Gaussian 09 GINC-KIMIK2068 CBGUSER 000175846 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,6,10,7,8,9,4,3,5,1,2/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:27O1O1NN2NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s4s5s7;s3s4;s7;s8;s8;s12;s13;s14s15;s6;s6;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-917.inp" -scrdir="/scratch/" chk=000175846.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000175846 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 10 11 11 11 12 12 13 13 14 14 15 15 16 5 5 6 7 10 9 10 9 8 17 18 9 11 12 13 19 20 21 22 14 23 15 24 16 25 16 26 27 1.264 1.264 1.4665 1.353 1.3541 1.3724 1.3146 1.4012 1.4916 1.098 1.0938 1.3751 1.4742 1.3949 1.395 1.0817 1.0946 1.0946 1.0919 1.3951 1.0854 1.395 1.0868 1.3949 1.0862 1.395 1.086 1.0861 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 6 6 7 9 1 1 2 3 3 3 8 8 17 3 3 9 6 6 12 4 4 5 3 3 4 7 7 7 20 20 21 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 10 10 10 2 9 9 8 17 18 17 18 18 9 11 11 12 13 13 5 7 7 4 19 19 20 21 22 21 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 126.1832 124.8257 108.991 104.7555 120.5436 119.7298 119.7267 111.8847 106.7704 109.3905 110.6706 112.3765 105.4021 104.0672 123.924 132.0088 120.019 119.978 120.0031 119.8462 111.1636 128.9902 111.0226 123.4682 125.5093 110.2991 111.0496 113.755 107.7255 108.3683 105.3586 119.9975 121.1316 118.8636 119.9945 120.7841 119.2214 120.0079 120.0039 119.9879 120.0087 120.0025 119.9888 119.9883 120.0093 120.0024 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 7 7 7 10 10 10 6 6 10 10 6 6 7 7 10 10 9 9 1 1 2 2 3 3 17 17 18 18 3 3 11 11 3 3 3 9 9 9 6 6 13 13 6 6 12 12 8 8 23 23 8 8 24 24 12 12 25 25 13 13 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 10 10 9 9 9 9 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 17 18 8 17 18 9 11 9 11 4 19 4 19 5 7 3 19 4 7 4 7 12 13 12 13 12 13 4 5 4 5 20 21 22 20 21 22 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -90.1117 148.6662 35.0795 90.0004 -31.2216 -144.8084 -179.9173 0.1464 -0.0146 -179.9509 179.8898 -0.0529 -0.0144 -179.9571 179.9285 -0.0468 0.0367 179.978 -179.9702 0.0002 0.0102 179.9805 90.0004 -89.9923 -151.0599 28.9474 -33.524 146.4832 0.0381 -179.9343 179.967 -0.0054 95.976 -144.6713 -26.0219 -83.9409 35.4118 154.0612 179.9877 0.9764 -0.0195 -179.0309 -179.9974 0.0138 0.0098 -179.9789 0.003 -179.7713 179.0367 -0.7376 0.0164 179.9934 -179.9947 -0.0177 0.0232 -179.9567 179.7975 -0.1824 -0.0329 179.947 179.9901 -0.03 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-06 146 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6398 LenP2D= 21754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.49D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00314 0.00766 0.00973 0.01371 0.01599 0.01724 0.02047 0.02112 0.02155 0.02155 0.02157 0.02163 0.02169 0.02177 0.02340 0.02427 0.02560 0.04362 0.05314 0.06503 0.07197 0.07429 0.09944 0.10351 0.14087 0.15224 0.15957 0.15989 0.16001 0.16011 0.16014 0.16049 0.16072 0.16272 0.21957 0.22014 0.22322 0.23481 0.23941 0.24341 0.24712 0.24983 0.25148 0.26080 0.26482 0.32598 0.33984 0.34024 0.34267 0.34527 0.34659 0.34941 0.35206 0.35265 0.35281 0.35346 0.35454 0.35681 0.35829 0.37278 0.41256 0.42165 0.42532 0.44211 0.46307 0.46511 0.46560 0.47180 0.48810 0.50781 0.54287 0.61386 0.72895 0.75486 RFO step: Lambda=-5.27596973D-08. 1 2 0.00088913 0.00000060 0.00000058 0.00000018 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 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 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 2.46564 2.42934 2.78966 2.64435 2.65416 2.63636 2.52877 2.73968 2.88785 2.09106 2.08900 2.67054 2.82795 2.67559 2.67736 2.05566 2.09040 2.07902 2.08520 2.67080 2.07413 2.66907 2.07194 2.67122 2.07009 2.67288 2.07015 2.06990 2.21222 2.18788 1.88278 1.81963 2.16415 2.03998 2.07906 1.98911 1.85313 1.90811 1.92231 1.92251 1.86345 1.80439 2.16163 2.31716 2.08716 2.11385 2.08166 2.11842 1.96433 2.20043 1.95364 2.13923 2.19031 1.93602 1.91472 1.95228 1.86263 1.87853 1.91725 2.10303 2.09174 2.08842 2.09900 2.09465 2.08951 2.09512 2.09193 2.09611 2.09915 2.08984 2.09420 2.08838 2.09754 2.09726 -1.17384 2.99017 0.98586 1.93789 -0.18128 -2.18560 3.11666 -0.02555 0.00066 -3.14155 -3.11843 0.02444 -0.00197 3.14089 3.14073 -0.00193 0.00234 -3.14056 -3.07729 0.06553 0.06460 -3.07577 2.52206 -0.65426 -1.68077 1.42609 0.37017 -2.80616 0.00078 3.14124 -3.14011 0.00035 1.64871 -2.58102 -0.44891 -1.49370 0.55975 2.69186 3.09908 -0.04375 -0.00843 3.13193 -3.10331 0.04571 0.00366 -3.13050 0.00723 3.14058 -3.13313 0.00022 0.00231 -3.13743 3.13650 -0.00325 -0.00118 3.13577 -3.13452 0.00243 -0.00356 -3.14052 3.13618 -0.00077 -0.00006 0.00008 0.00002 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00006 -0.00002 -0.00009 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00027 -0.00023 -0.00100 -0.00103 -0.00099 -0.00056 -0.00039 0.00009 0.00026 0.00048 0.00082 -0.00016 0.00018 -0.00001 -0.00008 0.00014 -0.00021 -0.00028 -0.00020 -0.00028 -0.00020 -0.00072 -0.00070 -0.00069 -0.00067 -0.00071 -0.00069 -0.00001 -0.00008 -0.00020 -0.00027 -0.00045 -0.00035 -0.00044 -0.00023 -0.00013 -0.00021 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00002 0.00004 0.00006 -0.00001 -0.00003 0.00001 -0.00001 -0.00008 0.00011 0.00006 -0.00001 -0.00005 0.00008 0.00005 0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00004 0.00001 0.00001 -0.00003 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00007 0.00014 -0.00007 -0.00015 -0.00004 0.00013 0.00000 0.00000 0.00008 0.00006 -0.00004 -0.00002 0.00009 -0.00007 -0.00002 -0.00005 -0.00007 0.00012 0.00003 0.00003 -0.00006 0.00004 -0.00009 -0.00006 0.00009 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00139 0.00151 0.00138 0.00051 0.00064 0.00051 -0.00023 -0.00040 0.00052 0.00035 0.00046 0.00075 -0.00028 0.00002 0.00042 0.00045 -0.00010 -0.00040 0.00013 0.00009 0.00023 0.00019 0.00031 0.00024 0.00016 0.00009 0.00025 0.00018 -0.00061 -0.00057 -0.00042 -0.00038 -0.00102 -0.00093 -0.00097 -0.00124 -0.00116 -0.00119 0.00000 -0.00020 0.00007 -0.00014 0.00003 -0.00005 -0.00004 -0.00012 -0.00008 0.00005 0.00012 0.00025 0.00002 0.00004 0.00010 0.00012 0.00006 0.00002 -0.00006 -0.00010 -0.00003 0.00000 -0.00005 -0.00002 -0.00007 0.00010 0.00005 0.00000 -0.00006 0.00011 0.00005 0.00001 -0.00006 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 0.00005 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00007 0.00013 -0.00007 -0.00016 -0.00002 0.00012 0.00002 0.00001 0.00004 0.00005 -0.00006 0.00001 0.00010 -0.00008 -0.00002 -0.00006 -0.00006 0.00013 0.00003 0.00004 -0.00007 0.00005 -0.00006 -0.00006 0.00016 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00115 0.00124 0.00115 -0.00048 -0.00039 -0.00048 -0.00079 -0.00079 0.00061 0.00061 0.00094 0.00158 -0.00044 0.00020 0.00040 0.00037 0.00005 -0.00061 -0.00015 -0.00011 -0.00006 -0.00002 -0.00040 -0.00045 -0.00053 -0.00057 -0.00046 -0.00051 -0.00062 -0.00066 -0.00062 -0.00066 -0.00147 -0.00129 -0.00141 -0.00147 -0.00129 -0.00141 0.00000 -0.00017 0.00005 -0.00012 0.00002 -0.00003 -0.00003 -0.00008 -0.00006 0.00002 0.00011 0.00019 0.00002 0.00003 0.00007 0.00008 0.00006 0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 2.46557 2.42944 2.78971 2.64434 2.65410 2.63647 2.52882 2.73969 2.88779 2.09106 2.08901 2.67057 2.82796 2.67558 2.67740 2.05567 2.09041 2.07899 2.08525 2.67084 2.07413 2.66905 2.07194 2.67120 2.07009 2.67290 2.07016 2.06990 2.21220 2.18787 1.88278 1.81962 2.16408 2.04011 2.07899 1.98896 1.85311 1.90823 1.92233 1.92253 1.86349 1.80444 2.16157 2.31717 2.08725 2.11377 2.08165 2.11836 1.96427 2.20056 1.95367 2.13927 2.19024 1.93607 1.91466 1.95223 1.86278 1.87849 1.91722 2.10303 2.09175 2.08841 2.09901 2.09464 2.08950 2.09513 2.09189 2.09613 2.09916 2.08985 2.09418 2.08837 2.09756 2.09724 -1.17268 2.99141 0.98701 1.93741 -0.18168 -2.18608 3.11587 -0.02634 0.00127 -3.14094 -3.11749 0.02601 -0.00241 3.14109 3.14114 -0.00156 0.00239 -3.14117 -3.07743 0.06543 0.06454 -3.07578 2.52166 -0.65472 -1.68130 1.42551 0.36971 -2.80667 0.00016 3.14058 -3.14073 -0.00031 1.64724 -2.58230 -0.45032 -1.49517 0.55847 2.69045 3.09908 -0.04392 -0.00838 3.13181 -3.10329 0.04568 0.00363 -3.13058 0.00716 3.14061 -3.13302 0.00042 0.00234 -3.13740 3.13657 -0.00317 -0.00113 3.13581 -3.13455 0.00239 -0.00360 -3.14054 3.13614 -0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.005285 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.415581e-07 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 1 2 3 3 3 4 4 5 6 6 6 7 7 8 8 10 11 11 11 12 12 13 13 14 14 15 15 16 5 5 6 7 10 9 10 9 8 17 18 9 11 12 13 19 20 21 22 14 23 15 24 16 25 16 26 27 1.3048 1.2856 1.4762 1.3993 1.4045 1.3951 1.3382 1.4498 1.5282 1.1065 1.1055 1.4132 1.4965 1.4159 1.4168 1.0878 1.1062 1.1002 1.1034 1.4133 1.0976 1.4124 1.0964 1.4135 1.0954 1.4144 1.0955 1.0953 -DE/DX = -0.0001|-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 = 0.0|-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 6 6 7 9 1 1 2 3 3 3 8 8 17 3 3 9 6 6 12 4 4 5 3 3 4 7 7 7 20 20 21 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 10 10 10 2 9 9 8 17 18 17 18 18 9 11 11 12 13 13 5 7 7 4 19 19 20 21 22 21 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 126.7509 125.3563 107.8753 104.2571 123.9967 116.8822 119.1211 113.9677 106.1768 109.3268 110.1404 110.1517 106.7678 103.384 123.8523 132.7637 119.5852 121.1148 119.2705 121.3766 112.548 126.0754 111.9354 122.5689 125.4956 110.9259 109.7054 111.8575 106.7206 107.6319 109.8505 120.4945 119.8477 119.6577 120.2639 