Gaussian 09 GINC-KIMIK2070 CBGUSER 000227047 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,10,9,7,8,13,6,12,4,3,5,11,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:32O1NC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s5s7;s3;s4;s1s2;;s11s12;s12;s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s2;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26241.inp" -scrdir="/scratch/" chk=000227047.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227047 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 11 5 11 25 4 6 9 7 10 6 8 16 8 17 18 19 20 21 22 23 24 13 13 14 15 26 27 28 29 30 31 32 1.2243 1.4163 1.3888 1.0181 1.395 1.3949 1.4935 1.3948 1.4934 1.3844 1.3843 1.0871 1.3949 1.087 1.0798 1.0956 1.0948 1.0949 1.0949 1.0947 1.0957 1.494 1.3454 1.5069 1.5033 1.0879 1.0952 1.095 1.095 1.0944 1.0959 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 4 4 6 3 3 7 2 2 6 3 3 5 4 4 8 5 5 7 3 3 3 19 19 20 4 4 4 22 22 23 1 1 2 13 13 14 11 11 12 12 12 12 27 27 28 12 12 12 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 25 25 6 9 9 7 10 10 6 8 8 5 16 16 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 13 13 14 15 15 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 127.3279 114.7021 117.9683 119.9999 120.9452 119.0549 119.9979 120.9686 119.0335 119.2583 119.2325 121.5092 119.2437 120.3653 120.3911 119.9983 120.8803 119.1215 119.2511 125.1907 115.5581 111.753 110.6284 110.6268 107.1316 107.1293 109.4385 110.6297 110.6363 111.7429 109.4365 107.1352 107.1268 127.8775 121.4524 110.6569 119.842 126.0319 114.1172 125.0524 115.6853 119.2597 112.4532 110.3302 110.1499 107.6373 107.5814 108.5571 110.1743 110.1723 113.4518 108.1212 108.7915 105.9217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 25 25 5 5 25 25 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 2 2 8 8 2 2 6 6 4 4 17 17 1 1 2 2 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 11 11 11 11 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 6 8 1 13 1 13 7 10 7 10 5 16 5 16 19 20 21 19 20 21 8 17 8 17 22 23 24 22 23 24 3 16 3 16 7 18 7 18 5 18 5 18 12 26 12 26 11 26 11 26 27 28 29 27 28 29 30 31 32 30 31 32 179.9633 -0.003 0.4558 -179.5106 1.3269 -179.9998 -179.1796 -0.5063 0.009 179.9791 -179.9923 -0.0222 -0.006 179.9969 179.9953 -0.0018 179.9791 -60.7404 60.7024 -0.0223 119.2583 -119.2989 -0.0092 179.9621 -179.9799 -0.0085 -60.7705 60.677 179.9501 119.1998 -119.3526 -0.0795 -179.9623 0.0348 0.0033 -179.9996 179.9621 0.1039 -0.0035 -179.8617 0.0064 179.878 -179.9655 -0.0939 -29.3573 151.2417 151.8703 -27.5308 179.9952 -0.6235 -1.1574 178.2239 -2.133 118.0484 -122.1187 178.8882 -60.9304 58.9025 102.7824 -138.0088 -19.458 -78.313 40.8958 159.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 160 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6828 LenP2D= 22331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.26D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00225 0.00405 0.00847 0.00853 0.01419 0.01457 0.01608 0.01648 0.01652 0.01836 0.01902 0.02042 0.02157 0.02161 0.02183 0.02216 0.02238 0.02274 0.02755 0.05103 0.06754 0.06893 0.07158 0.07171 0.07195 0.07224 0.07314 0.07540 0.15028 0.15790 0.15975 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16050 0.16089 0.16141 0.16212 0.16367 0.22257 0.22970 0.23418 0.23765 0.24166 0.24662 0.25001 0.25007 0.25126 0.25405 0.31386 0.32016 0.32220 0.33076 0.33747 0.34126 0.34166 0.34198 0.34203 0.34246 0.34249 0.34254 0.34266 0.34270 0.34330 0.34439 0.34923 0.35115 0.35157 0.35490 0.35926 0.38971 0.42409 0.43314 0.43383 0.44702 0.45668 0.46452 0.46705 0.48170 0.53090 0.55484 0.62472 0.86746 RFO step: Lambda=-4.78386403D-08. 1 2 0.00071043 0.00000079 0.00000078 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.40843 2.68734 2.65603 1.93237 2.70128 2.66635 2.86966 2.67464 2.86872 2.68733 2.68028 2.07740 2.66591 2.07272 2.06092 2.08524 2.09226 2.09204 2.09304 2.09299 2.08482 2.81660 2.59123 2.86896 2.86124 2.08062 2.08519 2.09357 2.09341 2.09439 2.09467 2.07612 2.25157 2.00728 2.02434 2.08056 2.10699 2.09564 2.06494 2.11187 2.10638 2.04688 2.15714 2.07916 2.12668 2.07375 2.08276 2.14231 2.07329 2.06759 2.07273 2.08643 2.12402 1.94578 1.94580 1.94606 1.88052 1.88117 1.86058 1.95076 1.95085 1.93829 1.86053 1.87956 1.87985 2.13283 2.19022 1.96013 2.09111 2.17998 2.01209 2.21958 2.02016 2.04344 1.96454 1.92978 1.92793 1.89051 1.89058 1.85671 1.91836 1.91728 1.95059 1.85680 1.90880 1.90962 3.13182 -0.01253 -0.00842 3.13042 -0.00646 3.13295 3.13377 -0.01001 0.00039 -3.14150 3.14154 -0.00035 0.00047 -3.14140 -3.14069 0.00062 3.13152 -1.04923 1.02806 -0.01051 2.09193 -2.11397 -0.00032 3.14102 3.14157 -0.00027 -1.04076 1.04307 -3.14023 2.10053 -2.09883 0.00106 3.13757 -0.00374 -0.00139 3.14048 -3.13736 0.00444 0.00143 -3.13996 -0.00060 3.14078 3.14124 -0.00056 -0.01823 3.11953 3.12563 -0.01979 3.13547 -0.00224 -0.00614 3.13933 -0.00106 2.11588 -2.11677 