0.00051 0.00054 0.00055 0.00049 0.00052 0.00053 0.00054 0.00052 0.00052 0.00055 0.00054 0.00053 0.00058 0.00057 0.00057 -0.00007 -0.00007 0.00002 0.00003 0.00010 0.00007 0.00015 0.00000 -0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00006 2.29512 2.44310 2.57098 3.42737 2.74562 2.88425 2.88665 2.88551 2.06552 2.06565 2.06573 2.06735 2.05837 2.06691 2.06724 2.05811 2.06721 1.90756 2.57789 2.58196 2.55805 2.04369 2.68994 2.04258 2.56410 2.05005 2.72231 2.04476 2.04332 2.22300 2.03918 2.02094 2.08029 2.17456 1.79193 1.93552 1.93752 1.91735 1.91959 1.95526 1.92681 1.92350 1.92796 1.89650 1.89363 1.89465 1.92076 1.94102 1.91167 1.89992 1.88851 1.90109 1.91304 1.93715 1.92134 1.90193 1.88820 1.90138 2.06348 2.05647 2.15611 2.10211 2.01709 2.16320 2.05962 2.10243 2.12076 2.11148 2.08278 2.08861 2.09619 2.12887 2.05765 1.92784 1.85189 1.53099 2.00893 1.99415 2.07631 0.18724 -2.96714 -3.05084 0.10214 -1.00692 1.18140 -3.01553 3.08999 1.04290 -1.14260 -1.04786 3.14018 1.04659 1.01210 -1.08305 3.10655 -3.11114 1.07690 -1.01669 0.90370 -1.20313 2.97779 -1.06502 3.11134 1.00907 3.07919 0.97236 -1.12991 -3.00259 1.17885 -0.92768 -1.03149 -3.13323 1.04343 1.10622 -0.99553 -3.10205 -3.08727 0.01369 0.18531 -2.99692 -1.20296 2.98383 0.48964 1.80814 -0.28826 -2.78245 -0.00013 3.11249 -3.09754 0.01509 -0.05692 3.05758 3.11396 -0.05472 -0.05763 3.11776 3.11115 0.00335 -1.91747 0.22022 2.68222 1.19169 -2.95381 -0.49181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001064 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.227544e-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 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 4 24 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 1.2145 1.2928 1.3605 1.8138 1.4529 1.5263 1.5276 1.527 1.093 1.0931 1.0931 1.094 1.0892 1.0938 1.0939 1.0891 1.0939 1.0094 1.3642 1.3663 1.3537 1.0815 1.4235 1.0809 1.3569 1.0848 1.4406 1.082 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 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 3 3 3 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 24 24 24 3 4 4 24 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 19 23 29 23 29 29 127.3693 116.835 115.7919 119.1908 124.5928 102.6704 110.9005 111.01 109.8551 109.9845 112.0277 110.3989 110.2086 110.4636 108.6608 108.4967 108.5558 110.0513 111.2148 109.529 108.8572 108.2023 108.9241 109.6098 110.9887 110.0853 108.9724 108.1859 108.9418 118.229 117.8273 123.536 120.4417 115.5709 123.943 118.0081 120.4599 121.5105 120.9784 119.335 119.6686 120.1023 121.9757 117.8949 110.4556 106.1047 87.7171 115.1045 114.2565 118.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 4 2 3 1 1 1 1 1 1 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 18 20 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 22 28 28 1 1 1 1 3 3 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 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 3 3 4 4 24 24 24 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 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 5 19 23 29 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 3 23 29 3 23 29 22 26 22 26 23 27 23 27 24 28 24 28 3 19 29 3 19 10.7034 -170.0294 -174.7981 5.8546 -57.6739 67.7074 -172.7581 177.0299 59.7402 -65.4805 -60.0654 179.8914 59.9375 57.9653 -62.0779 177.9682 -178.2805 61.6763 -58.2776 51.7502 -68.9638 170.5847 -61.0506 178.2354 57.7839 176.3964 55.6824 -64.7691 -172.0665 67.5133 -53.1818 -59.1314 -179.5516 59.7533 63.348 -57.0722 -177.7672 -176.8836 0.7881 10.6159 -171.7125 -68.9302 170.9567 28.0454 103.5985 -16.5147 -159.426 -0.0068 178.3325 -177.475 0.8643 -3.2618 175.1864 178.4173 -3.1345 -3.301 178.6351 178.256 0.1921 -109.8618 12.6164 153.683 68.2799 -169.2419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0194384001 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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 1.215344 0.000000 1.292198 2.246428 0.000000 1.359300 2.193783 2.249090 0.000000 2.490604 3.557664 2.754314 1.452873 0.000000 3.651655 4.481394 4.202228 2.324396 1.525762 0.000000 3.057938 4.137775 2.951498 2.454529 1.526922 2.499089 0.000000 3.103445 4.222021 2.951229 2.453964 1.526349 2.501312 2.532996 0.000000 3.849768 4.501334 4.566213 2.560171 2.164374 1.092932 2.726020 3.456596 0.000000 4.565155 5.490034 4.912824 3.302189 2.163909 1.093134 2.761116 2.759959 1.775282 0.000000 3.875036 4.553969 4.568345 2.558359 2.166041 1.093053 3.456113 2.735043 1.772847 1.774670 0.000000 3.241541 4.105793 3.399327 2.647766 2.162330 2.751938 1.093885 3.476989 2.524285 3.136703 3.742715 0.000000 2.917375 4.023369 2.385675 2.806072 2.175015 3.459035 1.089173 2.761536 3.743965 3.751105 4.308066 1.774808 0.000000 4.103329 5.208739 3.902038 3.387745 2.156037 2.710483 1.093837 2.818523 3.024857 2.517689 3.728918 1.771276 1.774897 0.000000 4.134706 5.277690 3.888436 3.390335 2.157077 2.728579 2.805734 1.093941 3.740654 2.533111 3.058316 3.811237 3.129261 2.649787 0.000000 2.943166 4.085976 2.367895 2.787789 2.170786 3.458614 2.769375 1.089159 4.303841 3.756379 3.744347 3.756328 2.551087 3.166536 1.775257 0.000000 3.335552 4.271033 3.422170 2.659099 2.161933 2.742407 3.477862 1.093815 3.737766 3.115066 2.520860 4.301717 3.760212 3.813869 1.771769 1.775980 0.000000 3.507756 3.498029 2.945445 4.722211 5.480077 6.829504 5.878332 5.191513 7.262429 7.584129 6.888128 6.322085 5.198399 6.762511 