Gaussian 09 GINC-KIMIK2027 CBGUSER 000270811 EM64L-G09RevD.01 16-Mar-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 259.62629999999984 0 1 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14160.inp" -scrdir="/scratch/" chk=000270811.chk nprocshared=4 mem=7GB #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 000270811 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 3 28 5 6 18 8 9 7 10 8 11 18 12 13 14 20 15 21 16 22 17 23 15 24 25 19 26 19 27 1.7236 1.4002 1.0194 1.4422 1.4384 1.1576 1.387 1.4611 1.4307 1.3962 1.461 1.3977 1.4136 1.4069 1.4068 1.3944 1.087 1.3941 1.0892 1.396 1.0923 1.3954 1.0942 1.4093 1.0903 1.0902 1.3973 1.091 1.3977 1.0904 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 3 2 2 5 3 3 8 3 3 7 6 6 8 5 5 7 5 5 12 6 6 14 7 7 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 19 13 13 19 1 1 16 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 28 5 6 6 8 9 9 7 10 10 8 11 11 7 18 18 12 13 13 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 19 26 26 19 27 27 16 17 17 103.6058 117.2797 115.9478 107.6424 107.8507 122.2561 129.6508 106.9499 130.5734 122.165 107.0897 119.6249 133.2844 108.6308 127.3261 124.0428 119.8128 120.1853 119.9941 117.0202 121.0888 121.8889 118.2228 120.4464 121.3307 120.1499 120.1462 119.7039 120.2206 119.6773 120.1016 121.4552 119.4725 119.0723 121.4933 119.5215 118.9851 118.8008 120.551 120.6476 118.7559 120.6455 120.5981 118.9804 118.9411 122.0785 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 A47 A48 4 4 18 18 8 8 1 1 -1 -2 180.53 estimate D2E/DX2|estimate D2E/DX2 179.8671 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 28 28 2 2 6 6 2 2 5 5 3 3 9 9 3 3 8 8 3 3 10 10 3 3 7 7 6 6 11 11 6 6 8 8 5 5 13 13 5 5 12 12 6 6 20 20 7 7 21 21 9 9 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 27 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 19 19 19 19 5 6 8 9 8 9 7 10 7 10 7 18 7 18 12 13 12 13 8 11 8 11 14 20 14 20 5 18 5 18 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 14 25 14 25 19 26 19 26 19 27 19 27 11 25 11 25 1 17 1 17 1 16 1 16 109.9752 -120.9622 146.5138 -38.6377 13.6223 -171.5291 -146.6402 39.8083 -13.0392 173.4092 -8.7893 171.4087 176.8704 -2.9317 -129.8663 51.1473 43.7606 -135.2258 7.6672 -172.6514 -178.1166 1.5648 172.0917 -8.4229 -0.6173 178.8681 0.6923 -179.4977 -178.9273 0.8827 -1.3818 178.7325 178.1999 -1.6859 -179.1443 0.9089 -0.1559 179.8973 179.0135 -0.7199 0.0289 -179.7045 -0.4513 179.4681 -179.9323 -0.0129 0.3516 -179.5061 -179.7637 0.3786 0.1379 179.8582 -179.915 -0.1948 0.1114 -179.6299 179.8436 0.1023 0.5971 -179.5445 -179.3226 0.5358 -179.9533 0.0055 0.3268 -179.7145 179.8285 -0.1303 -0.4302 179.611 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|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-06 158 168 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8130 LenP2D= 26884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.60D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00427 0.01277 0.01320 0.01507 0.01635 0.01693 0.01748 0.01862 0.01966 0.02032 0.02056 