3.14056 -1.02569 1.02484 2.12894 -2.11688 0.00618 -1.01267 1.02469 -3.13543 -0.00010 0.00002 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00002 0.00006 0.00006 0.00003 0.00006 0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00020 -0.00001 0.00006 0.00006 0.00001 0.00002 -0.00003 0.00005 0.00002 0.00002 0.00001 -0.00008 0.00008 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 -0.00002 -0.00004 0.00006 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00005 -0.00004 0.00003 0.00006 -0.00009 -0.00006 0.00000 0.00006 -0.00002 0.00005 -0.00005 0.00008 -0.00007 0.00001 -0.00008 0.00006 0.00004 0.00000 -0.00007 0.00005 0.00057 0.00052 0.00012 0.00007 -0.00016 -0.00016 0.00030 0.00029 -0.00014 -0.00013 -0.00008 -0.00006 0.00005 -0.00005 -0.00001 -0.00011 0.00031 0.00033 0.00031 0.00038 0.00040 0.00038 0.00011 0.00006 0.00010 0.00005 -0.00015 -0.00016 -0.00015 -0.00013 -0.00015 -0.00014 0.00002 0.00012 0.00007 0.00017 -0.00004 -0.00016 -0.00010 -0.00021 0.00001 0.00013 0.00006 0.00018 -0.00033 -0.00037 -0.00033 -0.00036 -0.00038 -0.00035 0.00004 0.00008 0.00186 0.00199 0.00200 0.00148 0.00160 0.00161 -0.00107 -0.00108 -0.00095 -0.00066 -0.00067 -0.00054 -0.00008 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00012 -0.00011 -0.00005 0.00001 0.00004 0.00012 -0.00012 -0.00001 -0.00003 0.00012 -0.00010 0.00001 -0.00005 0.00006 -0.00004 0.00001 -0.00009 -0.00011 0.00010 0.00013 -0.00038 -0.00012 -0.00051 -0.00024 -0.00012 -0.00001 0.00000 0.00012 0.00017 0.00007 0.00011 0.00001 -0.00007 0.00004 -0.00002 0.00010 0.00030 0.00031 0.00030 0.00024 0.00025 0.00024 -0.00014 -0.00006 -0.00004 0.00004 -0.00005 -0.00004 -0.00003 -0.00015 -0.00015 -0.00014 0.00019 0.00007 -0.00007 -0.00018 -0.00017 -0.00010 0.00010 0.00017 0.00000 -0.00007 -0.00008 -0.00014 0.00024 0.00046 0.00013 0.00034 0.00033 0.00012 0.00006 -0.00015 0.00048 0.00056 0.00064 0.00073 0.00080 0.00088 0.00082 0.00067 0.00078 0.00056 0.00041 0.00053 -0.00014 0.00007 0.00004 0.00000 0.00003 0.00006 0.00007 0.00004 0.00007 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00027 -0.00004 0.00010 0.00002 0.00002 0.00004 -0.00003 0.00005 0.00004 0.00003 0.00001 -0.00009 0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00004 -0.00002 0.00000 -0.00003 0.00004 0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00000 0.00003 0.00004 -0.00002 0.00017 -0.00015 -0.00001 0.00006 -0.00005 0.00006 -0.00012 0.00006 -0.00005 0.00017 -0.00015 0.00009 -0.00012 0.00007 -0.00012 0.00008 -0.00005 -0.00010 0.00002 0.00018 0.00019 0.00040 -0.00039 -0.00018 -0.00028 -0.00017 0.00030 0.00041 0.00003 -0.00006 0.00004 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00061 0.00064 0.00061 0.00062 0.00065 0.00062 -0.00002 0.00000 0.00006 0.00008 -0.00020 -0.00021 -0.00018 -0.00029 -0.00030 -0.00027 0.00020 0.00019 0.00000 -0.00001 -0.00021 -0.00026 0.00000 -0.00005 0.00001 0.00006 -0.00001 0.00004 -0.00009 0.00009 -0.00020 -0.00002 -0.00005 -0.00023 0.00010 -0.00008 0.00235 0.00254 0.00264 0.00220 0.00240 0.00250 -0.00025 -0.00041 -0.00016 -0.00010 -0.00026 -0.00001 2.40829 2.68740 2.65606 1.93237 2.70131 2.66640 2.86974 2.67468 2.86879 2.68734 2.68029 2.07741 2.66595 2.07273 2.06094 2.08526 2.09226 2.09206 2.09305 2.09300 2.08483 2.81687 2.59119 2.86906 2.86125 2.08063 2.08522 2.09353 2.09346 2.09442 2.09470 2.07613 2.25147 2.00734 2.02437 2.08056 2.10700 2.09562 2.06492 2.11187 2.10639 2.04689 2.15711 2.07918 2.12666 2.07370 2.08282 2.14232 2.07330 2.06757 2.07272 2.08648 2.12399 1.94576 1.94580 1.94603 1.88055 1.88119 1.86057 1.95072 1.95087 1.93825 1.86054 1.87959 1.87988 2.13281 2.19039 1.95999 2.09109 2.18005 2.01204 2.21964 2.02004 2.04350 1.96449 1.92995 1.92777 1.89059 1.89047 1.85679 1.91824 1.91735 1.95054 1.85670 1.90882 1.90980 3.13201 -0.01213 -0.00880 3.13024 -0.00674 3.13277 3.13408 -0.00960 0.00042 -3.14156 3.14158 -0.00040 0.00045 -3.14141 -3.14072 0.00061 3.13213 -1.04859 1.02868 -0.00990 2.09257 -2.11335 -0.00034 3.14102 -3.14155 -0.00019 -1.04096 1.04286 -3.14041 2.10024 -2.09913 0.00079 3.13777 -0.00355 -0.00139 3.14047 -3.13757 0.00418 0.00143 -3.14000 -0.00059 3.14084 3.14123 -0.00052 -0.01832 3.11961 3.12543 -0.01982 3.13542 -0.00247 -0.00604 3.13926 0.00129 2.11843 -2.11413 -3.14043 -1.02329 1.02734 2.12869 -2.11728 0.00602 -1.01277 1.02444 -3.13545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.004504 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.661719e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 15 11 5 11 25 4 6 9 7 10 6 8 16 8 17 18 19 20 21 22 23 24 13 13 14 15 26 27 28 29 30 31 32 1.2745 1.4221 1.4055 1.0226 1.4295 1.411 1.5186 1.4154 1.5181 1.4221 1.4183 1.0993 1.4107 1.0968 1.0906 1.1035 1.1072 1.1071 1.1076 1.1076 1.1032 1.4905 1.3712 1.5182 1.5141 1.101 1.1034 1.1079 1.1078 1.1083 1.1085 1.0986 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 4 4 6 3 3 7 2 2 6 3 3 5 4 4 8 5 5 7 3 3 3 19 19 20 4 4 