120.0143 119.7204 120.0415 119.8588 120.098 120.2724 119.7389 119.9886 119.6554 120.1802 120.1639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 10 10 10 6 6 10 10 6 6 7 7 10 10 9 9 1 1 2 2 3 3 17 17 18 18 3 3 11 11 3 3 3 9 9 9 6 6 13 13 6 6 12 12 8 8 23 23 8 8 24 24 12 12 25 25 13 13 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 10 10 9 9 9 9 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 17 18 8 17 18 9 11 9 11 4 19 4 19 5 7 3 19 4 7 4 7 12 13 12 13 12 13 4 5 4 5 20 21 22 20 21 22 14 23 14 23 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 -67.2559 171.3242 56.4854 111.033 -10.3869 -125.2256 178.5717 -1.464 0.0379 -179.9977 -178.6727 1.4 -0.1131 179.9596 179.9507 -0.1108 0.1343 -179.941 -176.3156 3.7547 3.7013 -176.2285 144.5034 -37.4865 -96.3013 81.7087 21.209 -160.781 0.0445 179.9796 -179.9152 0.0199 94.4644 -147.8814 -25.7207 -85.5828 32.0714 154.2321 177.5641 -2.5066 -0.4828 179.4464 -177.8067 2.6192 0.2095 -179.3647 0.4141 179.9422 -179.5153 0.0129 0.1326 -179.7616 179.708 -0.1862 -0.0679 179.6662 -179.5949 0.1392 -0.2041 -179.9383 179.6899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:11,16,14,15,12,13,6,10,7,8,9,4,3,5,1,2/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:27O1O1NN2NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s4s5s7;s3s4;s7;s8;s8;s12;s13;s14s15;s6;s6;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195264 0.000000 4.163546 4.418578 0.000000 3.547539 2.712581 2.199698 0.000000 1.264012 1.263966 3.528813 2.400230 0.000000 5.405257 5.875059 1.466458 3.605729 4.927485 0.000000 2.893399 3.614403 1.352977 2.266541 2.505796 2.514702 0.000000 6.064046 6.576663 2.450692 4.375221 5.640506 1.491571 3.327639 0.000000 2.306037 2.305962 2.150790 1.372431 1.401219 3.585445 1.375110 4.361644 0.000000 4.430449 3.988026 1.354075 1.314554 3.459057 2.500400 2.203730 3.311686 2.128527 0.000000 3.020994 4.495693 2.495989 3.715537 3.243323 3.041710 1.474168 3.666406 2.603345 3.621226 0.000000 6.100712 6.992393 3.285775 5.189404 5.941772 2.500458 3.693785 1.394894 4.848641 4.341086 3.521850 0.000000 7.026126 7.193924 3.285234 4.802987 6.430009 2.500019 4.349339 1.394985 5.126316 3.670071 4.937119 2.416143 0.000000 7.089676 7.939826 4.513963 6.216720 6.951893 3.782330 4.905235 2.416149 5.937502 5.406295 4.722199 1.395069 2.789934 0.000000 7.899880 8.117675 4.513443 5.897842 7.373353 3.781972 5.415929 2.416134 6.166163 4.883769 5.853974 2.789882 1.395003 2.416025 0.000000 7.928510 8.458504 5.016480 6.525172 7.606767 4.281654 5.648669 2.790083 6.520184 5.633247 5.764848 2.416286 2.416355 1.394907 1.395042 0.000000 6.162127 6.362952 2.070068 3.872666 5.545361 1.097964 3.305400 2.141612 4.163255 2.622604 4.003624 3.365493 2.641899 4.523325 4.014150 4.780679 0.000000 5.444405 6.241161 2.100433 4.253712 5.179074 1.093752 2.705759 2.159445 3.956002 3.308977 2.747373 2.689825 3.362560 4.056013 4.530160 4.805779 1.743478 0.000000 5.488584 4.835854 2.149181 2.133041 4.461577 2.804308 3.236650 3.483143 3.182581 1.081672 4.595392 4.714704 3.463652 5.673800 4.686112 5.662149 2.535875 3.737191 0.000000 3.234322 4.808014 3.059607 4.204632 3.584435 3.507880 2.119183 3.693248 3.093973 4.142626 1.094606 3.211452 4.918337 4.187940 5.604772 5.300033 4.570151 3.336432 5.092588 0.000000 2.520778 4.309624 3.324467 4.123974 3.069472 3.997080 2.128454 4.746384 2.856015 4.287636 1.094553 4.584356 6.011826 5.755098 6.945834 6.836448 4.867565 3.596985 5.312310 1.767979 0.000000 4.039795 5.470805 2.714161 4.380781 4.236577 2.733206 2.159183 3.429672 3.451421 4.003567 1.091854 3.242014 4.796219 4.527810 5.743925 5.634097 3.651739 2.083994 4.842955 1.773005 1.738751 0.000000 5.646903 6.843492 3.383578 5.325131 5.690612 2.726510 3.453952 2.165460 4.724258 4.618601 2.869700 1.085367 3.407120 2.141515 3.875013 3.391954 3.714255 2.521907 5.174044 2.531795 3.845767 2.463191 0.000000 7.306566 7.190683 3.370587 4.616126 6.555514 2.720192 4.608394 2.163057 5.206912 3.409228 5.433599 3.406188 1.086755 3.876615 2.146456 3.395860 2.452103 3.689665 2.898903 5.576915 6.456693 5.321809 4.315078 0.000000 7.406447 8.466714 5.322310 6.996191 7.435740 4.653250 5.503627 3.400464 6.556080 6.291937 5.070837 2.154399 3.876098 1.086169 3.400290 2.154084 5.469515 4.760311 6.654089 4.378851 6.014183 4.872513 2.462202 4.962773 0.000000 8.742003 8.759276 5.320491 6.484726 8.123776 4.652578 6.296695 3.400262 6.919542 5.478091 6.854885 3.875834 2.154146 3.400074 1.085952 2.154036 4.710212 5.468422 5.105360 6.620860 7.940562 6.778864 4.960944 2.468571 4.297024 0.000000 8.788255 9.315473 6.069181 7.477633 8.498171 5.367741 6.650613 3.876170 7.474690 6.635497 6.719378 3.400554 3.400558 2.154243 2.154292 1.086087 5.845953 5.871947 6.635447 6.158616 7.770070 6.613001 4.285882 4.290580 2.480990 2.480917 0.000000 1.2051263 