0.02063 0.02079 0.02082 0.02107 0.02117 0.02128 0.02132 0.02136 0.02137 0.02144 0.02150 0.02231 0.03299 0.08058 0.09477 0.15927 0.15986 0.15992 0.15999 0.16000 0.16000 0.16003 0.16027 0.17797 0.19380 0.21989 0.22004 0.22446 0.23518 0.24453 0.24741 0.24870 0.24942 0.25000 0.25017 0.25406 0.27832 0.31594 0.34373 0.34567 0.34590 0.34734 0.34778 0.34789 0.34916 0.35086 0.35168 0.36006 0.36902 0.37779 0.39378 0.41556 0.41839 0.42409 0.42787 0.43338 0.43671 0.44662 0.44868 0.45272 0.45641 0.46096 0.46151 0.46286 0.46456 0.49610 1.19805 RFO step: Lambda=-5.66034517D-06. 1 2 3 0.00254874 0.00000431 0.00000000 0.00001018 0.00000997 0.00000997 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.43950 2.68931 1.88928 2.65910 2.64556 2.26448 2.68409 2.77750 2.70992 2.66198 2.74831 2.67891 2.68446 2.69152 2.69446 2.66339 2.06650 2.66056 2.06916 2.66238 2.06705 2.66356 2.06480 2.69764 2.06974 2.06938 2.66188 2.06607 2.66205 2.06651 1.85342 2.18945 2.13337 1.96015 1.84661 2.16048 2.27609 1.85158 2.28235 2.14923 1.87297 2.07795 2.33226 1.89332 2.20937 2.18010 2.09242 2.12162 2.06874 2.03597 2.11959 2.12749 2.06729 2.10226 2.11363 2.11240 2.09710 2.07366 2.10901 2.09389 2.08011 2.11839 2.08304 2.08174 2.11754 2.08744 2.07820 2.07559 2.10263 2.10496 2.07778 2.10314 2.10222 2.08073 2.07962 2.12283 3.18252 3.13603 1.45845 -1.70757 3.13550 -0.00431 0.01625 -3.12356 -3.13608 0.01385 -0.01600 3.13394 -0.00976 -3.12237 3.12988 0.01728 -2.61291 0.55965 0.53094 -2.57969 0.00911 -3.13682 -3.14002 -0.00277 3.13383 -0.02496 0.00181 3.12620 0.00045 3.11366 -3.13590 -0.02269 0.00252 -3.13760 3.13838 -0.00173 -3.11491 0.03469 -0.00335 -3.13694 3.11618 -0.00479 0.00514 -3.11582 -0.00071 3.13572 -3.12502 0.01141 -0.00152 -3.14068 3.13859 -0.00058 -0.00196 -3.14036 3.13174 -0.00666 -0.00159 -3.13245 3.11954 -0.01132 0.00061 3.13979 -3.13582 0.00336 -3.13816 0.00571 0.00024 -3.13908 3.13991 -0.00395 -0.01240 3.12692 0.00007 0.00116 0.00003 0.00004 0.00011 0.00098 -0.00015 0.00008 -0.00033 0.00001 0.00033 -0.00002 -0.00008 0.00011 0.00002 0.00018 -0.00004 0.00014 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00009 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00012 0.00012 0.00000 -0.00004 -0.00031 0.00035 0.00005 -0.00014 0.00009 -0.00003 0.00007 -0.00004 0.00002 0.00020 -0.00021 0.00016 0.00000 -0.00016 -0.00007 0.00009 -0.00003 -0.00006 0.00008 -0.00001 0.00008 0.00000 -0.00008 0.00006 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 0.00009 -0.00003 -0.00006 0.00006 0.00006 -0.00012 -0.00030 -0.00007 0.00004 0.00006 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00006 0.00000 -0.00005 0.00005 -0.00004 0.00007 0.00004 -0.00002 0.00002 -0.00004 -0.00009 -0.00006 -0.00004 -0.00001 0.00006 0.00005 -0.00001 -0.00002 0.00009 0.00000 0.00006 -0.00003 0.00003 -0.00001 0.00006 0.00002 -0.00002 -0.00001 0.00003 0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00018 0.00045 0.00000 -0.00004 -0.00003 0.00005 -0.00009 -0.00001 -0.00008 -0.00005 0.00006 -0.00006 -0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 0.00001 