4 22 22 23 1 1 2 13 13 14 11 11 12 12 12 12 27 27 28 12 12 12 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 25 25 6 9 9 7 10 10 6 8 8 5 16 16 8 17 17 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 13 13 14 15 15 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 129.0052 115.0087 115.9861 119.2074 120.7214 120.0712 118.3122 121.001 120.6867 117.2777 123.5953 119.1269 121.8496 118.8171 119.3333 122.745 118.7906 118.4644 118.7588 119.5436 121.6976 111.4849 111.486 111.5012 107.7457 107.7831 106.6032 111.7701 111.7756 111.056 106.6007 107.6911 107.7073 122.2021 125.4904 112.3074 119.8117 124.9039 115.2843 127.1725 115.7468 117.0803 112.5598 110.5684 110.462 108.318 108.3223 106.3819 109.9142 109.8518 111.7606 106.3871 109.3661 109.4133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 25 25 5 5 25 25 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 3 7 7 7 2 2 8 8 2 2 6 6 4 4 17 17 1 1 2 2 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 5 5 5 11 11 11 11 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 8 6 8 1 13 1 13 7 10 7 10 5 16 5 16 19 20 21 19 20 21 8 17 8 17 22 23 24 22 23 24 3 16 3 16 7 18 7 18 5 18 5 18 12 26 12 26 11 26 11 26 27 28 29 27 28 29 30 31 32 30 31 179.4403 -0.7178 -0.4822 179.3597 -0.37 179.5048 179.5518 -0.5734 0.0221 -179.9949 179.997 -0.02 0.0268 -179.9891 -179.9483 0.0358 179.4228 -60.1162 58.9037 -0.6024 119.8585 -121.1215 -0.0182 179.9674 -180.0013 -0.0156 -59.6312 59.7633 -179.9218 120.3514 -120.2542 0.0608 179.7695 -0.2145 -0.0797 179.9363 -179.7574 0.2547 0.0817 -179.9062 -0.0344 179.9533 179.98 -0.0323 -1.0445 178.7358 179.0857 -1.1341 179.6494 -0.1283 -0.3519 179.8704 -0.0606 121.2312 -121.282 -180.0594 -58.7676 58.7191 121.9795 -121.2881 0.3541 -58.0217 58.7106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,9,7,8,13,6,12,4,3,5,11,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:32O1NC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s5s7;s3;s4;s1s2;;s11s12;s12;s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s2;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348523 0.000000 5.325239 3.690877 0.000000 5.240159 4.184952 1.394961 0.000000 3.003633 1.416286 2.397717 2.768666 0.000000 4.370200 2.416432 1.394858 2.416053 1.384432 0.000000 4.159473 3.690682 2.415942 1.394758 2.397749 2.789723 0.000000 2.835773 2.416030 2.789600 2.415881 1.384335 2.415846 1.394886 0.000000 6.748687 4.905843 1.493504 2.513781 3.760095 2.489901 3.791509 4.282972 0.000000 6.606977 5.678210 2.513994 1.493416 4.261945 3.791725 2.489466 3.775484 2.931413 0.000000 1.224322 1.388777 4.908400 5.146770 2.513948 3.736372 4.330592 2.936285 6.216300 6.608765 0.000000 2.956536 3.609076 7.277026 7.621759 4.935259 5.999092 6.801533 5.412433 8.472990 9.087300 2.520166 0.000000 2.374855 2.371645 6.061102 6.493467 3.750997 4.755210 5.785145 4.398008 7.228078 7.977958 1.494020 1.345443 0.000000 4.436215 4.791120 8.447047 8.931097 6.185486 7.104378 8.203364 6.812794 9.528887 10.414908 3.888926 1.506890 2.469551 0.000000 2.956162 4.354447 7.831447 7.943563 5.475428 6.683946 6.943504 5.617444 9.136682 9.337495 3.087913 1.503326 2.539642 2.526255 0.000000 4.894676 2.643430 2.158795 3.403657 2.149681 1.087078 3.876785 3.398526 2.694893 4.670463 4.031852 6.009870 4.746676 6.930788 6.886285 0.000000 4.547524 4.559145 3.406914 2.164088 3.378796 3.876656 1.087026 2.145499 4.675271 2.703286 4.971058 7.367237 6.461644 8.822211 7.320102 4.963685 0.000000 2.158594 2.721313 3.867037 3.362289 2.192068 3.421792 2.100289 1.079773 5.360527 4.589661 2.693297 5.009468 4.180320 6.478454 4.986575 4.328689 2.389870 0.000000 6.952283 4.868633 2.154967 3.427818 3.966757 2.584848 4.570775 4.788382 1.095646 4.016787 6.244104 8.319974 7.062739 9.239071 9.128019 2.321720 5.542551 5.859107 0.000000 7.316930 5.568336 2.140367 2.832801 4.393785 3.208420 4.144919 4.784601 1.094777 2.904781 6.844201 9.167253 7.883897 10.226620 9.852674 3.444917 4.917444 5.835516 1.762282 0.000000 7.322074 5.568381 2.140434 2.832581 4.393976 3.208730 4.144706 4.784596 1.094893 2.903963 6.844018 9.065150 7.883719 10.146582 9.629992 3.445407 4.916919 5.834830 1.762350 1.787498 0.000000 7.211922 6.155355 2.833368 2.140391 4.764021 4.145335 3.207789 4.409705 2.905308 1.094889 7.146606 9.552613 8.470517 10.854719 9.790226 4.911913 3.452526 5.251749 3.960891 3.049468 2.469157 0.000000 7.207882 6.156064 2.832787 2.140367 4.764438 4.145158 3.208660 4.410544 2.903796 1.094749 7.147795 9.650669 8.471681 10.930644 10.010584 4.911494 3.454022 5.253585 3.959702 2.468566 3.046543 1.787450 0.000000 6.711218 6.156880 3.427888 2.154803 4.767515 4.570732 2.584101 3.977284 4.016797 1.095697 6.908842 9.378988 8.348297 10.773359 9.474486 5.538642 2.330451 4.582120 5.094513 3.960326 3.960021 1.762454 1.762247 0.000000 3.214593 1.018051 3.923421 4.702406 2.060921 2.534224 4.456471 3.299771 4.903144 6.177280 2.071538 3.716625 2.444724 4.641109 