0.2825361 0.2627080 -9.97611 -9.97573 -9.97124 -9.97099 -9.93980 -9.92853 -9.92760 -9.92630 -9.92607 -9.92526 -9.91919 -1.11874 -1.00073 -0.94501 -0.86604 -0.81340 -0.76904 -0.74468 -0.70748 -0.70372 -0.67165 -0.64067 -0.58161 -0.57323 -0.55060 -0.53331 -0.50251 -0.49327 -0.47545 -0.46367 -0.44965 -0.44410 -0.43486 -0.42641 -0.41512 -0.40482 -0.40388 -0.39796 -0.38415 -0.37567 -0.36820 -0.35276 -0.33225 -0.32614 -0.27427 -0.25465 -0.25365 -0.24512 -0.24106 -0.23811 -0.23577 -0.20896 -0.10840 -0.06491 -0.06148 -0.02915 0.02571 0.05366 0.06311 0.06382 0.08096 0.09155 0.09440 0.11184 0.11471 0.12169 0.12352 0.13078 0.13679 0.14363 0.15057 0.15884 0.16887 0.17208 0.19673 0.20396 0.21766 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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 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|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 -18.77341 -18.77114 -14.19682 -14.08884 -14.00807 -9.97611 -9.97573 -9.97124 -9.97099 -9.93980 -9.92853 -9.92760 -9.92630 -9.92607 -9.92526 -9.91919 -1.11874 -1.00073 -0.94501 -0.86604 -0.81340 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4.367003 5.563092 2.839487 6.626393 6.103569 5.316760 2.448656 2.451467 1.413549 1.414425 0.000000 6.263334 6.505128 2.076984 3.910474 5.679594 1.106544 3.408229 2.173543 4.241611 2.606230 4.167861 3.111096 3.027168 4.358663 4.298312 4.840962 0.000000 5.609566 6.394848 2.116937 4.300182 5.353472 1.105451 2.869252 2.172867 4.077783 3.290413 3.048656 2.648111 3.449822 4.053036 4.614549 4.858762 1.775458 0.000000 5.564713 4.957025 2.191104 2.159736 4.558700 2.858913 3.303095 3.880748 3.218595 1.087809 4.686621 5.190775 3.980377 6.286135 5.329139 6.347088 2.458996 3.650269 0.000000 3.181080 4.911462 3.120839 4.312694 3.651502 3.563567 2.155370 3.385365 3.179246 4.238494 1.106192 3.935571 3.574118 4.571850 4.258048 4.716247 4.637617 3.677292 5.190068 0.000000 2.411100 4.297933 3.386509 4.184704 3.047959 4.094585 2.135442 4.507210 2.884394 4.360340 1.100170 5.071479 4.978598 5.968276 5.883876 6.332696 5.100694 3.897362 5.393969 1.770398 0.000000 4.000954 5.531005 2.733818 4.451845 4.280872 2.777381 2.164855 3.087798 3.501089 4.064129 1.103441 3.416960 3.936477 4.448467 4.853952 5.075776 3.841975 2.380477 4.906318 1.783451 1.803443 0.000000 7.134906 8.291845 4.052217 6.320072 7.139799 2.743084 4.611909 2.180872 5.965681 5.285428 4.226616 1.097580 3.440194 2.176541 3.918489 3.440723 3.256313 2.403516 5.544652 4.328035 5.150743 3.366682 0.000000 5.455281 5.782019 2.693538 3.754178 4.984082 2.778694 3.295418 2.182553 3.842039 3.050112 3.983868 3.440077 1.096421 3.922245 2.175440 3.442202 3.115037 3.806654 3.318164 3.727959 4.987290 4.258822 4.349733 0.000000 8.449692 9.770113 5.865531 7.980421 8.603189 4.720725 6.264286 3.446225 7.561001 7.030682 5.706815 2.176947 3.921284 1.095446 3.439327 2.179719 5.204596 4.737015 7.277938 5.319838 6.636664 5.068803 2.501814 5.017671 0.000000 7.082363 7.749947 5.019930 6.148151 6.914161 4.738114 5.363984 3.443599 6.023558 5.547122 5.522531 3.916398 2.174862 3.438482 1.095478 2.179359 5.115677 5.577385 5.764030 4.836698 6.503456 5.693799 5.013943 2.499395 4.346319 0.000000 8.434011 9.551975 6.236544 7.920621 8.517485 5.462299 6.564517 3.934830 7.591364 7.138685 6.242867 3.442173 3.443919 2.180516 2.181131 1.095345 5.913288 5.933313 7.370509 5.540479 7.213108 6.027001 4.345796 4.345857 2.513547 2.512359 0.000000 1.1864403 0.2732619 0.2608391 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= 177 177 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6391 LenP2D= 21627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.00D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.058683329602 -739.021930693199 0.036752636403 -739.230281284056 -0.208350590857 -738.067387659387 1.162893624668 -739.272200709742 -1.204813050355 -739.408752070780 -0.136551361038 -739.417279734741 -0.008527663960 -739.420574896857 -0.003295162117 -739.420758322518 -0.000183425661 -739.420773190580 -0.000014868062 -739.420752987964 0.000020202616 -739.420749935252 0.000003052712 -739.420753349227 -0.000003413975 -739.420753430678 -0.000000081451 -739.420753501222 -0.000000070544 -739.420753509171 -0.000000007949 -739.420753509569 -0.000000000397 -739.420753509592 -0.000000000023 -739.420753509600 -0.000000000008 -739.420753510 19 7.372948665715e+02 -3.815848953224e+03 1.293382683614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 498073600 MDV= 359283910 LenX= 359283910 LenY= 359250345 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.53628296e+00 2.10612892e-01 -1.48906208e+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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003977984 0.050669012 -0.013092763 0.017613861 -0.028749975 0.015291426 -0.033979230 0.005793272 -0.025863837 0.020769990 -0.020809679 0.016157504 0.015198921 -0.005338563 0.009096478 0.002975677 -0.008932060 -0.010147061 0.003559889 0.035251821 -0.009196809 0.002281084 0.000667411 -0.007547587 0.003852569 -0.015001385 0.005911777 -0.004763156 -0.034152802 0.005078772 0.005092806 0.011453801 -0.004912968 -0.001312097 0.010554779 -0.000408815 -0.002226884 -0.009143903 0.002044548 -0.001981718 0.010824288 0.002336216 -0.005248393 -0.009063754 0.005050082 -0.009378632 0.002744999 0.008270822 -0.000809533 -0.004866253 -0.000904120 0.001153805 0.005700999 -0.002069375 -0.001790732 -0.003268260 -0.000376171 -0.001730628 0.006322192 0.004172326 0.005719958 0.001036928 0.004199052 -0.007841122 -0.001868894 -0.004378399 0.004372606 0.003780993 -0.003956255 0.002294574 -0.006180128 -0.002670160 -0.001516649 0.006023425 0.001268694 -0.003438762 -0.004756928 0.002661537 -0.004890220 0.001308665 0.003985087 0.050669012 0.012091754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.439894452458 -739.439988087652 -0.000093635194 -739.439988284431 -0.000000196778 -739.439988244746 0.000000039684 -739.439988362171 -0.000000117425 -739.439989008577 -0.000000646406 -739.439989051367 -0.000000042790 -739.439989051637 -0.000000000270 -739.439989051699 -0.000000000062 -739.439989051693 0.000000000006 -739.439989052 10 7.360411807218e+02 -3.784569778201e+03 1.278626866019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 498073600 MDV= 359283910 LenX= 359283910 LenY= 359250345 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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 -18.784239 -18.780857 -14.198581 -14.093214 -14.019059 -9.984155 -9.983287 -9.980783 -9.980607 -9.945783 -9.931983 -9.930177 -9.929600 -9.929155 -9.928361 -9.919188 -1.092948 -0.974552 -0.935371 -0.856448 -0.801614 -0.754455 -0.732481 -0.698948 -0.693920 -0.664010 -0.629861 -0.574608 -0.566792 -0.546851 -0.527997 -0.495164 -0.485670 -0.464876 -0.457940 -0.442596 -0.435847 -0.426065 -0.419354 -0.413772 -0.409933 -0.396542 -0.392606 -0.387725 -0.371435 -0.365720 -0.342794 -0.331100 -0.324218 -0.273487 -0.250588 -0.250395 -0.247599 -0.245084 -0.240176 -0.233894 -0.219814 -0.118620 -0.065023 -0.063124 -0.044186 0.009901 0.053826 0.055753 0.070157 0.072055 0.084710 0.094605 0.099398 0.106665 0.112703 0.120936 0.124855 0.130244 0.133067 0.134892 0.152077 0.161963 0.166922 0.183119 0.192988 0.197828 0.214845 0.222544 0.226680 0.234000 0.245906 0.254364 0.257154 0.273409 0.279196 0.284519 0.290900 0.297272 0.305177 0.314097 0.322481 0.326123 0.338828 0.344373 0.352535 0.354814 0.367647 0.377374 0.378940 0.389427 0.395808 0.401958 0.417281 0.427956 0.441193 0.452604 0.463445 0.478059 0.489300 0.498194 0.504269 0.531448 0.539213 0.551151 0.553909 0.580948 0.587874 0.599571 0.604212 0.618366 0.640276 0.653806 0.658396 0.674963 0.689540 0.700811 0.726683 0.750546 0.773072 0.786149 0.825267 0.840443 0.856323 0.870446 0.886277 0.893406 0.909676 0.929817 0.944471 0.970026 0.972354 1.016205 1.036249 1.054530 1.062794 1.102020 1.120071 1.135979 1.158739 1.162731 1.237429 1.269645 1.275876 1.325962 1.360118 1.427528 1.469725 1.472134 1.581809 1.743272 22.274241 22.357369 22.450203 22.505062 22.533076 22.578909 22.608695 22.624892 22.649523 22.662867 22.752287 31.341767 31.438490 31.529161 41.468515 41.561668 29.116799 29.117250 22.047087 22.045001 22.046526 15.956562 15.957156 15.954963 15.953365 15.955530 15.954914 15.955931 15.954862 15.955680 15.956217 15.955466 2.484274 1.806811 2.809712 1.974919 1.540888 1.806132 1.698584 1.616798 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2.493856 2.527335 2.477774 2.545509 2.851208 2.627464 2.916121 3.016346 2.721936 2.794869 3.030496 2.864436 3.046439 2.821939 2.844050 2.788070 2.626037 2.643062 2.667334 2.757066 2.672240 2.765762 2.947539 2.982042 2.827322 3.652986 3.461579 3.633419 3.488013 4.890601 5.345707 57.409198 57.408681 57.399239 57.410097 57.406232 57.399977 57.398257 57.386804 57.392003 57.395212 57.381612 80.067736 80.072557 80.068528 105.851391 105.839349 7.360411807218D+02 PT3357.200S 2017-09-21T03:53:58.000+02:00 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.232150 -0.185488 -0.088650 0.003820 0.077690 -0.646702 0.345320 0.537179 -0.052846 -0.244473 -0.777533 -0.364079 -0.390786 -0.239290 -0.229953 -0.232244 0.244569 0.250116 0.263354 0.262665 0.290410 0.216772 0.237549 0.234560 0.238765 0.238914 0.242508 0.00000 -9.98416 -9.98329 -9.98078 -9.98061 -9.94578 -9.93198 -9.93018 -9.92960 -9.92916 -9.92836 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0.55109 -0.00756 0.23395 -0.11027 -1.65570 1.54238 -0.06093 -0.00599 -0.09510 0.02162 0.00783 0.10687 -0.02129 -0.08551 0.01199 0.05338 0.00187 -0.02292 -0.04197 -0.00034 0.00459 -0.00994 -0.00052 -0.00034 