6.131131 4.381925 5.231048 0.000000 3.137462 3.014942 2.629460 4.462078 5.311421 6.670317 5.538091 5.293524 6.967437 7.467005 6.834595 5.834168 4.835563 6.487758 6.256416 4.531747 5.463350 1.008908 0.000000 3.654497 3.059257 3.559119 4.987907 6.076536 7.300241 6.339677 6.277459 7.441420 8.202078 7.404628 6.440113 5.741443 7.366011 7.299777 5.649702 6.363782 2.045189 1.364487 0.000000 3.935752 3.232823 3.965705 5.223049 6.344622 7.505389 6.386346 6.826865 7.460988 8.424000 7.729018 6.270311 5.812370 7.437439 7.827290 6.274627 7.040237 3.257262 2.358442 1.352966 0.000000 3.724624 3.348383 3.562054 4.936712 5.857615 7.069312 5.580700 6.468175 6.968329 7.898227 7.486770 5.388563 4.931904 6.582404 7.372941 5.905797 6.893274 3.722015 2.713506 2.379644 1.422570 0.000000 3.179462 3.266195 2.614487 4.358597 5.019589 6.369492 4.620649 5.486411 6.409772 7.088104 6.872848 4.614389 3.822988 5.556000 6.312366 4.825870 6.035306 3.283844 2.367647 2.757413 2.418979 1.356845 0.000000 2.693770 2.978845 1.823160 3.942447 4.556227 6.001562 4.476779 4.659402 6.271684 6.705013 6.366514 4.775084 3.656978 5.387459 5.530677 3.864584 5.088586 2.040817 1.365351 2.404201 2.811027 2.422290 1.438693 0.000000 4.309578 3.601775 4.330036 5.574292 6.724045 7.874100 7.164763 6.816705 8.055893 8.805207 7.841337 7.304000 6.624693 8.188670 7.862687 6.220124 6.743197 2.311067 2.075257 1.081271 2.152305 3.394591 3.835426 3.335295 0.000000 4.746558 3.862821 4.949175 5.960869 7.175089 8.227956 7.254055 7.741367 8.092555 9.192351 8.401662 7.036768 6.753977 8.322413 8.762926 7.255371 7.894740 4.151748 3.340518 2.116395 1.080591 2.190770 3.399753 3.890345 2.503927 0.000000 4.476471 4.074116 4.405411 5.558856 6.445660 7.562631 6.003773 7.217002 7.324021 8.373548 8.054451 5.638607 5.408064 6.971048 8.076281 6.721014 7.704734 4.803968 3.796163 3.358309 2.170750 1.084539 2.115178 3.408742 4.299633 2.519953 0.000000 3.624856 3.942136 2.954361 4.590227 4.993206 6.327832 4.274578 5.537028 6.327280 6.928375 6.981427 4.216486 3.411493 5.098257 6.225744 4.901124 6.249385 4.169225 3.338234 3.838302 3.413773 2.136918 1.081791 2.167131 4.915237 4.315048 2.466844 0.000000 3.258504 3.819168 2.078445 4.326529 4.623329 6.137264 4.448025 4.456285 6.541685 6.697336 6.549238 4.940273 3.505797 5.204796 5.190970 3.507440 4.977203 2.329674 2.062266 3.309059 3.825905 3.356478 2.180088 1.081258 4.132766 4.904649 4.262997 2.513009 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6463226 0.3739374 0.3697054 -19.24733 -19.21627 -19.17543 -14.48657 -10.40950 -10.37795 -10.33814 -10.33239 -10.29983 -10.28586 -10.27948 -10.25900 -10.25662 -10.25633 -1.19122 -1.10054 -1.08208 -1.05980 -0.91480 -0.89351 -0.87984 -0.77950 -0.77915 -0.75587 -0.73668 -0.70002 -0.66963 -0.61296 -0.58300 -0.58077 -0.56023 -0.55060 -0.54551 -0.54376 -0.53151 -0.51340 -0.50855 -0.49716 -0.48773 -0.46314 -0.46170 -0.45377 -0.44513 -0.43887 -0.42335 -0.42096 -0.40678 -0.38444 -0.37882 -0.35960 -0.34208 -0.32947 -0.28732 0.03737 0.08076 0.11770 0.13463 0.15266 0.15677 0.16344 0.17051 0.18129 0.18774 0.19062 0.19294 0.20800 0.21661 0.22451 0.22800 0.24177 0.24602 0.25744 0.26481 0.26999 0.29262 0.31045 0.31464 0.32174 0.33386 0.34427 0.36142 0.36602 0.36868 0.37752 0.40668 0.41163 0.43968 0.44875 0.45053 0.46344 0.47575 0.48572 0.49167 0.49992 0.50529 0.51359 0.52019 0.52450 0.53335 0.53953 0.54754 0.56478 0.58089 0.59988 0.60857 0.61774 0.63538 0.64696 0.65294 0.66535 0.67057 0.67405 0.68104 0.68320 0.69244 0.69482 0.70778 0.71161 0.71553 0.72159 0.72432 0.72627 0.73802 0.74759 0.75286 0.75919 0.76528 0.78406 0.79245 0.82149 0.83240 0.85824 0.86672 0.88960 0.90062 0.91284 0.94274 0.97185 0.98309 1.00771 1.01339 1.03275 1.05222 1.05929 1.07883 1.09769 1.10518 1.11128 1.12473 1.14021 1.15720 1.17807 1.18770 1.22302 1.23535 1.26132 1.26988 1.29703 1.31019 1.33890 1.36638 1.39585 1.42652 1.44436 1.46480 1.47261 1.48078 1.49177 1.51565 1.52319 1.54405 1.55158 1.55630 1.56670 1.57090 1.57812 1.59997 1.61668 1.62493 1.63079 1.63548 1.63668 1.64983 1.66509 1.67571 1.69179 1.69951 1.70872 1.72290 1.73843 1.74865 1.75416 1.76273 1.78015 1.81087 1.81687 1.82188 1.84020 1.85397 1.85822 1.87631 1.87858 1.89608 1.90246 1.90837 1.92655 1.93945 1.94986 1.96685 1.99136 2.00270 2.01173 2.01625 2.03000 2.03499 2.04503 2.06218 2.08893 2.10812 2.14341 2.14950 2.17253 2.19636 2.21095 2.25284 2.25623 2.29854 2.30114 2.35310 2.36048 2.36709 2.39863 2.43731 2.44548 2.45110 2.46095 2.46956 2.49568 2.50963 2.55633 2.56672 2.57371 2.57995 2.59305 2.59611 2.60710 2.61766 2.62998 2.64904 2.66458 2.66988 2.67778 2.69421 2.71191 2.72791 2.73140 2.73943 2.75518 2.77167 2.77507 2.78789 2.79996 2.80399 2.82340 2.83111 2.86348 2.87640 2.93243 2.94603 2.96805 2.97276 2.98404 3.00648 3.01159 3.03335 3.03564 3.06524 3.09036 3.10735 3.12861 3.14968 3.15225 3.15892 3.25168 3.25774 3.27936 3.28553 3.34360 3.38043 3.42010 3.44219 3.50833 3.53774 3.58047 3.60548 3.64336 3.65958 3.70800 3.75443 3.77427 3.83413 3.87911 3.89276 3.89790 3.93351 3.93787 3.95603 3.98267 4.07056 4.09409 4.12159 4.17364 4.21072 4.23923 4.38379 4.46319 4.49169 4.93763 5.05903 5.08396 5.15003 5.18464 5.25617 5.30430 5.36245 5.61461 5.91654 6.05156 23.72307 23.85272 23.94390 24.00953 24.02419 24.03572 24.09395 24.09630 24.30667 24.32870 35.73584 50.05186 50.11549 50.20354 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 0.497065 -0.449023 -0.480591 -0.361132 