4.721438 2.316954 5.406616 3.723132 4.638657 5.599307 5.596954 6.573703 6.576291 6.785979 0.000000 3.260365 2.533692 6.050336 6.682519 3.929107 4.681439 6.165564 4.829368 7.062703 8.172742 2.196458 2.103435 1.087862 2.651311 3.508689 4.449302 6.953592 4.811854 6.752389 7.684630 7.789260 8.655114 8.561932 8.659084 2.194532 0.000000 4.856821 4.748999 8.306438 8.933004 6.164810 6.926088 8.341045 6.967498 9.274478 10.426378 4.093072 2.175024 2.599609 1.095176 3.483229 6.608933 9.054638 6.776725 8.881226 9.937001 9.949678 10.867395 10.856753 10.876979 4.396392 2.309537 0.000000 5.057745 5.341017 8.905490 9.414998 6.704598 7.571394 8.717433 7.349235 9.946140 10.887323 4.513178 2.148539 3.174977 1.094977 2.797466 7.359833 9.340158 7.035264 9.626923 10.722845 10.475676 11.235716 11.467556 11.258457 5.145389 3.386572 1.767788 0.000000 4.877514 5.567272 9.254872 9.658144 6.939224 7.933915 8.843124 7.449476 10.386686 11.131239 4.528892 2.146280 3.196129 1.094991 2.779235 7.817252 9.385920 7.005347 10.135658 11.030672 11.042112 11.636587 11.626898 11.426613 5.507283 3.429714 1.767168 1.777958 0.000000 3.265071 4.992471 8.453792 8.470028 6.070404 7.342850 7.380202 6.076035 9.806885 9.835941 3.631428 2.143031 3.142357 2.933761 1.094421 7.603807 7.658536 5.326238 9.845708 10.446160 10.352932 10.375497 10.469860 9.895701 5.429437 4.068349 3.893303 3.376487 2.774003 0.000000 3.945004 5.149632 8.569236 8.720797 6.274103 7.414708 7.760049 6.462529 9.826732 10.102639 3.995406 2.144100 3.323982 2.654367 1.095875 7.553281 8.138405 5.867908 9.774790 10.609165 10.249314 10.472079 10.825749 10.251980 5.415074 4.182098 3.701301 2.489408 2.907042 1.773348 0.000000 2.378763 3.976257 7.189268 7.177334 4.896471 6.151503 6.123559 4.863470 8.540962 8.519457 2.755479 2.181588 2.753445 3.463653 1.092061 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9.269618 9.791210 6.962084 7.901516 9.031461 7.633028 10.340339 11.297426 4.581044 2.169787 3.235507 1.107785 2.826548 7.693869 9.659276 7.204881 10.012575 10.944672 11.104234 11.860776 11.722936 11.653859 5.459666 3.429491 1.792564 1.773934 0.000000 3.719303 5.258729 8.851901 8.989019 6.390869 7.644936 7.934228 6.572521 10.171154 10.416229 3.906689 2.159625 3.279298 2.811926 1.108301 7.808406 8.302691 5.832523 10.123543 10.736677 10.879630 11.073142 10.940703 10.534487 5.621741 4.160011 3.825662 3.167208 2.623681 0.000000 3.727031 5.246021 8.835253 8.981988 6.380375 7.625513 7.936157 6.574726 10.148161 10.410597 3.902753 2.158944 3.275015 2.816217 1.108453 7.781017 8.312214 5.845256 10.092830 10.861261 10.712661 10.921636 11.075514 10.535324 5.601722 4.155780 3.828854 2.630560 3.173203 1.774875 0.000000 2.168770 4.114514 7.525489 7.528557 5.065595 6.413289 6.402442 5.063950 8.921066 8.923323 2.714424 2.175517 2.708024 3.511535 1.098635 6.744042 6.719790 4.251372 8.994271 9.539241 9.532457 9.534991 9.548138 8.987732 4.709873 3.797059 4.354568 3.835133 3.830168 1.800795 1.801445 0.000000 1.8407343 0.2191364 0.1968015 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6761 LenP2D= 22027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.69D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.323099351174 -634.327146873490 -0.004047522317 -634.552256207114 -0.225109333624 -634.010054040256 0.542202166858 -634.661957412449 -0.651903372192 -634.705128833003 -0.043171420554 -634.708160585601 -0.003031752598 -634.708300839142 -0.000140253541 -634.708325056480 -0.000024217338 -634.708326768618 -0.000001712138 -634.708483115790 -0.000156347172 -634.708483317650 -0.000000201860 -634.708483363128 -0.000000045478 -634.708483495114 -0.000000131985 -634.708483505256 -0.000000010142 -634.708483506078 -0.000000000822 -634.708483506112 -0.000000000034 -634.708483506114 -0.000000000001 -634.708483506 18 6.324502916931e+02 -3.326586711741e+03 1.134733335764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 498073600 MDV= 353102501 LenX= 353102501 LenY= 353068204 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18264244e-04 -1.28642206e+00 -2.60491067e-01 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009978656 0.065240690 0.000690837 -0.013735338 -0.002448965 -0.000212801 0.001494186 -0.017967687 -0.000714641 -0.012978098 0.017788706 0.000001201 0.035906932 0.000991615 0.002938074 -0.006554573 -0.007880463 -0.000785707 0.004730770 -0.002520658 0.000231816 -0.012433599 0.033151684 0.000310301 -0.001686024 -0.006455844 -0.000480657 -0.005482377 0.003757989 -0.000255285 0.024772260 -0.062547159 0.001555790 0.016044645 0.001149471 -0.004522292 -0.017140939 -0.002645246 0.001695698 -0.003138334 -0.003537656 0.002791608 -0.004889252 0.000181996 -0.007389079 0.000986569 -0.006796731 -0.000241449 -0.002799052 0.004889923 0.000055602 0.012543346 -0.002956169 0.000884813 0.002587269 -0.004624533 -0.000037072 -0.008391138 -0.000055245 0.002975992 -0.007868373 0.000275876 -0.003951470 -0.007437973 -0.003488991 -0.004348537 -0.007978667 -0.003872287 0.003020006 0.000537772 0.004957693 0.000268272 0.005219863 -0.001926214 -0.000588653 0.001230456 -0.008456614 0.002291367 -0.001821067 -0.004915362 0.002858087 0.005375484 -0.000190702 -0.006257586 0.007704559 0.003329477 0.001952503 0.002635519 0.006000884 0.004100295 0.008685655 -0.002215716 -0.003008366 -0.006141825 0.003786234 0.004171332 0.065240690 0.012287183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.726190619117 -634.726239708185 -0.000049089068 -634.726363810337 -0.000124102152 -634.726364002621 -0.000000192284 -634.726363987078 0.000000015543 -634.726364124660 -0.000000137582 -634.726364128638 -0.000000003978 -634.726364129113 -0.000000000475 -634.726364129212 -0.000000000099 -634.726364129227 -0.000000000015 -634.726364129 10 6.314228946082e+02 -3.292709735452e+03 1.118396629475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 498073600 MDV= 353102501 LenX= 353102501 LenY= 353068204 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726853 -14.036391 -10.000698 -9.945398 -9.931720 -9.910631 -9.906357 -9.903963 -9.900465 -9.898759 -9.894122 -9.891892 -9.888202 -9.888004 -9.880177 -0.939479 -0.854976 -0.771801 -0.743403 -0.700969 -0.687407 -0.651008 -0.627768 -0.624643 -0.604175 -0.560579 -0.543841 -0.498831 -0.495809 -0.455796 -0.439223 -0.415925 -0.410613 -0.397332 -0.391823 -0.383473 -0.374553 -0.370192 -0.364035 -0.354012 -0.350883 -0.341272 -0.339961 -0.337140 -0.333344 -0.318574 -0.311253 -0.310899 -0.303155 -0.290115 -0.254476 -0.223342 -0.212729 -0.194783 -0.181880 -0.070169 -0.027413 -0.013069 0.046338 0.047929 0.086471 0.091990 0.098086 0.105469 0.110725 0.118888 0.128333 0.134467 0.139206 0.148113 0.149833 0.152847 0.156355 0.162512 0.170528 0.183811 0.185097 0.187179 0.187861 0.201020 0.209615 0.215424 0.221015 0.228748 0.236060 0.243515 0.248933 0.257451 0.267477 0.277363 0.284936 0.285540 0.295561 0.297988 0.311912 0.327237 0.332952 0.337455 0.342134 0.343453 0.359773 0.368217 0.368936 0.375706 0.379712 0.388912 0.391527 0.396039 0.403504 0.405728 0.422405 0.426237 0.427132 0.447666 0.465379 0.483875 0.487432 0.490198 0.493411 0.519758 0.526798 0.532998 0.565968 0.577687 0.610330 0.611522 0.631399 0.641275 0.653939 0.688071 0.715259 0.738127 0.767331 0.786374 0.816136 0.837057 0.860083 0.869307 0.892320 0.918410 0.936711 0.950146 0.962469 0.982700 0.989936 1.006756 1.013242 1.025695 1.036607 1.049627 1.068455 1.094668 1.098725 1.101854 1.125453 1.151174 1.161245 1.191682 1.196574 1.205723 1.231547 1.307355 1.312797 1.327110 1.354986 1.368771 1.445172 1.482712 1.728005 22.305933 22.361896 22.537697 22.552355 22.596058 22.605964 22.631252 22.647203 22.653795 22.686766 22.721257 22.733771 22.806497 31.514030 41.572065 29.117378 22.044539 15.957988 15.956755 15.958037 15.955653 15.954174 15.955574 15.953706 15.955940 15.954645 15.955960 15.954214 15.956065 15.955342 2.428424 2.116364 1.523062 1.499561 1.552814 1.530597 1.516126 1.444192 1.427874 1.520627 1.637428 1.422150 1.616214 1.430845 1.379376 1.265914 1.252540 1.299010 1.206492 0.929154 0.899584 1.300373 1.225423 1.593189 1.414236 0.989842 1.006080 1.133656 1.487511 1.262003 1.481741 1.269505 1.215027 1.499803 1.409437 1.442477 1.421115 1.186635 2.387956 1.501123 1.692122 1.391645 1.569432 1.914128 1.264676 1.067345 1.090649 1.282146 1.210005 1.727875 1.034052 1.022154 1.177708 1.195708 0.983767 1.019370 1.197052 1.082347 0.873898 1.133734 1.431467 1.611935 1.053152 1.858436 0.779457 1.017267 1.054873 1.678462 1.302912 1.351993 1.219095 1.355137 1.577864 1.129649 1.372486 1.668458 1.801281 1.326701 1.320894 1.681917 1.335903 1.803672 1.564359 1.265125 1.846692 1.952407 1.388547 1.814051 2.132783 1.664874 2.656833 1.338404 2.286920 1.722781 1.535277 1.537256 1.898960 2.151593 2.411014 1.464920 2.892565 2.549828 2.131492 1.495906 2.110509 1.938850 1.550961 2.767870 3.064433 2.153604 2.206199 2.145605 3.147546 2.364450 2.113248 2.346499 2.375365 2.451025 2.669088 2.517965 2.874343 2.951972 3.187280 2.752692 2.780722 2.873850 3.107532 3.006534 2.880248 2.836149 2.519521 2.970553 2.545307 2.844962 2.827999 2.775223 2.768451 2.518550 2.697370 2.825053 2.552671 2.670666 2.673361 2.796628 2.693557 2.617008 2.764602 2.742060 2.645707 2.774400 2.732507 3.654340 3.328953 5.074332 57.411504 57.412305 57.400645 57.412762 57.405436 57.383286 57.394457 57.402015 57.399270 57.387836 57.395875 57.394188 57.384303 80.071680 105.844930 6.314228946082D+02 PT2585.400S Mon Jan 8 10:38:34 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.232775 -0.474449 0.389723 0.349235 0.527115 -0.692239 -0.469124 -0.376319 -0.819361 -0.821701 0.190123 0.460451 -0.535737 -0.793600 -0.783872 0.234867 0.240630 0.314129 0.228702 0.228194 0.227992 0.223037 0.223235 0.234618 0.304079 0.216665 0.230402 0.228461 0.230358 0.236840 0.206416 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13250 0.85922 0.96975 