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 -0.00009 0.00000 -0.00008 0.00001 -0.00022 -0.00011 -0.00011 -0.00001 0.00002 0.00007 -0.00009 0.00001 -0.00005 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00009 -0.00012 0.00009 0.00002 -0.00004 0.00008 -0.00004 -0.00005 0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00008 0.00003 0.00005 -0.00005 0.00002 0.00003 -0.00006 -0.00006 0.00012 -0.00053 -0.00046 0.00148 -0.00120 -0.00216 -0.00265 0.00031 -0.00019 0.00188 0.00206 -0.00049 -0.00031 0.00001 -0.00072 0.00054 -0.00018 0.00109 0.00139 0.00047 0.00077 0.00047 0.00046 0.00030 0.00029 -0.00036 -0.00031 -0.00014 -0.00010 -0.00030 0.00040 -0.00028 0.00042 -0.00025 -0.00018 -0.00027 -0.00020 0.00008 0.00014 -0.00021 -0.00015 -0.00012 -0.00004 0.00018 0.00025 -0.00003 0.00000 -0.00008 -0.00004 0.00009 0.00010 0.00002 0.00003 0.00011 0.00010 0.00005 0.00004 -0.00004 -0.00001 -0.00012 -0.00009 0.00005 0.00004 0.00002 0.00001 -0.00003 0.00004 -0.00002 0.00004 0.00000 -0.00007 -0.00004 -0.00010 -0.00022 0.00256 -0.00014 0.00039 0.00040 0.00109 -0.00066 0.00011 -0.00124 -0.00006 0.00108 -0.00009 -0.00008 0.00029 0.00016 0.00052 -0.00006 0.00045 -0.00008 -0.00020 -0.00008 -0.00021 -0.00004 -0.00011 0.00001 0.00005 0.00013 0.00015 0.00012 0.00018 0.00012 -0.00045 0.00072 -0.00022 -0.00005 -0.00151 0.00157 0.00036 -0.00081 0.00047 -0.00013 0.00030 -0.00016 0.00007 0.00068 -0.00090 0.00065 0.00013 -0.00070 -0.00039 0.00063 -0.00024 -0.00040 0.00050 -0.00009 0.00035 0.00018 -0.00053 0.00020 -0.00002 -0.00018 -0.00010 -0.00006 0.00016 0.00013 -0.00020 0.00008 0.00045 -0.00012 -0.00033 0.00063 -0.00026 -0.00037 0.00045 0.00048 -0.00093 -0.00173 -0.00275 0.00322 0.00579 0.00278 0.00148 0.00042 -0.00088 0.00059 -0.00228 0.00285 -0.00003 -0.00351 0.00208 -0.00211 0.00349 0.00060 -0.00224 -0.00104 -0.00387 -0.00488 -0.00341 -0.00229 -0.00082 0.00308 0.00270 -0.00021 -0.00060 0.00529 -0.00015 0.00352 -0.00193 0.00141 -0.00043 0.00336 0.00151 -0.00138 -0.00077 0.00138 0.00200 0.00151 0.00134 -0.00131 -0.00148 0.00063 0.00019 0.00100 0.00057 -0.00104 -0.00107 0.00082 0.00079 -0.00053 0.00016 -0.00114 -0.00044 0.00040 0.00021 0.00057 0.00038 -0.00001 0.00002 0.00043 0.00046 0.00065 -0.00042 -0.00005 -0.00112 -0.00059 0.00049 -0.00039 0.00068 -0.00005 0.00301 -0.00014 0.00033 0.00035 0.00114 -0.00075 0.00010 -0.00132 -0.00011 0.00115 -0.00015 -0.00009 0.00024 0.00012 0.00050 -0.00009 0.00043 -0.00010 -0.00026 -0.00007 -0.00027 -0.00005 -0.00016 0.00000 0.00004 0.00005 0.00016 0.00004 0.00019 -0.00009 -0.00049 0.00069 -0.00020 -0.00005 -0.00144 0.00149 0.00035 -0.00084 0.00051 -0.00015 0.00032 -0.00016 0.00005 0.00062 -0.00081 0.00053 0.00021 -0.00068 -0.00044 0.00071 -0.00028 -0.00046 0.00055 -0.00010 0.00036 0.00017 -0.00053 0.00019 0.00000 -0.00019 -0.00010 -0.00008 0.00018 0.00016 -0.00025 0.00009 0.00037 -0.00009 -0.00028 0.00058 -0.00024 -0.00034 0.00040 0.00042 -0.00081 -0.00226 -0.00321 0.00470 0.00458 0.00062 -0.00116 0.00072 -0.00106 0.00247 -0.00022 0.00236 -0.00033 -0.00351 0.00137 -0.00156 0.00331 0.00169 -0.00085 -0.00056 -0.00310 -0.00441 -0.00295 -0.00199 -0.00053 0.00273 0.00239 -0.00036 -0.00070 0.00500 0.00026 0.00323 -0.00151 0.00116 -0.00061 0.00309 0.00131 -0.00130 -0.00063 0.00117 0.00185 0.00139 0.00130 -0.00113 -0.00122 0.00060 0.00020 0.00093 0.00053 -0.00095 -0.00096 0.00084 0.00082 -0.00043 0.00026 -0.00109 -0.00040 0.00035 0.00020 0.00045 0.00029 0.00005 0.00007 0.00045 0.00047 0.00063 -0.00039 -0.00007 -0.00108 -0.00059 0.00042 -0.00043 0.00058 3.43945 2.69232 1.88914 2.65943 2.64591 2.26562 2.68335 2.77759 2.70860 2.66187 2.74946 2.67877 2.68437 2.69176 2.69458 2.66389 2.06641 2.66099 2.06906 2.66212 2.06698 2.66329 2.06475 2.69748 2.06974 2.06942 2.66193 2.06623 2.66209 2.06670 1.85332 2.18896 2.13405 1.95995 1.84657 2.15905 2.27757 1.85193 2.28150 2.14974 1.87282 2.07827 2.33209 1.89337 2.20999 2.17929 2.09295 2.12183 2.06807 2.03553 2.12030 2.12722 2.06684 2.10282 2.11353 2.11276 2.09726 2.07314 2.10920 2.09389 2.07992 2.11829 2.08296 2.08191 2.11769 2.08719 2.07829 2.07596 2.10254 2.10468 2.07835 2.10290 2.10188 2.08112 2.08004 2.12202 3.18026 3.13281 1.46315 -1.70299 3.13613 -0.00547 0.01697 -3.12462 -3.13361 0.01364 -0.01364 3.13360 -0.01327 -3.12100 3.12832 0.02059 -2.61122 0.55880 0.53038 -2.58279 0.00470 -3.13977 3.14117 -0.00330 3.13655 -0.02258 0.00145 3.12551 0.00544 3.11391 -3.13267 -0.02420 0.00368 -3.13821 3.14147 -0.00042 -3.11621 0.03406 -0.00218 -3.13509 3.11757 -0.00349 0.00401 -3.11705 -0.00011 3.13592 -3.12409 0.01194 -0.00246 3.14154 3.13943 0.00024 -0.00239 -3.14009 3.13064 -0.00706 -0.00123 -3.13226 3.11999 -0.01103 0.00066 3.13985 -3.13537 0.00383 -3.13753 0.00532 0.00017 -3.14016 3.13932 -0.00353 -0.01284 3.12750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001156 0.000150 0.009707 0.002549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.495992e-06 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 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 3 28 5 6 18 8 9 7 10 8 11 18 12 13 14 20 15 21 16 22 17 23 15 24 25 19 26 19 27 1.8201 1.4231 0.9998 1.4071 1.4 1.1983 1.4204 1.4698 1.434 1.4087 1.4543 1.4176 1.4206 1.4243 1.4258 1.4094 1.0935 1.4079 1.095 1.4089 1.0938 1.4095 1.0926 1.4275 1.0953 1.0951 1.4086 1.0933 1.4087 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 2 2 5 3 3 8 3 3 7 6 6 8 5 5 7 5 5 12 6 6 14 7 7 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 19 13 13 19 1 1 16 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 28 5 6 6 8 9 9 7 10 10 8 11 11 7 18 18 12 13 13 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 19 26 26 19 27 27 16 17 17 106.1929 125.4463 122.2328 112.3082 105.8032 123.7866 130.4101 106.0877 130.7688 123.1418 107.3132 119.0576 133.6286 108.4794 126.5875 124.9107 119.887 121.5596 118.5302 116.6522 121.4438 121.8964 118.447 120.4508 121.1021 121.0315 120.1548 118.8122 120.8373 119.971 119.1812 121.375 119.3497 119.2746 121.326 119.6016 119.0723 118.9225 120.4719 120.6053 119.048 120.501 120.4481 119.2169 119.1537 121.6293 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A47 4 18 8 1 -1 182.3452 -DE/DX|=|-0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 28 28 2 2 6 6 2 2 5 5 3 3 9 9 3 3 8 8 3 3 10 10 3 3 7 7 6 6 11 11 6 6 8 8 5 5 13 13 5 5 12 12 6 6 20 20 7 7 21 21 9 9 22 22 9 9 23 23 10 10 24 24 12 12 26 26 13 13 27 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 19 19 19 5 6 8 9 8 9 7 10 7 10 7 18 7 18 12 13 12 13 8 11 8 11 14 20 14 20 5 18 5 18 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 14 25 14 25 19 26 19 26 19 27 19 27 11 25 11 25 1 17 1 17 1 16 1 83.5629 -97.8368 179.6511 -0.2468 0.9308 -178.967 -179.6843 0.7938 -0.9168 179.5613 -0.5593 -178.8984 179.3292 0.99 -149.7085 32.0656 30.4206 -147.8053 0.5222 -179.7265 180.0898 -0.1589 179.5552 -1.4303 0.1037 179.1183 0.0256 178.3994 -179.674 -1.3003 0.1442 -179.7712 179.8162 -0.0992 -178.4712 1.9875 -0.1918 -179.7332 178.5439 -0.2743 0.2947 -178.5235 -0.0404 179.6635 -179.0502 0.6537 -0.0871 180.0521 179.8277 -0.0331 -0.1121 -179.9292 179.4352 -0.3818 -0.091 -179.4762 178.7365 -0.6488 0.035 179.8966 -179.6691 0.1924 -179.8031 0.3269 0.0137 -179.8563 179.9037 -0.2263 -0.7107 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.62629999999984 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.714415 0.000000 6.849511 1.400205 0.000000 7.200331 5.959929 4.806986 0.000000 5.960465 2.427304 1.442245 3.589263 0.000000 8.162904 2.406682 1.438409 4.821474 2.325204 0.000000 8.222367 3.525379 2.305601 3.595200 2.313680 1.430687 0.000000 6.920413 3.511183 2.286991 2.571153 1.387026 2.325913 1.460995 0.000000 4.499435 2.979048 2.542508 3.993436 1.461134 3.717704 3.749014 2.577822 0.000000 9.400146 3.068404 2.575012 6.055523 3.695663 1.396157 2.474440 3.663773 5.035692 0.000000 9.529613 4.772798 3.625137 4.009241 3.691883 2.444847 1.397674 2.624512 5.099802 2.865220 0.000000 3.987206 4.281358 3.670586 3.732794 2.481588 4.752111 4.515363 3.166012 1.406894 6.109441 5.754700 0.000000 3.986142 2.894690 3.120655 5.176599 2.486155 4.382428 4.700221 3.713095 1.406786 5.543239 6.065104 2.436645 0.000000 10.537237 4.420938 3.770617 6.270905 4.648074 2.379563 2.791464 4.221765 6.077123 1.394358 2.445894 7.045304 6.710419 0.000000 10.594253 5.110890 4.173184 5.402975 4.646356 2.764378 2.395830 3.821905 6.103204 2.445643 1.394124 6.895976 6.929480 1.409285 0.000000 2.693890 5.217322 4.865166 4.763693 3.762884 6.050950 5.885756 4.522848 2.429240 7.384049 7.131543 1.396029 2.811360 8.383050 8.274138 0.000000 2.693669 4.151969 4.463692 5.965640 3.765790 5.764002 6.028722 4.922113 2.429425 6.921148 7.384478 2.812461 1.395356 8.102327 8.301603 2.445529 0.000000 6.953249 4.840044 3.662765 1.157592 2.509941 3.686369 2.538708 1.413590 3.177038 4.958551 3.214342 3.241012 4.388746 5.295606 4.585832 4.472203 5.364595 0.000000 1.723575 5.141464 5.161374 5.770498 4.236897 6.451403 6.504378 5.225332 2.775862 7.710254 7.823066 2.404373 2.403565 8.824141 8.872783 1.397332 1.397714 5.376062 0.000000 9.569428 2.930747 2.901328 6.980245 4.231940 2.167531 3.461383 4.489571 5.415543 1.087020 3.952208 6.567639 5.711967 2.174225 3.439177 7.752629 7.039998 5.851665 