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85886 0.98772 0.93523 1.31321 0.87904 1.09535 0.45002 0.20125 0.38803 1.13278 0.85879 0.99426 0.93083 1.03492 1.13848 1.10715 0.28847 0.32083 0.37706 1.15927 0.83096 0.83553 0.70662 1.00375 0.99153 1.07611 0.16636 0.07810 0.33192 1.15985 0.83021 0.89574 0.75953 0.99548 1.02236 0.88128 0.12379 0.14653 0.19927 1.15964 0.83051 0.89453 0.62932 0.98584 0.95381 0.97787 0.17211 0.05029 0.27246 1.17427 0.81417 0.73042 0.71473 0.78325 0.97188 0.90255 0.07268 0.24482 0.14096 1.17440 0.81411 0.76563 0.30208 0.84108 0.90314 0.80869 -0.00597 -0.08673 0.12996 1.17439 0.81404 0.75647 0.37496 0.85545 0.84772 0.88293 -0.02439 -0.03243 -0.14861 1.17423 0.81413 0.75677 0.38927 0.84959 0.86175 0.89014 0.07155 0.07577 0.16187 1.17437 0.81427 0.77754 0.41763 0.85872 0.85968 0.86480 0.14106 0.10497 0.19918 1.17415 0.81433 0.72527 0.70781 0.95851 0.85354 0.93734 0.22295 0.13843 0.20952 1.17439 0.81407 0.75090 0.56100 0.86817 0.83931 0.90675 0.12863 0.18238 0.20580 1.17438 0.81404 0.75107 0.55871 0.88210 0.84419 0.88951 0.17008 0.22331 0.06056 1.17442 0.81415 0.75691 0.52239 0.87159 0.84346 0.88717 0.14565 0.18942 0.00723 1.17442 0.81414 0.75714 0.52529 0.85746 0.83330 0.91104 0.05020 0.13564 0.16014 1.17443 0.81417 0.75656 0.53723 0.87504 0.82876 0.89690 0.15404 0.11370 0.08698 0.50960 0.25136 0.51131 0.24302 0.51002 0.22196 0.50205 0.23276 0.50096 0.21574 0.50994 0.26821 0.51554 0.25245 0.51425 0.23708 0.51529 0.25097 0.51497 0.24924 0.51495 0.24860 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.241486 -0.183571 -0.180158 -0.014047 0.073611 -0.549714 0.353600 0.499479 -0.045069 -0.212213 -0.741847 -0.431388 -0.367947 -0.212401 -0.218758 -0.237812 0.239036 0.245677 0.268022 0.265191 0.283301 0.221850 0.232007 0.248668 0.233734 0.235785 0.236451 0.00000 -3.41126382e+00 5.88617324e-01 -1.37134557e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6706 1.4961 -3.4856 9.4640 -117.4416 -93.6939 -85.8993 2.7550 -8.8282 -1.5704 -18.4300 5.3177 13.1122 2.7550 -8.8282 -1.5704 -148.9542 15.1777 15.4844 -26.6302 50.3490 -11.7655 -21.5510 -2.4038 -7.4130 0.4644 -4578.5993 -758.7662 -594.8836 194.0575 -287.1593 283.1016 -25.5930 -66.9240 -48.9536 -884.4551 -787.8204 -214.0940 -38.8831 -17.2439 77.7452 0 -739.4399891 7.731E-9 2.541E-5 -13.7022448,3.9536109,9.7486339,2.0483099,-6.5635837,-1.1675418 C01 [X(C11H11N3O2)] -3.4112638 0.5886173 -1.3713456 @ 0.000019998 -0.000049857 -0.000008577 0.000064919 -0.000043241 0.000016151 0.000044454 -0.000014323 -0.000012795 0.000005446 -0.000042160 0.000025463 -0.000075944 0.000120161 -0.000017341 -0.000038723 -0.000001996 -0.000016687 -0.000037655 -0.000026287 0.000012545 0.000029050 0.000017058 -0.000033819 0.000035359 0.000038972 -0.000005726 -0.000034470 0.000025662 0.000006144 0.000009546 0.000035385 0.000010816 -0.000010397 -0.000017216 -0.000004379 -0.000009875 0.000001035 0.000029833 -0.000003928 0.000003537 0.000023629 0.000019464 -0.000006252 -0.000010068 -0.000010293 0.000007788 -0.000007934 0.000002084 -0.000010560 0.000024743 -0.000004334 -0.000002446 -0.000001584 0.000013683 -0.000005372 -0.000002921 -0.000019418 0.000002893 -0.000006217 0.000000752 -0.000016539 0.000004798 -0.000003515 -0.000005422 -0.000019161 0.000004381 -0.000000468 -0.000004067 -0.000000378 -0.000006882 -0.000001976 -0.000003383 -0.000007552 -0.000010524 0.000001412 0.000004957 0.000007201 0.000001765 -0.000000877 0.000002454 206.13659999999993 AuxInfo=1/0/N:11,16,14,15,12,13,6,10,7,8,9,4,3,5,1,2/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:27O1O1NN2NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s4s5s7;s3s4;s7;s8;s8;s12;s13;s14s15;s6;s6;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000175846 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:11,16,14,15,12,13,6,10,7,8,9,4,3,5,1,2/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:27O1O1NN2NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s4s5s7;s3s4;s7;s8;s8;s12;s13;s14s15;s6;s6;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1792.inp" -scrdir="/scratch/" chk=000175846-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 000175846 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000132 0.000044 0.117703 0.033185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.4617347962 182 428 182 57 57 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 27 27 27 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 0 206.13659999999993 AuxInfo=1/0/N:11,16,14,15,12,13,6,10,7,8,9,4,3,5,1,2/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:27O1O1NN2NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s4s5s7;s3s4;s7;s8;s8;s12;s13;s14s15;s6;s6;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287092 0.000000 4.200953 4.538951 0.000000 3.631938 2.803594 2.273230 0.000000 