0.86477 1.32103 1.02359 1.03897 0.45820 0.21965 0.39940 1.15916 0.83108 0.82388 0.75960 0.97168 0.98443 1.15782 0.13479 0.16901 0.48848 1.17440 0.81394 0.75529 0.40155 0.90698 0.90411 0.76540 -0.11638 -0.19147 0.20136 1.17439 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0.18432 0.51245 0.26127 0.50801 0.26509 0.50810 0.26540 0.50832 0.26850 0.50832 0.26851 0.51195 0.25661 0.49953 0.20190 0.51644 0.28903 0.51171 0.25985 0.50592 0.26656 0.50594 0.26637 0.50576 0.27833 0.50567 0.27855 0.50103 0.18436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287078 -0.479934 0.384812 0.330481 0.502149 -0.677245 -0.412997 -0.372364 -0.815176 -0.814963 0.223391 0.456615 -0.491158 -0.781648 -0.803263 0.218885 0.228833 0.310117 0.226279 0.226900 0.226503 0.223178 0.223178 0.231446 0.298564 0.194529 0.228443 0.227522 0.227694 0.215916 0.215785 0.314604 0.00000 1.20287144e-01 -1.39947214e+00 1.08412321e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3057 -3.5571 0.2756 3.5808 -68.0684 -85.6748 -94.8359 -5.0118 0.0484 -0.2568 14.7913 -2.8151 -11.9762 -5.0118 0.0484 -0.2568 38.2278 -7.4724 26.0227 -10.9483 -8.3549 6.5687 2.9405 1.2727 9.1225 1.3283 -5816.0236 -807.6910 -136.5616 -4.5096 25.8325 -35.8880 22.7452 32.1708 28.1305 -1198.3021 -1102.2971 -175.3312 8.3784 17.8140 13.1543 0 -634.7263641 8.006E-9 2.545E-5 10.9969698,-2.0929647,-8.9040052,-3.7261595,0.0359848,-0.1909165 C01 [X(C13H17N1O1)] 0.1202871 -1.3994721 0.1084123 @ -0.000033523 -0.000097097 0.000012585 0.000006325 -0.000035235 -0.000024322 -0.000002624 0.000001875 -0.000002917 -0.000000478 0.000005468 0.000008787 -0.000009741 0.000017642 0.000010949 0.000019817 -0.000009326 -0.000010013 -0.000002190 0.000003861 0.000000291 0.000019482 0.000002972 0.000005287 -0.000010423 -0.000019250 0.000001738 -0.000022121 0.000007737 0.000006268 -0.000029491 0.000172592 -0.000008696 -0.000035473 0.000010134 0.000008739 0.000077700 -0.000051154 0.000013802 0.000028192 -0.000003969 -0.000036055 -0.000013657 0.000014074 -0.000026574 -0.000004911 -0.000006769 -0.000005258 0.000000494 0.000006418 0.000008937 0.000005280 0.000007297 0.000006573 0.000005359 -0.000003909 -0.000004770 -0.000006108 0.000001646 -0.000002902 -0.000003719 0.000003278 -0.000009725 -0.000001548 -0.000001709 -0.000000907 -0.000002981 -0.000007047 0.000006228 0.000004683 0.000006273 0.000008006 0.000004333 -0.000000546 0.000008953 -0.000012974 -0.000003928 -0.000004933 -0.000006752 -0.000011053 -0.000006741 0.000002935 0.000002175 -0.000000493 -0.000005446 -0.000003291 0.000011716 0.000013469 -0.000006088 0.000009644 0.000023299 0.000002990 0.000003930 -0.000007207 -0.000006063 0.000011873 186.14519999999993 AuxInfo=1/0/N:14,15,10,9,7,8,13,6,12,4,3,5,11,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:32O1NC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s5s7;s3;s4;s1s2;;s11s12;s12;s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s2;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227047 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:14,15,10,9,7,8,13,6,12,4,3,5,11,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:32O1NC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s5s7;s3;s4;s1s2;;s11s12;s12;s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s2;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27025.inp" -scrdir="/scratch/" chk=000227047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227047 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000038 0.096819 0.028730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.684578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.1638430431 184 428 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,9,7,8,13,6,12,4,3,5,11,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:32O1NC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s5s7;s3;s4;s1s2;;s11s12;s12;s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s2;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347120 0.000000 5.398467 3.742585 0.000000 5.360961 4.279207 1.429455 0.000000 2.979863 1.422078 2.476037 2.859196 0.000000 4.379944 2.428631 1.410971 2.450016 1.422073 0.000000 4.269658 3.765593 2.442474 1.415357 2.434594 2.789277 0.000000 2.904564 2.503218 2.857290 2.480615 1.418344 2.448982 1.410737 0.000000 6.833289 4.963514 1.518560 2.562664 3.860176 2.538526 3.845048 4.375708 0.000000 6.768506 5.797255 2.565770 1.518060 4.377106 3.850220 2.549665 3.864118 2.987118 0.000000 1.274488 1.405509 5.014621 5.316207 2.552204 3.782008 4.497337 3.092815 6.318740 6.811907 0.000000 3.059475 3.723236 7.464977 7.871993 5.060751 6.137279 7.044339 5.634208 8.652301 9.372955 2.563502 0.000000 2.459989 2.405686 6.141383 6.642176 3.792876 4.791080 5.938173 4.548606 7.293123 8.156260 1.490481 1.371218 0.000000 4.566720 4.881263 8.581163 9.140646 6.286339 7.198384 8.421174 7.020538 9.637944 10.655882 3.928697 1.518190 2.501010 0.000000 2.993546 4.515589 