7.934297 0.000000 9.803756 5.673729 4.464875 3.545782 4.236359 3.438304 2.163920 2.954048 5.531028 3.954353 1.089160 5.987128 6.591182 3.437674 2.170010 7.335137 7.836787 3.039484 8.137754 5.041350 0.000000 4.850845 4.796591 3.901406 3.126585 2.701359 4.764142 4.293877 2.959462 2.171667 6.120512 5.388969 1.092336 3.427445 6.903332 6.595076 2.157165 3.904795 2.767375 3.396734 6.699375 5.491391 0.000000 4.855776 2.300531 2.922068 5.706698 2.701362 4.077230 4.624038 3.922224 2.168111 5.064493 5.954159 3.426042 1.094234 6.273527 6.647911 3.905555 2.162383 4.811907 3.400589 5.111847 6.598501 4.328624 0.000000 11.513366 5.175000 4.699543 7.332491 5.683127 3.374706 3.881312 5.310580 7.089886 2.151504 3.420759 8.090673 7.644632 1.090305 2.160581 9.415029 9.032979 6.376860 9.810927 2.505176 4.322621 7.964114 7.129504 0.000000 11.605616 6.189289 5.261675 6.002705 5.681208 3.854294 3.387208 4.751386 7.129715 3.419982 2.151756 7.862068 7.981120 2.159572 1.090229 9.244919 9.346049 5.328278 9.888361 4.325192 2.497747 7.491820 7.702956 2.467401 0.000000 2.846058 6.232132 5.779814 5.043462 4.644550 6.908404 6.623902 5.232832 3.421913 8.254350 7.791750 2.165057 3.902289 9.191019 8.989155 1.090980 3.431303 4.962336 2.167252 8.668061 7.888092 2.491871 4.996498 10.236255 9.917066 0.000000 2.844459 4.602750 5.175417 6.945890 4.648795 6.460125 6.847758 5.835549 3.421983 7.511801 8.198132 3.902794 2.164969 8.734730 9.034133 3.430361 1.090403 6.336500 2.166594 7.516352 8.699842 4.995126 2.499973 9.608435 10.083640 4.326671 0.000000 6.662386 1.019396 1.916061 6.537967 2.964334 3.020475 4.182242 4.130070 3.295750 3.553543 5.425082 4.433327 3.193048 4.938927 5.714165 5.264070 4.269447 5.433614 5.173983 3.240481 6.335553 4.946298 2.763389 5.622565 6.787634 6.230310 4.695630 0.000000 0.8858780 0.1729563 0.1478940 -9.97397 -9.95647 -9.94960 -9.94587 -9.94069 -9.93245 -9.92900 -9.92853 -9.92812 -9.92703 -9.92206 -9.91702 -9.91700 -9.91348 -9.19716 -7.02241 -7.00917 -7.00840 -1.05135 -0.88216 -0.85208 -0.84295 -0.79731 -0.78229 -0.74232 -0.71089 -0.70751 -0.68650 -0.66561 -0.60157 -0.58963 -0.58275 -0.56169 -0.54617 -0.51608 -0.49396 -0.48619 -0.46549 -0.44646 -0.44316 -0.42748 -0.41817 -0.40682 -0.40567 -0.40065 -0.39206 -0.38084 -0.37202 -0.34870 -0.34014 -0.33829 -0.33407 -0.32465 -0.31671 -0.30384 -0.30144 -0.29839 -0.28800 -0.27964 -0.26308 -0.25328 -0.24148 -0.21911 -0.20611 -0.09341 -0.06029 -0.04936 -0.04452 -0.03539 -0.00912 0.00210 0.01508 0.05101 0.07183 0.07472 0.08916 0.10067 0.10459 0.12069 0.12432 0.12833 0.13549 0.14073 0.15171 0.15674 0.16447 0.17503 0.18194 0.18714 0.19260 0.21452 0.21879 0.22436 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0.19716 0.18997 1.17437 0.81395 0.75385 0.55271 0.93129 0.81483 0.87764 0.04317 0.22854 0.18063 1.17438 0.81414 0.75559 0.52193 0.93258 0.91596 0.77040 0.08948 0.01004 0.23449 1.17438 0.81413 0.75473 0.51610 0.94000 0.91058 0.77131 0.12251 0.00443 0.22842 1.17435 0.81404 0.75202 0.51369 0.93126 0.82527 0.87624 0.04144 0.17292 0.11289 1.17434 0.81404 0.75108 0.51828 0.92863 0.82599 