0.003228 -0.300012 -0.326235 -0.318495 0.125704 0.125864 0.125521 0.126562 0.136824 0.126109 0.124822 0.135077 0.123986 0.297577 -0.359514 0.142689 -0.258865 -0.032428 -0.219538 0.223186 0.167832 0.147349 0.150415 0.150529 0.175494 0.00000 3.6786 2.2443 4.2618 6.0607 -66.8924 -81.6637 -77.5362 -5.5455 2.6095 -7.6605 8.4717 -6.2996 -2.1721 -5.5455 2.6095 -7.6605 14.6301 -2.8017 14.9116 14.4822 -20.3116 -0.0827 24.0469 0.4950 10.0223 -10.5980 -3248.7635 -508.6155 -447.0430 -125.6412 -51.3474 -11.8058 -16.0045 32.8200 -15.5481 -608.5236 -592.2489 -158.9915 -30.2763 6.5048 -7.8818 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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 1.214529 0.000000 1.292818 2.247773 0.000000 1.360512 2.194976 2.247883 0.000000 2.491274 3.558033 2.750726 1.452910 0.000000 3.654731 4.485339 4.200426 2.326648 1.526283 0.000000 3.058505 4.135833 2.950394 2.455177 1.527553 2.499339 0.000000 3.106365 4.226357 2.946502 2.456286 1.526950 2.500825 2.532711 0.000000 3.853056 4.504516 4.566746 2.562115 2.164999 1.093030 2.727303 3.456645 0.000000 4.566018 5.492047 4.907514 3.302981 2.162648 1.093097 2.757846 2.756612 1.775995 0.000000 3.879771 4.561975 4.566447 2.562017 2.165895 1.093138 3.456280 2.732957 1.774200 1.774913 0.000000 3.249182 4.110197 3.408311 2.651860 2.162448 2.747753 1.093995 3.477154 2.520546 3.127456 3.740561 0.000000 2.908493 4.010605 2.377973 2.799584 2.173489 3.458322 1.089240 2.763343 3.742579 3.749580 4.306583 1.775826 0.000000 4.102056 5.206394 3.895339 3.388351 2.155638 2.713170 1.093764 2.811191 3.031800 2.516555 3.729569 1.772202 1.776380 0.000000 4.135835 5.280368 3.881404 3.391507 2.156265 2.727325 2.800730 1.093936 3.739074 2.528524 3.056833 3.804557 3.129364 2.636378 0.000000 2.941215 4.084682 2.359219 2.786085 2.170037 3.457684 2.770144 1.089107 4.303390 3.753631 3.741138 3.759233 2.554125 3.160052 1.776946 0.000000 3.343619 4.282602 3.422134 2.664302 2.162291 2.739586 3.477997 1.093919 3.735986 3.109152 2.515866 4.302491 3.762203 3.806646 1.772096 1.776593 0.000000 3.530834 3.535698 2.949918 4.745415 5.490936 6.847971 5.879025 5.197543 7.284446 7.594386 6.913207 6.335815 5.185296 6.752743 6.130930 4.375520 5.251437 0.000000 3.147140 3.039179 2.624658 4.471324 5.309810 6.675599 5.528876 5.288059 6.976577 7.464834 6.845601 5.838715 4.812711 6.469977 6.245335 4.516028 5.470416 1.009436 0.000000 3.672780 3.094420 3.559952 5.010631 6.088234 7.322594 6.341744 6.283602 7.468648 8.217043 7.434416 6.456905 5.725249 7.361324 7.300701 5.642239 6.383241 2.045123 1.364152 0.000000 3.950555 3.260116 3.967528 5.243283 6.355264 7.526698 6.388176 6.832332 7.487587 8.438350 7.757442 6.287191 5.795195 7.434400 7.827367 6.267827 7.057726 3.257904 2.358929 1.353670 0.000000 3.730843 3.361943 3.562494 4.944578 5.856938 7.075640 5.572612 6.464756 6.978816 7.897660 7.498979 5.394451 4.907977 6.569772 7.363036 5.894674 6.900268 3.723047 2.714479 2.380830 1.423452 0.000000 3.176832 3.270665 2.610505 4.352759 5.004894 6.358452 4.599074 5.471790 6.401549 7.069987 6.866905 4.605609 3.789441 5.528618 6.290549 4.807713 6.030701 3.285553 2.369002 2.758533 2.419835 1.356872 0.000000 2.692319 2.988358 1.813802 3.936789 4.540464 5.989859 4.455480 4.642038 6.263414 6.686075 6.359207 4.767480 3.624948 5.358006 5.507059 3.841762 5.082119 2.042884 1.366301 2.405637 2.813072 2.424265 1.440571 0.000000 4.335977 3.646980 4.334420 5.608554 6.746477 7.910322 7.175349 6.832144 8.097505 8.833852 7.886780 7.329542 6.614829 8.192327 7.873416 6.218603 6.773770 2.310049 2.074621 1.081473 2.153337 3.396020 3.836673 3.336728 0.000000 4.767416 3.895848 4.954816 5.990857 7.195578 8.262330 7.264478 7.755104 8.133422 9.219896 8.444358 7.062965 6.742650 8.329039 8.771734 7.254300 7.921167 4.152584 3.341315 2.117593 1.080887 2.191537 3.400666 3.892894 2.505747 0.000000 4.483854 4.086022 4.408807 5.568749 6.447819 7.571990 5.998722 7.216141 7.337857 8.376168 8.069693 5.647290 5.387167 6.962653 8.068635 6.712870 7.713583 4.804740 3.797228 3.359548 2.171672 1.084839 2.115465 3.411092 4.301046 2.520495 0.000000 3.619509 3.941515 2.952969 4.578321 4.972092 6.307625 4.245744 5.518013 6.308930 6.900623 6.966210 4.198587 3.374116 5.063490 6.198098 4.882717 6.239374 4.170781 3.339638 3.839476 3.414783 2.137028 1.082038 2.169003 4.916433 4.315998 2.466976 0.000000 3.259832 3.830247 2.074317 4.320283 4.604766 6.120775 4.422618 4.435927 6.528438 6.672180 6.537091 4.928071 3.473330 5.167764 5.162411 3.483795 4.968485 2.328437 2.061501 3.307348 3.824665 3.355355 2.180152 1.081274 4.130423 4.903308 4.261818 2.513477 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6466342 0.3734192 0.3693799 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= 355 356 356 356 356 MxSgAt= 29 MxSgA2= 29. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.1732685128 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 -0.0194440660 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.3137147101 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 -0.0194704600 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 944.6796123648 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 -0.0194299619 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 944.9772693997 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 -0.0194436229 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.1516377418 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 -0.0194532454 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0641180282 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 -0.0194497993 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.2074167181 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 -0.0194381615 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0255120285 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 -0.0194465156 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.1285310082 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 -0.0194558612 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 944.9959904988 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 -0.0194468304 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0821455762 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 -0.0194502694 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0244249523 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 -0.0194463222 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0792123101 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 -0.0194499431 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0672825415 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 -0.0194503290 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0748711064 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 -0.0194503069 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 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= 4.76D-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= 356 356 356 356 356 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -670.263150501295 -670.375198569640 -0.112048068344 -670.445459167716 -0.070260598076 -670.485973572514 -0.040514404798 -670.496741681905 -0.010768109391 -670.497061913594 -0.000320231689 -670.497093882749 -0.000031969155 -670.497097563016 -0.000003680267 -670.497099156747 -0.000001593732 -670.497099381366 -0.000000224619 -670.497099404665 -0.000000023299 -670.497099406422 -0.000000001757 -670.497099406627 -0.000000000205 -670.497099406652 -0.000000000025 -670.497099407 14 6.680112161228e+02 -3.458777772226e+03 1.174857136932e+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= 11.0000, EpsInf= 1.0100) 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= 1.44D-01 6.79D-02. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.70D-14 1.11D-09 XBig12= 3.92D-02 7.24D-02. 84 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 1.73D-03 4.29D-03. 84 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 2.22D-05 5.29D-04. 84 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 1.91D-07 4.07D-05. 84 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 1.21D-09 4.20D-06. 78 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 6.72D-12 3.52D-07. 24 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 3.56D-14 2.51D-08. 1 vectors produced by pass 8 Test12= 1.70D-14 1.11D-09 XBig12= 2.02D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 607 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 147.062 -16.424 134.419 -17.806 -0.798 135.126 1.44728851e+00 8.82981475e-01 1.67670497e+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 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 0.001316438 -0.000133552 0.000320597 -0.000482181 -0.000085452 -0.000238943 -0.000671628 -0.000166461 -0.000337194 -0.000661061 0.000030319 -0.000189134 0.000540026 -0.000280467 -0.000112503 -0.000507630 -0.000097156 -0.000150206 -0.000136607 0.000654082 0.000074199 -0.000260663 0.000145710 0.000622688 0.000074523 0.000134035 -0.000068328 0.000081602 0.000098640 0.000098617 0.000050493 -0.000048633 0.000135723 -0.000070664 -0.000068118 -0.000100895 0.000109926 -0.000246708 0.000070082 -0.000121500 -0.000144617 0.000054425 -0.000103250 0.000011268 -0.000142966 0.000228486 -0.000019219 -0.000244071 -0.000058657 -0.000111134 -0.000106694 0.000264043 -0.000183905 0.000562238 -0.000023790 -0.000038612 -0.000815807 -0.000456412 -0.000235952 0.000859256 0.000113759 0.000201506 -0.000497045 0.000210462 0.000087803 -0.000345424 -0.000333289 0.000241178 -0.000114075 0.000316245 0.000014413 0.000645010 0.000079478 -0.000018519 0.000207150 0.000243203 0.000030416 -0.000098621 0.000112959 0.000162212 -0.000096600 0.000044387 0.000192395 0.000041828 0.000101304 -0.000125473 -0.000033310 0.001316438 0.000316198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.497157589467 -670.497158813232 -0.000001223765 -670.497158878169 -0.000000064937 -670.497158879350 -0.000000001181 -670.497158880111 -0.000000000761 -670.497158880142 -0.000000000031 -670.497158880139 0.000000000004 -670.497158880 7 6.679970296717e+02 -3.458006760585e+03 1.174464949364e+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) PT21350.700S 2020-12-14T18:07:21.000+01:00 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 0.497065 -0.449023 -0.480591 -0.361132 0.003228 0.077078 0.063260 0.065390 -0.061938 0.310521 -0.111516 0.117987 -0.069008 0.398680 0.00000 -19.24775 -19.21798 -19.17669 -14.48617 -10.41058 -10.37858 -10.33825 -10.33240 -10.29973 -10.28586 -10.27945 -10.25911 -10.25673 -10.25638 -1.19189 -1.10079 -1.08238 -1.06114 -0.91437 -0.89356 -0.87967 -0.77944 -0.77908 -0.75597 -0.73639 -0.70021 -0.66959 -0.61400 -0.58283 -0.58064 -0.56035 -0.55131 -0.54569 -0.54392 -0.53130 -0.51391 -0.50888 -0.49665 -0.48810 -0.46321 -0.46190 -0.45376 -0.44500 -0.43905 -0.42363 -0.42111 -0.40763 -0.38429 -0.37912 -0.36017 -0.34302 -0.33041 -0.28722 0.03772 0.08158 0.11751 0.13455 0.15232 0.15658 0.16283 0.17042 0.18118 0.18762 0.19061 0.19285 0.20820 0.21649 0.22480 0.22864 0.24189 0.24648 0.25722 0.26457 0.27023 0.29256 0.31020 0.31420 0.32127 0.33343 0.34441 0.36112 0.36603 0.36832 0.37745 0.40631 0.41121 0.43932 0.44844 0.45027 0.46267 0.47521 0.48579 0.49063 0.49983 0.50497 0.51353 0.52030 0.52374 0.53261 0.53898 0.54762 0.56418 0.58052 0.59884 0.60845 0.61719 0.63499 0.64695 0.65316 0.66546 0.67059 0.67402 0.68087 0.68302 0.69248 0.69443 0.70790 0.71152 0.71515 0.72164 0.72432 0.72633 0.73802 0.74782 0.75272 0.75871 0.76542 0.78556 0.79335 0.82126 0.83298 0.85641 0.86626 0.88856 0.90082 0.91188 0.94197 0.97179 0.98305 1.00694 1.01169 1.03219 1.05056 1.05990 1.07836 1.09766 1.10396 1.11026 1.12304 1.14034 1.15537 1.17890 1.18853 1.21818 1.23430 1.26457 1.26953 1.29559 1.30996 1.33847 1.36624 1.39722 1.42637 1.44367 1.46467 1.47163 1.48152 1.49145 1.51645 1.52332 1.54371 1.55124 1.55589 1.56637 1.57023 1.57722 1.59901 1.61645 1.62378 1.63083 1.63501 1.63665 1.64889 1.66395 1.67541 1.69102 1.69918 1.70865 1.72294 1.73812 1.74809 1.75384 1.76286 1.78030 1.81016 1.81761 1.82164 1.83972 1.85364 1.85738 1.87561 1.87808 1.89541 1.90227 1.90839 1.92589 1.94080 1.94753 1.96568 1.99040 2.00163 2.01145 2.01677 2.02949 2.03431 2.04500 2.06252 2.08874 2.10792 2.14201 2.15026 2.17194 2.19506 2.21130 2.25246 2.25397 2.29829 2.29997 2.35198 2.36088 2.36665 2.39755 2.43686 2.44520 2.45074 2.46071 2.47016 2.49556 2.50932 2.55622 2.56556 2.57328 2.58023 2.59178 2.59568 2.60735 2.61746 2.62965 2.64909 2.66428 2.66981 2.67718 2.69401 2.71107 2.72665 2.73083 2.73939 2.75481 2.76979 2.77568 2.78715 2.79877 2.80312 2.82250 2.83032 2.86380 2.87573 2.93121 2.94438 2.96694 2.97171 2.98384 3.00593 3.01074 3.03336 3.03425 3.06251 3.08893 3.10587 3.12668 3.15060 3.15177 3.15766 3.25031 3.25606 3.27828 3.28392 3.34254 3.37808 3.41952 3.44274 3.50855 3.53550 3.58621 3.60449 3.64182 3.65842 3.70814 3.75309 3.77171 3.83879 3.87863 3.89268 3.89887 3.93357 3.93739 3.95461 3.98331 4.06947 4.09262 4.12063 4.17378 4.21155 4.23846 4.38191 4.46128 4.49129 4.93659 5.05830 5.08234 5.14941 5.18092 5.25538 5.30431 5.36266 5.61341 5.91574 6.04980 23.72277 23.85171 23.94268 24.00815 24.02031 24.03518 24.09372 24.09584 24.30531 24.32700 35.73536 50.05116 50.11362 50.20206 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 0.497842 -0.446912 -0.478751 -0.361786 0.002635 -0.299936 -0.325956 -0.318138 0.125830 0.125969 0.125549 0.126448 0.136862 0.126279 0.124914 0.135200 0.123875 0.297742 -0.362934 0.142578 -0.262339 -0.031371 -0.223633 0.227676 0.168145 0.147443 0.150359 0.150827 0.175585 0.00000 1.44352399e+00 8.69976649e-01 1.72841660e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6691 2.2113 4.3932 6.1361 -66.7678 -81.5020 -77.9570 -5.6309 2.6109 -7.8190 8.6412 -6.0931 -2.5481 -5.6309 2.6109 -7.8190 15.9467 -3.3442 15.3102 14.4728 -20.4033 0.1282 23.6240 0.7442 9.9851 -11.0961 -3246.3121 -507.1942 -448.8887 -126.0762 -53.0736 -11.6414 -16.5410 33.7619 -16.2810 -608.3655 -593.8640 -159.1995 -31.6249 6.6786 -8.4692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -670.4971589 2.94E-9 7.127E-6 6.4210428,-4.7803197,-1.640723,-4.1425277,2.0345433,-5.7526869 C01 [X(C10H15N1O3)] 1.4428835 0.9071294 1.7097509 -0.000001577 0.000005875 -0.000007078 -0.000000624 0.000006212 -0.000009248 -0.000003480 -0.000009849 0.000002737 0.000000588 0.000006737 -0.000007060 -0.000002497 -0.000000388 0.000002715 0.000000137 0.000005328 -0.000001844 -0.000001099 0.000003084 0.000012801 0.000002307 -0.000011538 -0.000000513 -0.000000802 0.000011864 -0.000000416 -0.000000226 0.000003514 0.000001940 -0.000001140 0.000004175 -0.000007337 -0.000002660 0.000010319 0.000011813 0.000004020 -0.000003530 0.000012896 -0.000000266 0.000000557 0.000016372 0.000000846 -0.000013498 0.000003393 0.000000223 -0.000012110 0.000001255 0.000002447 -0.000011451 -0.000008070 0.000001582 -0.000013505 -0.000009722 0.000000149 -0.000007626 -0.000003197 0.000003898 -0.000000767 -0.000016268 -0.000000293 0.000008308 -0.000005983 -0.000002668 0.000005957 0.000004982 -0.000001970 0.000000026 0.000007195 0.000009005 -0.000001695 0.000001798 0.000000424 -0.000003235 -0.000017741 -0.000001649 0.000011504 -0.000010624 -0.000002260 0.000014229 0.000006027 -0.000000804 0.000003198 0.000014599 -0.000001612 -0.000011693 0.000004577 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 DGARAY Auto-generated custom job for ts_py_adduct_IsoQuinoline 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Auto-generated custom job for ts_py_adduct_IsoQuinoline 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_py_adduct_IsoQuinoline.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 4 24 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 1.2145 1.2928 1.3605 1.8138 1.4529 1.5263 1.5276 1.527 1.093 1.0931 1.0931 1.094 1.0892 1.0938 1.0939 1.0891 1.0939 1.0094 1.3642 1.3663 1.3537 1.0815 1.4235 1.0809 1.3569 1.0848 1.4406 1.082 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 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 3 3 3 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 24 24 24 3 4 4 24 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 19 23 29 23 29 29 127.3693 116.835 115.7919 119.1908 124.5928 102.6704 110.9005 111.01 109.8551 109.9845 112.0277 110.3989 110.2086 110.4636 108.6608 108.4967 108.5558 110.0513 111.2148 109.529 108.8572 108.2023 108.9241 109.6098 110.9887 110.0853 108.9724 108.1859 108.9418 118.229 117.8273 123.536 120.4417 115.5709 123.943 118.0081 120.4599 121.5105 120.9784 119.335 119.6686 120.1023 121.9757 117.8949 110.4556 106.1047 87.7171 115.1045 114.2565 118.