8.136006 8.294059 5.661060 6.919880 7.259763 5.878430 9.457061 9.736576 3.138639 1.514100 2.559045 2.561443 0.000000 4.883567 2.630172 2.166710 3.442257 2.182309 1.099313 3.888588 3.443266 2.724473 4.729724 4.032077 6.103311 4.732386 6.970560 7.091169 0.000000 4.699882 4.656372 3.435067 2.168318 3.422953 3.886108 1.096836 2.160601 4.726950 2.740047 5.176023 7.651441 6.658171 9.090721 7.669017 4.985421 0.000000 2.193155 2.753083 3.947863 3.470777 2.174060 3.437160 2.190064 1.090593 5.466229 4.739383 2.807468 5.179072 4.293287 6.648588 5.169365 4.343094 2.506802 0.000000 7.008203 4.905422 2.179703 3.482241 4.058130 2.636905 4.622120 4.878739 1.103464 4.079902 6.307411 8.456705 7.085708 9.298375 9.411563 2.353734 5.595487 5.946678 0.000000 7.436629 5.649817 2.182544 2.890580 4.514488 3.275302 4.216691 4.895916 1.107175 2.959074 6.976459 9.324458 7.974433 10.319778 10.100331 3.494583 4.983853 5.967831 1.785558 0.000000 7.436320 5.660644 2.182646 2.882765 4.520523 3.282665 4.211706 4.896464 1.107059 2.942639 6.984004 9.335014 7.989411 10.338243 10.099068 3.506370 4.975948 5.968191 1.785890 1.775357 0.000000 7.388011 6.291925 2.896148 2.185967 4.902532 4.222968 3.291416 4.524935 2.957405 1.107588 7.363815 9.901658 8.661683 11.144609 10.319842 4.985491 3.516323 5.425170 4.019952 3.085119 2.502928 0.000000 7.393420 6.290338 2.897088 2.186018 4.902301 4.223575 3.290900 4.524559 2.958970 1.107564 7.364327 9.901565 8.657776 11.138974 10.329077 4.986475 3.515544 5.424845 4.026147 2.520689 3.066995 1.776065 0.000000 6.888295 6.281761 3.480002 2.173724 4.872725 4.623687 2.643416 4.053587 4.078429 1.103240 7.130141 9.684141 8.549750 11.043646 9.881769 5.596118 2.368022 4.736835 5.162925 4.024081 4.007562 1.785090 1.785255 0.000000 3.225704 1.022565 3.938350 4.764908 2.073031 2.528718 4.507518 3.377766 4.915800 6.259024 2.068947 3.831457 2.462621 4.722208 4.903114 2.278128 5.480824 3.754970 4.630986 5.631418 5.648178 6.671412 6.667395 6.876295 0.000000 3.384520 2.521314 6.041450 6.764471 3.930373 4.636266 6.276192 4.958914 7.015659 8.278203 2.204425 2.113540 1.101015 2.648736 3.526836 4.328047 7.117623 4.927212 6.650127 7.710817 7.736793 8.721229 8.709582 8.800554 2.114239 0.000000 5.001006 4.783774 8.334116 9.052378 6.204303 6.925875 8.491541 7.128968 9.254801 10.568415 4.117327 2.192682 2.628775 1.103433 3.521588 6.538462 9.263760 6.921820 8.802684 9.941266 9.968577 11.009446 10.997272 11.059140 4.397554 2.298366 0.000000 5.114697 5.578283 9.262785 9.794329 6.961144 7.891285 9.042731 7.644112 10.326533 11.302096 4.585108 2.171197 3.236452 1.107869 2.828602 7.673898 9.677180 7.224176 9.989710 11.075712 10.949778 11.729402 11.858533 11.664657 5.446098 3.428603 1.792583 0.000000 5.101359 5.582387 9.269618 9.791210 6.962083 7.901515 9.031461 7.633027 10.340339 11.297426 4.581043 2.169787 3.235507 1.107784 2.826548 7.693869 9.659275 7.204881 10.012574 10.944672 11.104234 11.860776 11.722936 11.653858 5.459666 3.429491 1.792563 1.773934 0.000000 3.719304 5.258729 8.851901 8.989020 6.390869 7.644936 7.934229 6.572521 10.171155 10.416230 3.906689 2.159625 3.279299 2.811926 1.108301 7.808407 8.302692 5.832523 10.123543 10.736677 10.879631 11.073142 10.940703 10.534487 5.621741 4.160011 3.825662 3.167209 2.623681 0.000000 3.727031 5.246021 8.835253 8.981987 6.380375 7.625513 7.936157 6.574726 10.148161 10.410597 3.902752 2.158944 3.275015 2.816218 1.108453 7.781017 8.312213 5.845257 10.092830 10.861261 10.712660 10.921635 11.075514 10.535323 5.601722 4.155780 3.828854 2.630560 3.173204 1.774875 0.000000 2.168771 4.114514 7.525490 7.528557 5.065595 6.413289 6.402442 5.063950 8.921066 8.923323 2.714424 2.175517 2.708024 3.511535 1.098635 6.744043 6.719790 4.251373 8.994271 9.539241 9.532457 9.534991 9.548138 8.987732 4.709872 3.797059 4.354567 3.835133 3.830168 1.800795 1.801444 0.000000 C13H17NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:14,15,10,9,7,8,13,6,12,4,3,5,11,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:32O1NC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s3s5;s4;s5s7;s3;s4;s1s2;;s11s12;s12;s12;s6;s7;s8;s9;s9;s9;s10;s10;s10;s2;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8407343 0.2191364 0.1968015 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 39147 LenC2= 6761 LenP2D= 22027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.69D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.360288691385 -634.302608449132 0.057680242253 -634.555325461745 -0.252717012613 -634.611737697648 -0.056412235903 -634.717387388222 -0.105649690574 -634.725209113515 -0.007821725293 -634.725984120769 -0.000775007254 -634.726199543696 -0.000215422927 -634.726217961511 -0.000018417815 -634.726219342890 -0.000001381379 -634.726367288972 -0.000147946082 -634.726367477076 -0.000000188104 -634.726367471602 0.000000005474 -634.726367611026 -0.000000139424 -634.726367622053 -0.000000011027 -634.726367623161 -0.000000001108 -634.726367623218 -0.000000000057 -634.726367623208 0.000000000010 -634.726367623 18 6.314228168716e+02 -3.292709589172e+03 1.118396561634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023874. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 6.76D+02 1.93D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 1.27D+02 2.48D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 3.31D-01 7.38D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 1.15D-04 1.27D-03. 58 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 9.51D-09 1.17D-05. 7 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 4.04D-13 6.40D-08. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 3.27D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.969 -3.649 149.307 0.176 0.076 80.347 477.426 -22.095 300.548 0.571 0.410 125.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.700S Mon Jan 8 10:44:33 2018 -18.72686 -14.03639 -10.00070 -9.94540 -9.93171 -9.91064 -9.90635 -9.90397 -9.90047 -9.89876 -9.89413 -9.89189 -9.88821 -9.88801 -9.88018 -0.93948 -0.85498 -0.77180 -0.74340 -0.70097 -0.68741 -0.65101 -0.62777 -0.62464 -0.60418 -0.56058 -0.54384 -0.49883 -0.49581 -0.45580 -0.43922 -0.41593 -0.41061 -0.39733 -0.39182 -0.38347 -0.37455 -0.37019 -0.36404 -0.35401 -0.35088 -0.34127 -0.33996 -0.33714 -0.33335 -0.31857 -0.31125 -0.31090 -0.30316 -0.29012 -0.25448 -0.22334 -0.21273 -0.19479 -0.18188 -0.07017 -0.02742 -0.01307 0.04634 0.04793 0.08647 0.09199 0.09807 0.10546 0.11072 0.11889 0.12833 0.13446 0.13921 0.14811 0.14983 0.15285 0.15635 0.16251 0.17053 0.18381 0.18510 0.18716 0.18786 0.20101 0.20961 0.21541 0.22101 0.22875 0.23605 0.24351 0.24893 0.25744 0.26748 0.27735 0.28493 0.28554 0.29554 0.29794 0.31191 0.32723 0.33296 0.33744 0.34213 0.34345 0.35977 0.36823 0.36893 0.37570 0.37971 0.38891 0.39152 0.39603 0.40350 0.40571 0.42241 0.42617 0.42712 0.44766 0.46539 0.48388 0.48742 0.49020 0.49341 0.51975 0.52679 0.53300 0.56597 0.57769 0.61034 0.61151 0.63140 0.64128 0.65395 0.68807 0.71528 0.73812 0.76732 0.78637 0.81615 0.83706 0.86008 0.86930 0.89230 0.91841 0.93671 0.95014 0.96246 0.98269 0.98994 1.00675 1.01325 1.02569 1.03660 1.04963 1.06844 1.09468 1.09872 1.10185 1.12544 1.15117 1.16124 1.19167 1.19657 1.20572 1.23154 1.30733 1.31278 1.32711 1.35498 1.36877 1.44516 1.48271 1.72801 22.30593 22.36190 22.53770 22.55235 22.59605 22.60597 22.63125 22.64720 22.65380 22.68676 22.72125 22.73378 22.80649 31.51403 41.57206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287068 -0.479937 0.384818 0.330488 0.502139 -0.677281 -0.413031 -0.372334 -0.815212 -0.814996 0.223354 0.456629 -0.491130 -0.781658 -0.803284 0.218903 0.228853 0.310128 0.226286 0.226922 0.226516 0.223190 0.223194 0.231450 0.298571 0.194543 0.228440 0.227512 0.227687 0.215916 0.215780 0.314612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.287068 -0.181366 0.384818 0.330488 0.502139 -0.458378 -0.184178 -0.062206 -0.135489 -0.137162 0.223354 0.456629 -0.296587 -0.098020 -0.056975 0.00000 1.16293412e-01 1.40399254e+00 -6.06270175e-03 2.95968607e+02 -3.64864390e+00 1.49306953e+02 1.75736935e-01 7.58518532e-02 8.03470667e+01 -3.7574 -0.0007 0.0002 0.0007 9.8984 10.3258 27.7984 44.2198 73.3444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5912 43.0274 73.3228 79.1102 84.4311 119.2358 135.5500 163.5160 166.6460 208.4830 209.4178 228.2115 242.1905 295.1847 322.4187 350.3203 371.4567 402.4065 442.4381 445.9118 455.8890 514.6388 577.6688 578.0418 636.5500 696.9604 717.9152 723.3788 742.9461 788.3734 846.8557 850.9040 852.0287 872.2485 915.6695 946.8265 971.4889 980.4209 982.2008 996.8225 1011.4126 1030.0150 1052.5345 1080.3114 1087.1120 1126.0718 1147.5649 1185.0011 1224.9228 1236.2586 1270.1119 1304.4313 1356.8341 1374.1561 1389.9314 1394.1144 1396.3473 1397.7848 1409.7318 1444.2624 1454.1608 1462.4021 1465.6280 1468.3717 1476.3796 1480.4062 1487.9312 1504.0458 1507.6078 1586.3562 1602.4129 1627.4811 1664.6485 2961.8876 2965.3783 2966.7429 2970.2627 3032.4500 3035.2955 3040.4673 3044.0466 3074.3852 3080.1373 3082.7595 3084.7697 3094.4148 3124.3031 3124.4063 3199.2994 3526.8738 3.1308 3.8061 4.8154 1.0807 3.5173 1.2420 1.7910 1.1978 1.2981 3.8064 2.2973 4.3496 2.8656 2.5845 5.0960 3.5911 4.5015 2.7590 3.3051 2.6936 2.2874 3.9838 4.5129 2.7424 1.3468 3.3514 5.8268 2.6177 4.0760 5.7096 4.1115 1.3861 1.4835 1.5522 3.8324 1.4841 2.4419 1.2383 1.3191 1.6002 1.6970 1.4411 1.6361 1.7127 1.7242 1.9287 1.8672 1.7560 1.9088 3.0152 2.0016 2.0683 3.9744 1.2599 1.3444 1.2438 1.6611 1.9547 1.5313 1.0908 1.0499 1.0468 1.1190 1.1160 1.0463 1.2040 1.0470 2.6257 2.1479 8.1330 3.3041 6.3322 5.8775 1.0381 1.0380 1.0382 1.0376 1.0957 1.0969 1.0958 1.0969 1.0909 1.0985 1.0976 1.0975 1.0908 1.0957 1.0927 1.0944 1.0760 0.0013 0.0042 0.0153 0.0040 0.0148 0.0104 0.0194 0.0189 0.0212 0.0975 0.0594 0.1335 0.0990 0.1327 0.3121 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