1.304762 1.285550 3.623369 2.480791 0.000000 5.437544 6.003669 1.476222 3.686263 5.029384 0.000000 2.872963 3.685057 1.399329 2.335683 2.551828 2.570865 0.000000 5.895791 6.713594 2.519406 4.598217 5.669013 1.528186 3.256750 0.000000 2.348375 2.359770 2.206970 1.395104 1.449776 3.653914 1.413187 4.413055 0.000000 4.494798 4.094115 1.404522 1.338166 3.545800 2.559586 2.266571 3.588442 2.157898 0.000000 2.962037 4.558406 2.555507 3.805915 3.283780 3.116961 1.496485 3.413765 2.666155 3.708254 0.000000 6.817733 7.909725 3.745850 5.929323 6.782418 2.544901 4.315150 1.415859 5.607594 4.922456 4.044524 0.000000 5.881829 6.535059 2.978896 4.541075 5.595454 2.565219 3.572918 1.416798 4.442334 3.708134 3.903380 2.444086 0.000000 7.620501 8.813039 4.919472 6.970550 7.683341 3.849817 5.365031 2.456227 6.606913 6.032284 4.966953 1.413325 2.825855 0.000000 6.790250 7.598750 4.360420 5.832068 6.653804 3.860875 4.783520 2.453422 5.646973 5.087352 4.847050 2.820936 1.412413 2.444835 0.000000 7.610254 8.677362 5.169934 6.932288 7.629208 4.367004 5.563092 2.839487 6.626393 6.103568 5.316759 2.448656 2.451467 1.413550 1.414425 0.000000 6.263335 6.505128 2.076985 3.910475 5.679594 1.106544 3.408230 2.173543 4.241612 2.606230 4.167861 3.111096 3.027168 4.358663 4.298312 4.840962 0.000000 5.609566 6.394847 2.116938 4.300182 5.353471 1.105451 2.869252 2.172866 4.077783 3.290412 3.048655 2.648111 3.449821 4.053036 4.614549 4.858762 1.775457 0.000000 5.564713 4.957025 2.191104 2.159736 4.558700 2.858913 3.303096 3.880748 3.218596 1.087810 4.686621 5.190774 3.980377 6.286135 5.329139 6.347088 2.458996 3.650269 0.000000 3.181080 4.911462 3.120839 4.312694 3.651503 3.563567 2.155370 3.385365 3.179246 4.238494 1.106192 3.935570 3.574118 4.571850 4.258048 4.716247 4.637617 3.677292 5.190068 0.000000 2.411100 4.297933 3.386509 4.184704 3.047960 4.094585 2.135442 4.507210 2.884393 4.360340 1.100171 5.071479 4.978598 5.968276 5.883877 6.332696 5.100694 3.897362 5.393969 1.770399 0.000000 4.000954 5.531005 2.733819 4.451846 4.280873 2.777382 2.164855 3.087798 3.501089 4.064129 1.103442 3.416959 3.936476 4.448466 4.853952 5.075776 3.841976 2.380477 4.906319 1.783450 1.803444 0.000000 7.134907 8.291845 4.052218 6.320072 7.139799 2.743084 4.611910 2.180872 5.965682 5.285428 4.226617 1.097580 3.440194 2.176540 3.918489 3.440722 3.256314 2.403517 5.544653 4.328035 5.150744 3.366682 0.000000 5.455281 5.782019 2.693537 3.754178 4.984082 2.778695 3.295418 2.182553 3.842039 3.050112 3.983868 3.440077 1.096422 3.922246 2.175441 3.442203 3.115037 3.806654 3.318164 3.727959 4.987290 4.258822 4.349733 0.000000 8.449693 9.770113 5.865531 7.980421 8.603190 4.720726 6.264286 3.446225 7.561001 7.030682 5.706815 2.176947 3.921284 1.095446 3.439327 2.179719 5.204596 4.737015 7.277938 5.319838 6.636664 5.068803 2.501814 5.017671 0.000000 7.082364 7.749947 5.019929 6.148151 6.914162 4.738114 5.363984 3.443600 6.023558 5.547122 5.522531 3.916397 2.174862 3.438483 1.095478 2.179359 5.115678 5.577385 5.764030 4.836699 6.503457 5.693799 5.013943 2.499396 4.346319 0.000000 8.434011 9.551974 6.236544 7.920620 8.517485 5.462299 6.564516 3.934830 7.591364 7.138685 6.242866 3.442173 3.443919 2.180516 2.181131 1.095345 5.913288 5.933313 7.370509 5.540479 7.213109 6.027000 4.345796 4.345857 2.513547 2.512359 0.000000 C11H11N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:11,16,14,15,12,13,6,10,7,8,9,4,3,5,1,2/E:(3,4)(5,6)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:27O1O1NN2NCC3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s2;s3;s3;s6;s4s5s7;s3s4;s7;s8;s8;s12;s13;s14s15;s6;s6;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1864403 0.2732619 0.2608391 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= 7021 NPrTT= 36415 LenC2= 6391 LenP2D= 21627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.00D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -739.077245451723 -739.200447161067 -0.123201709344 -739.359946042092 -0.159498881025 -737.430859750771 1.929086291321 -739.119970283398 -1.689110532627 -739.426092025585 -0.306121742186 -739.438014782638 -0.011922757053 -739.439463266854 -0.001448484216 -739.439971950965 -0.000508684111 -739.439987780110 -0.000015829145 -739.440001999452 -0.000014219342 -739.439995772757 0.000006226694 -739.440002369542 -0.000006596784 -739.440002615652 -0.000000246110 -739.440002667250 -0.000000051598 -739.440002680637 -0.000000013387 -739.440002681443 -0.000000000806 -739.440002681439 0.000000000004 -739.440002681469 -0.000000000030 -739.440002681 19 7.360410805232e+02 -3.784569849592e+03 1.278627031591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.48D-15 1.19D-09 XBig12= 4.07D+02 1.08D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.48D-15 1.19D-09 XBig12= 2.93D+02 6.38D+00. 