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 4 2 3 1 1 1 1 1 1 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 18 20 20 20 19 19 25 25 20 20 26 26 21 21 27 27 22 22 22 28 28 28 1 1 1 1 3 3 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 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 3 4 4 24 24 24 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 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 5 19 23 29 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 3 23 29 3 23 29 22 26 22 26 23 27 23 27 24 28 24 28 3 19 29 3 19 29 10.7034 -170.0294 -174.7981 5.8546 -57.6739 67.7074 -172.7581 177.0299 59.7402 -65.4805 -60.0654 179.8914 59.9375 57.9653 -62.0779 177.9682 -178.2805 61.6763 -58.2776 51.7502 -68.9638 170.5847 -61.0506 178.2354 57.7839 176.3964 55.6824 -64.7691 -172.0665 67.5133 -53.1818 -59.1314 -179.5516 59.7533 63.348 -57.0722 -177.7672 -176.8836 0.7881 10.6159 -171.7125 -68.9302 170.9567 28.0454 103.5985 -16.5147 -159.426 -0.0068 178.3325 -177.475 0.8643 -3.2618 175.1864 178.4173 -3.1345 -3.301 178.6351 178.256 0.1921 -109.8618 12.6164 153.683 68.2799 -169.2419 -28.1752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01480 0.00163 0.00299 0.00324 0.00368 0.00535 0.00794 0.01137 0.01494 0.01673 0.01809 0.02157 0.02272 0.02529 0.03267 0.04039 0.04245 0.04425 0.04459 0.04537 0.04561 0.04599 0.04930 0.06347 0.06604 0.07462 0.07494 0.08151 0.10425 0.11031 0.11382 0.12098 0.12134 0.12199 0.12273 0.12369 0.12639 0.12705 0.13209 0.14000 0.14643 0.14810 0.14891 0.15794 0.18383 0.18531 0.18895 0.20820 0.21139 0.21710 0.24186 0.25899 0.28600 0.28755 0.30940 0.31583 0.33799 0.33860 0.34008 0.34085 0.34149 0.34230 0.34326 0.34625 0.35372 0.35828 0.35940 0.36095 0.36609 0.36831 0.37131 0.37592 0.39804 0.41978 0.46297 0.47564 0.53048 0.54398 0.55971 0.73310 0.86209 R4 D62 D44 D65 D47 1 0.79484 0.22851 -0.22325 0.22256 -0.21651 A47 D46 D64 R27 D43 Angle between quadratic step and forces= 66.18 degrees. 1 2 0.00055753 0.00000031 0.00000009 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 A50 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 2.29513 2.44307 2.57100 3.42759 2.74560 2.88426 2.88666 2.88552 2.06553 2.06565 2.06573 2.06735 2.05836 2.06691 2.06724 2.05811 2.06721 1.90756 2.57787 2.58194 2.55807 2.04369 2.68993 2.04258 2.56412 2.05005 2.72228 2.04475 2.04331 2.22301 2.03916 2.02095 2.08027 2.17455 1.79194 1.93558 1.93749 1.91733 1.91959 1.95525 1.92682 1.92350 1.92795 1.89649 1.89362 1.89466 1.92076 1.94106 1.91164 1.89992 1.88849 1.90108 1.91305 1.93712 1.92135 1.90193 1.88820 1.90139 2.06348 2.05647 2.15611 2.10210 2.01709 2.16321 2.05963 2.10242 2.12076 2.11147 2.08279 2.08861 2.09618 2.12888 2.05765 1.92781 1.85188 1.53095 2.00895 1.99415 2.07633 0.18681 -2.96757 -3.05080 0.10218 -1.00660 1.18172 -3.01520 3.08975 1.04266 -1.14285 -1.04834 3.13970 1.04611 1.01169 -1.08346 3.10613 -3.11158 1.07645 -1.01714 0.90321 -1.20365 2.97727 -1.06553 3.11079 1.00852 3.07870 0.97184 -1.13043 -3.00313 1.17833 -0.92820 -1.03204 -3.13377 1.04289 1.10563 -0.99610 -3.10262 -3.08720 0.01375 0.18528 -2.99695 -1.20306 2.98376 0.48948 1.80813 -0.28824 -2.78251 -0.00012 3.11249 -3.09752 0.01509 -0.05693 3.05758 3.11397 -0.05471 -0.05761 3.11777 3.11115 0.00335 -1.91745 0.22020 2.68228 1.19171 -2.95383 -0.49175 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00097 0.00095 0.00016 0.00018 -0.00079 -0.00079 -0.00081 0.00009 0.00010 0.00011 0.00045 0.00046 0.00045 0.00040 0.00042 0.00040 0.00043 0.00044 0.00043 0.00048 0.00049 0.00051 0.00051 0.00051 0.00053 0.00048 0.00048 0.00050 0.00043 0.00042 0.00042 0.00044 0.00043 0.00043 0.00047 0.00046 0.00046 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00008 0.00000 -0.00004 0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00024 0.00002 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 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00097 0.00095 0.00016 0.00018 -0.00079 -0.00079 -0.00081 0.00009 0.00010 0.00011 0.00045 0.00046 0.00045 0.00040 0.00042 0.00040 0.00043 0.00044 0.00043 0.00048 0.00049 0.00051 0.00051 0.00051 0.00053 0.00048 0.00048 0.00050 0.00043 0.00042 0.00042 0.00044 0.00043 0.00043 0.00047 0.00046 0.00046 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00008 0.00000 -0.00004 0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 2.29512 2.44310 2.57097 3.42735 2.74562 2.88425 2.88665 2.88551 2.06552 2.06565 2.06573 2.06735 2.05837 2.06691 2.06724 2.05811 2.06721 1.90755 2.57789 2.58197 2.55806 2.04369 2.68994 2.04258 2.56411 2.05005 2.72231 2.04476 2.04332 2.22299 2.03918 2.02096 2.08024 2.17458 1.79193 1.93553 1.93751 1.91735 1.91960 1.95526 1.92680 1.92351 1.92797 1.89649 1.89363 1.89465 1.92077 1.94103 1.91166 1.89992 1.88849 1.90108 1.91304 1.93714 1.92134 1.90193 1.88820 1.90139 2.06349 2.05647 2.15611 2.10211 2.01709 2.16321 2.05963 2.10243 2.12076 2.11148 2.08278 2.08861 2.09619 2.12888 2.05765 1.92783 1.85191 1.53100 2.00893 1.99415 2.07630 0.18778 -2.96662 -3.05064 0.10236 -1.00739 1.18093 -3.01600 3.08985 