81 vectors produced by pass 2 Test12= 8.48D-15 1.19D-09 XBig12= 1.07D+00 1.21D-01. 81 vectors produced by pass 3 Test12= 8.48D-15 1.19D-09 XBig12= 8.02D-04 2.71D-03. 63 vectors produced by pass 4 Test12= 8.48D-15 1.19D-09 XBig12= 1.24D-07 4.02D-05. 12 vectors produced by pass 5 Test12= 8.48D-15 1.19D-09 XBig12= 1.32D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.19D-09 XBig12= 3.86D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.348 -12.066 123.652 -17.543 3.060 118.382 347.514 -46.855 270.441 -69.849 24.748 250.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1389.900S 2017-09-21T04:00:06.000+02:00 -18.78424 -18.78086 -14.19858 -14.09322 -14.01906 -9.98415 -9.98329 -9.98078 -9.98060 -9.94578 -9.93198 -9.93017 -9.92960 -9.92915 -9.92836 -9.91919 -1.09295 -0.97455 -0.93537 -0.85645 -0.80162 -0.75445 -0.73248 -0.69894 -0.69392 -0.66401 -0.62986 -0.57461 -0.56679 -0.54685 -0.52800 -0.49517 -0.48567 -0.46487 -0.45794 -0.44259 -0.43585 -0.42606 -0.41935 -0.41377 -0.40993 -0.39654 -0.39260 -0.38772 -0.37143 -0.36572 -0.34279 -0.33110 -0.32422 -0.27348 -0.25059 -0.25039 -0.24760 -0.24508 -0.24018 -0.23389 -0.21982 -0.11862 -0.06502 -0.06312 -0.04418 0.00990 0.05383 0.05575 0.07015 0.07206 0.08471 0.09461 0.09939 0.10667 0.11270 0.12094 0.12486 0.13024 0.13307 0.13489 0.15208 0.16195 0.16693 0.18313 0.19299 0.19783 0.21485 0.22254 0.22668 0.23401 0.24591 0.25435 0.25715 0.27341 0.27920 0.28455 0.29089 0.29727 0.30518 0.31410 0.32250 0.32614 0.33883 0.34438 0.35256 0.35481 0.36766 0.37737 0.37896 0.38943 0.39581 0.40196 0.41730 0.42796 0.44121 0.45260 0.46342 0.47807 0.48929 0.49819 0.50426 0.53144 0.53923 0.55114 0.55391 0.58095 0.58787 0.59956 0.60422 0.61836 0.64032 0.65380 0.65841 0.67497 0.68954 0.70081 0.72668 0.75055 0.77309 0.78613 0.82527 0.84044 0.85631 0.87046 0.88627 0.89341 0.90968 0.92980 0.94446 0.97004 0.97237 1.01619 1.03622 1.05449 1.06280 1.10202 1.12007 1.13596 1.15873 1.16273 1.23743 1.26963 1.27589 1.32597 1.36009 1.42752 1.46972 1.47214 1.58183 1.74328 22.27424 22.35738 22.45021 22.50506 22.53308 22.57891 22.60870 22.62489 22.64953 22.66287 22.75229 31.34176 31.43849 31.52917 41.46851 41.56166 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 O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.241448 -0.183566 -0.180303 -0.014091 0.073602 -0.549731 0.353773 0.499526 -0.045107 -0.212241 -0.741902 -0.431328 -0.367999 -0.212419 -0.218726 -0.237829 0.239035 0.245679 0.268058 0.265204 0.283322 0.221852 0.231974 0.248680 0.233739 0.235785 0.236459 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 16 O O N N N C C C C C C C C C C C -0.241448 -0.183566 -0.180303 -0.014091 0.073602 -0.065017 0.353773 0.499526 -0.045107 0.055817 0.028476 -0.199354 -0.119318 0.021320 0.017059 -0.001369 0.00000 3.51082368e+00 6.18238809e-01 -1.07501155e+00 1.87348471e+02 -1.20660043e+01 1.23652318e+02 -1.75430487e+01 3.05987551e+00 1.18381836e+02 -10.8574 -3.1371 0.0004 0.0005 0.0010 8.1600 25.9219 33.8003 40.4889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4948 33.7338 40.4685 56.6960 65.5627 125.3239 172.5052 223.5772 261.3045 266.6018 305.3178 313.0257 365.7180 402.2740 423.8471 461.7319 543.6477 572.8680 613.8023 627.4466 641.0782 672.8646 702.5501 726.4375 729.6073 755.4551 779.6024 788.6855 805.4292 854.2607 907.1852 920.2724 966.4798 979.8239 990.2817 1001.9478 1026.8140 1038.5979 1068.6569 1087.4530 1133.3937 1171.1742 1175.7641 1190.8165 1192.2854 1214.7686 1256.3885 1295.3244 1307.6809 1333.0756 1348.5268 1360.5394 1377.5331 1388.2027 1409.9988 1438.7336 1443.8510 1445.6763 1474.7673 1483.9653 1487.6048 1537.4863 1597.2094 1615.3750 2992.9941 2998.8004 3049.6633 3073.1374 3115.9788 3121.8893 3127.3690 3139.5242 3151.2592 3168.7358 3234.7139 3.7770 6.0239 6.8638 3.6417 1.2905 5.6923 5.1826 3.9451 4.6317 3.8269 2.6232 4.4823 4.2917 2.8073 5.8470 3.4241 4.7003 5.0918 6.1146 8.4488 3.9383 5.3193 2.3451 9.8289 1.8881 4.0090 2.0302 2.4175 3.9443 1.2486 1.4407 2.3669 1.9745 1.3903 6.2512 1.3303 2.2371 1.4739 2.3432 1.5903 2.8228 2.4147 1.0666 1.4168 2.0666 2.8005 2.0466 3.0310 2.0000 2.5438 1.5467 5.8893 5.0256 4.7169 1.2316 2.0772 1.1589 2.0895 1.1813 1.5200 1.8667 7.4715 6.1016 5.9936 1.0400 1.0597 1.1028 1.0949 1.0886 1.0981 1.0869 1.0906 1.0958 1.1014 1.0990 0.0014 0.0040 0.0066 0.0069 0.0033 0.0527 0.0909 0.1162 0.1863 0.1603 0.1441 0.2588 0.3382 0.2677 0.6189 0.4301 0.8185 0.9845 1.3573 1.9597 0.9536 1.4189 0.6820 3.0560 0.5922 1.3480 0.7270 0.8860 1.5076 0.5369 0.6986 1.1810 1.0866 0.7864 3.6119 0.7868 1.3897 0.9367 1.5766 1.1080 2.1365 1.9515 0.8688 1.1837 1.7309 2.4348 1.9034 2.9964 2.0150 2.6634 1.6572 6.4230 5.6188 5.3556 1.4426 2.5333 1.4234 2.5729 1.5138 1.9722 2.4338 10.4059 9.1710 9.2148 5.4890 5.6148 6.0432 6.0925 6.2274 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