1.04276 -1.14274 -1.04789 3.14016 1.04656 1.01209 -1.08305 3.10653 -3.11116 1.07689 -1.01671 0.90369 -1.20316 2.97777 -1.06503 3.11131 1.00905 3.07918 0.97232 -1.12993 -3.00270 1.17875 -0.92778 -1.03160 -3.13334 1.04332 1.10610 -0.99564 -3.10216 -3.08720 0.01375 0.18530 -2.99692 -1.20303 2.98374 0.48957 1.80814 -0.28827 -2.78245 -0.00012 3.11251 -3.09753 0.01510 -0.05693 3.05758 3.11395 -0.05472 -0.05764 3.11775 3.11113 0.00333 -1.91744 0.22024 2.68222 1.19172 -2.95379 -0.49180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002170 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.295347e-08 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945.0748711064 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 -0.0194503069 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion IsoQuinoline 11.000000 1.010000 0.000000 1.214529 0.000000 1.292818 2.247773 0.000000 1.360512 2.194976 2.247883 0.000000 2.491274 3.558033 2.750726 1.452910 0.000000 3.654731 4.485339 4.200426 2.326648 1.526283 0.000000 3.058505 4.135833 2.950394 2.455177 1.527553 2.499339 0.000000 3.106365 4.226357 2.946502 2.456286 1.526950 2.500825 2.532711 0.000000 3.853056 4.504516 4.566746 2.562115 2.164999 1.093030 2.727303 3.456645 0.000000 4.566018 5.492047 4.907514 3.302981 2.162648 1.093097 2.757846 2.756612 1.775995 0.000000 3.879771 4.561975 4.566447 2.562017 2.165895 1.093138 3.456280 2.732957 1.774200 1.774913 0.000000 3.249182 4.110197 3.408311 2.651860 2.162448 2.747753 1.093995 3.477154 2.520546 3.127456 3.740561 0.000000 2.908493 4.010605 2.377973 2.799584 2.173489 3.458322 1.089240 2.763343 3.742579 3.749580 4.306583 1.775826 0.000000 4.102056 5.206394 3.895339 3.388351 2.155638 2.713170 1.093764 2.811191 3.031800 2.516555 3.729569 1.772202 1.776380 0.000000 4.135835 5.280368 3.881404 3.391507 2.156265 2.727325 2.800730 1.093936 3.739074 2.528524 3.056833 3.804557 3.129364 2.636378 0.000000 2.941215 4.084682 2.359219 2.786085 2.170037 3.457684 2.770144 1.089107 4.303390 3.753631 3.741138 3.759233 2.554125 3.160052 1.776946 0.000000 3.343619 4.282602 3.422134 2.664302 2.162291 2.739586 3.477997 1.093919 3.735986 3.109152 2.515866 4.302491 3.762203 3.806646 1.772096 1.776593 0.000000 3.530834 3.535698 2.949918 4.745415 5.490936 6.847971 5.879025 5.197543 7.284446 7.594386 6.913207 6.335815 5.185296 6.752743 6.130930 4.375520 5.251437 0.000000 3.147140 3.039179 2.624658 4.471324 5.309810 6.675599 5.528876 5.288059 6.976577 7.464834 6.845601 5.838715 4.812711 6.469977 6.245335 4.516028 5.470416 1.009436 0.000000 3.672780 3.094420 3.559952 5.010631 6.088234 7.322594 6.341744 6.283602 7.468648 8.217043 7.434416 6.456905 5.725249 7.361324 7.300701 5.642239 6.383241 2.045123 1.364152 0.000000 3.950555 3.260116 3.967528 5.243283 6.355264 7.526698 6.388176 6.832332 7.487587 8.438350 7.757442 6.287191 5.795195 7.434400 7.827367 6.267827 7.057726 3.257904 2.358929 1.353670 0.000000 3.730843 3.361943 3.562494 4.944578 5.856938 7.075640 5.572612 6.464756 6.978816 7.897660 7.498979 5.394451 4.907977 6.569772 7.363036 5.894674 6.900268 3.723047 2.714479 2.380830 1.423452 0.000000 3.176832 3.270665 2.610505 4.352759 5.004894 6.358452 4.599074 5.471790 6.401549 7.069987 6.866905 4.605609 3.789441 5.528618 6.290549 4.807713 6.030701 3.285553 2.369002 2.758533 2.419835 1.356872 0.000000 2.692319 2.988358 1.813802 3.936789 4.540464 5.989859 4.455480 4.642038 6.263414 6.686075 6.359207 4.767480 3.624948 5.358006 5.507059 3.841762 5.082119 2.042884 1.366301 2.405637 2.813072 2.424265 1.440571 0.000000 4.335977 3.646980 4.334420 5.608554 6.746477 7.910322 7.175349 6.832144 8.097505 8.833852 7.886780 7.329542 6.614829 8.192327 7.873416 6.218603 6.773770 2.310049 2.074621 1.081473 2.153337 3.396020 3.836673 3.336728 0.000000 4.767416 3.895848 4.954816 5.990857 7.195578 8.262330 7.264478 7.755104 8.133422 9.219896 8.444358 7.062965 6.742650 8.329039 8.771734 7.254300 7.921167 4.152584 3.341315 2.117593 1.080887 2.191537 3.400666 3.892894 2.505747 0.000000 4.483854 4.086022 4.408807 5.568749 6.447819 7.571990 5.998722 7.216141 7.337857 8.376168 8.069693 5.647290 5.387167 6.962653 8.068635 6.712870 7.713583 4.804740 3.797228 3.359548 2.171672 1.084839 2.115465 3.411092 4.301046 2.520495 0.000000 3.619509 3.941515 2.952969 4.578321 4.972092 6.307625 4.245744 5.518013 6.308930 6.900623 6.966210 4.198587 3.374116 5.063490 6.198098 4.882717 6.239374 4.170781 3.339638 3.839476 3.414783 2.137028 1.082038 2.169003 4.916433 4.315998 2.466976 0.000000 3.259832 3.830247 2.074317 4.320283 4.604766 6.120775 4.422618 4.435927 6.528438 6.672180 6.537091 4.928071 3.473330 5.167764 5.162411 3.483795 4.968485 2.328437 2.061501 3.307348 3.824665 3.355355 2.180152 1.081274 4.130423 4.903308 4.261818 2.513477 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)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3;4.3,6.1,7.1/rA:29C3O1O1OCCCCHHHHHHHHHHNC3C3C3C3C3HHHHH/rB:s1;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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6466342 0.3734192 0.3693799 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= 4.76D-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= 356 356 356 356 356 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -670.497158880165 -670.497158880 1 6.679970325287e+02 -3.458006756605e+03 1.174464942527e+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= 11.0000, EpsInf= 1.0100) 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= 6.05D+01 3.45D+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= 5.41D+00 5.14D-01. 87 vectors produced by pass 2 Test12= 1.70D-14 1.11D-09 XBig12= 1.43D-01 6.10D-02. 87 vectors produced by pass 3 Test12= 1.70D-14 1.11D-09 XBig12= 1.47D-03 8.04D-03. 87 vectors produced by pass 4 Test12= 1.70D-14 1.11D-09 XBig12= 1.23D-05 4.59D-04. 87 vectors produced by pass 5 Test12= 1.70D-14 1.11D-09 XBig12= 7.73D-08 2.25D-05. 80 vectors produced by pass 6 Test12= 1.70D-14 1.11D-09 XBig12= 4.78D-10 1.49D-06. 20 vectors produced by pass 7 Test12= 1.70D-14 1.11D-09 XBig12= 2.60D-12 1.12D-07. 4 vectors produced by pass 8 Test12= 1.70D-14 1.11D-09 XBig12= 1.27D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.01D-15 Solved reduced A of dimension 626 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.228 -17.780 155.245 -20.325 -6.654 152.544 147.392 -16.016 133.987 -18.093 -1.064 135.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8327.799S 2020-12-14T18:24:46.000+01:00 -19.24775 -19.21798 -19.17669 -14.48617 -10.41058 -10.37858 -10.33825 -10.33240 -10.29973 -10.28586 -10.27945 -10.25911 -10.25673 -10.25638 -1.19189 -1.10079 -1.08238 -1.06114 -0.91437 -0.89356 -0.87967 -0.77944 -0.77908 -0.75597 -0.73639 -0.70021 -0.66959 -0.61400 -0.58283 -0.58064 -0.56035 -0.55131 -0.54569 -0.54392 -0.53130 -0.51391 -0.50888 -0.49665 -0.48810 -0.46321 -0.46190 -0.45376 -0.44500 -0.43905 -0.42363 -0.42111 -0.40763 -0.38429 -0.37912 -0.36017 -0.34302 -0.33041 -0.28722 0.03772 0.08157 0.11751 0.13455 0.15232 0.15658 0.16283 0.17042 0.18118 0.18762 0.19061 0.19285 0.20820 0.21649 0.22480 0.22864 0.24189 0.24648 0.25722 0.26457 0.27023 0.29256 0.31020 0.31420 0.32127 0.33343 0.34441 0.36112 0.36603 0.36832 0.37745 0.40631 0.41121 0.43932 0.44844 0.45027 0.46267 0.47521 0.48579 0.49063 0.49983 0.50497 0.51353 0.52030 0.52374 0.53260 0.53898 0.54762 0.56418 0.58052 0.59884 0.60845 0.61719 0.63499 0.64695 0.65316 0.66546 0.67059 0.67402 0.68087 0.68302 0.69248 0.69443 0.70790 0.71152 0.71515 0.72164 0.72432 0.72633 0.73802 0.74782 0.75272 0.75871 0.76542 0.78556 0.79335 0.82126 0.83298 0.85641 0.86626 0.88856 0.90082 0.91188 0.94197 0.97179 0.98305 1.00694 1.01169 1.03219 1.05056 1.05990 1.07836 1.09766 1.10396 1.11026 1.12304 1.14034 1.15537 1.17890 1.18853 1.21818 1.23430 1.26457 1.26953 1.29559 1.30996 1.33847 1.36624 1.39722 1.42637 1.44367 1.46466 1.47163 1.48152 1.49145 1.51645 1.52332 1.54371 1.55124 1.55589 1.56637 1.57023 1.57722 1.59901 1.61645 1.62378 1.63083 1.63501 1.63665 1.64889 1.66395 1.67541 1.69102 1.69918 1.70865 1.72294 1.73812 1.74809 1.75384 1.76286 1.78030 1.81016 1.81761 1.82164 1.83972 1.85364 1.85738 1.87561 1.87808 1.89541 1.90227 1.90839 1.92589 1.94080 1.94753 1.96568 1.99040 2.00163 2.01145 2.01677 2.02949 2.03431 2.04500 2.06252 2.08874 2.10792 2.14201 2.15026 2.17194 2.19506 2.21130 2.25246 2.25397 2.29829 2.29997 2.35198 2.36088 2.36665 2.39755 2.43686 2.44520 2.45074 2.46071 2.47016 2.49556 2.50932 2.55622 2.56556 2.57328 2.58023 2.59178 2.59568 2.60735 2.61746 2.62964 2.64909 2.66428 2.66981 2.67718 2.69401 2.71107 2.72665 2.73083 2.73939 2.75481 2.76979 2.77568 2.78715 2.79877 2.80312 2.82250 2.83032 2.86380 2.87573 2.93121 2.94438 2.96694 2.97171 2.98384 3.00593 3.01074 3.03336 3.03425 3.06251 3.08893 3.10587 3.12668 3.15060 3.15177 3.15766 3.25031 3.25606 3.27828 3.28392 3.34254 3.37808 3.41952 3.44274 3.50855 3.53550 3.58621 3.60449 3.64182 3.65842 3.70814 3.75309 3.77170 3.83879 3.87863 3.89268 3.89887 3.93357 3.93738 3.95461 3.98331 4.06947 4.09262 4.12063 4.17378 4.21155 4.23846 4.38191 4.46128 4.49129 4.93659 5.05830 5.08234 5.14941 5.18092 5.25538 5.30431 5.36266 5.61341 5.91574 6.04980 23.72277 23.85171 23.94268 24.00815 24.02031 24.03518 24.09372 24.09584 24.30531 24.32700 35.73536 50.05116 50.11362 50.20206 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 0.497842 -0.446911 -0.478751 -0.361786 0.002635 -0.299936 -0.325956 -0.318138 0.125830 0.125969 0.125549 0.126448 0.136862 0.126279 0.124914 0.135200 0.123875 0.297742 -0.362934 0.142578 -0.262339 -0.031371 -0.223633 0.227676 0.168145 0.147443 0.150359 0.150827 0.175585 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 0.497842 -0.446911 -0.478751 -0.361786 0.002635 0.077412 0.063632 0.065851 -0.065192 0.310723 -0.114896 0.118988 -0.072807 0.403261 0.00000 1.44352323e+00 8.69977116e-01 1.72841608e+00 1.94227949e+02 -1.77801993e+01 1.55244707e+02 -2.03250774e+01 -6.65427963e+00 1.52543807e+02 -222.2617 -0.0009 -0.0001 0.0005 4.9306 11.3193 24.8852 40.1997 50.6688 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 -222.2537 36.1289 50.2654 85.9703 99.5771 115.4003 144.6837 215.1470 236.3202 251.6756 265.6524 292.5015 321.3898 370.2385 378.1284 407.5680 426.7993 454.7663 472.6698 575.7224 603.3539 625.6315 668.3322 695.2762 759.0659 770.2674 791.6665 825.2618 844.9938 895.4180 935.0634 940.4376 966.0531 972.9875 980.6654 1020.0479 1037.2426 1053.1658 1053.6213 1058.7794 1068.1415 1093.5854 1162.9048 1184.4947 1206.0078 1225.9320 1272.8721 1280.9806 1291.1387 1343.3561 1383.8236 1397.2262 1404.7019 1419.4162 1421.2215 1464.6736 1476.3462 1483.9804 1489.9472 1494.0960 1502.0816 1511.9496 1566.7983 1638.7295 1713.3959 1778.3572 3048.3673 3051.5700 3057.4108 3120.3128 3124.0174 3129.4405 3135.8595 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