0.87903 0.02386 0.18122 0.12435 1.17449 0.81348 0.78049 0.26712 0.81443 0.95221 0.81565 0.25281 0.17197 0.20406 1.17439 0.81396 0.75608 0.61342 0.79662 0.87538 0.92228 -0.06096 0.17486 0.08969 0.51604 0.22746 0.51576 0.22528 0.51417 0.22105 0.51113 0.19831 0.51741 0.24923 0.51760 0.24889 0.51246 0.22516 0.51340 0.22706 0.46868 0.15141 -1.4407 5.2122 0.0197 5.4077 -109.6864 -118.2286 -116.0884 0.3524 -0.7495 0.0708 4.9814 -3.5608 -1.4206 0.3524 -0.7495 0.0708 -229.7334 91.2094 18.3981 -51.4367 -7.6242 6.8503 -14.0435 -3.5551 19.5062 8.2084 -7264.7772 -1441.5705 -363.6107 -43.1292 -37.5734 -21.8891 -257.7293 -5.7931 -187.3107 -1377.5267 -1304.5115 -300.4896 14.2465 -0.4669 0.6944 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 0 259.62629999999984 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903794 0.000000 7.013334 1.423123 0.000000 7.390738 6.144133 4.829520 0.000000 6.113882 2.515549 1.407133 3.662989 0.000000 8.327577 2.471932 1.399968 4.868998 2.331408 0.000000 8.393372 3.633195 2.264728 3.634829 2.332818 1.434029 0.000000 7.100145 3.638871 2.255226 2.618314 1.420361 2.326555 1.454342 0.000000 4.644479 3.050447 2.537821 4.085827 1.469787 3.732086 3.778163 2.623801 0.000000 9.564172 3.081956 2.553389 6.120867 3.708855 1.408659 2.499909 3.680753 5.051937 0.000000 9.725903 4.890363 3.602957 4.056727 3.733902 2.457805 1.417619 2.640043 5.154416 2.893302 0.000000 4.102782 4.376356 3.762993 3.691303 2.505023 4.799003 4.526007 3.162724 1.424293 6.169627 5.777267 0.000000 4.103774 2.965133 3.070338 5.379657 2.527254 4.416523 4.793240 3.835258 1.425845 5.564552 6.195505 2.449811 0.000000 10.725478 4.471663 3.756912 6.342180 4.681411 2.398315 2.825500 4.248578 6.117069 1.409406 2.471822 7.105115 6.781960 0.000000 10.796839 5.206707 4.159733 5.464295 4.691265 2.784809 2.427614 3.847821 6.159062 2.473718 1.407909 6.940344 7.046665 1.427530 0.000000 2.792819 5.322795 4.965143 4.752976 3.803751 6.112546 5.918320 4.549867 2.466257 7.456759 7.176700 1.408873 2.831964 8.458819 8.338297 0.000000 2.792008 4.233223 4.460294 6.162078 3.817863 5.815549 6.125888 5.042366 2.465783 6.962087 7.518996 2.828936 1.409495 8.188104 8.427497 2.459639 0.000000 7.114676 4.976173 3.639562 1.198312 2.537855 3.698363 2.549079 1.420556 3.220011 4.991119 3.248517 3.179703 4.531771 5.342315 4.632132 4.449249 5.501428 0.000000 1.820104 5.243992 5.224821 5.882536 4.293811 6.518624 6.579637 5.311223 2.824378 7.777749 7.923979 2.426656 2.428835 8.915245 8.978427 1.408608 1.408697 5.449289 0.000000 9.719239 2.890134 2.896215 7.049456 4.239963 2.187997 3.491026 4.510196 5.421236 1.093545 3.986735 6.640917 5.691265 2.193402 3.473552 7.835153 7.044488 5.885189 7.989468 0.000000 10.010840 5.810508 4.451289 3.591794 4.290351 3.457239 2.186755 2.977995 5.600900 3.988247 1.094952 6.001571 6.752803 3.468085 2.184901 7.374363 8.000404 3.083933 8.251484 5.081670 0.000000 4.953074 4.900967 4.042058 2.926937 2.726283 4.825818 4.280120 2.902437 2.188679 6.205325 5.373740 1.093836 3.446924 6.969512 6.619792 2.160281 3.922682 2.585555 3.413503 6.814383 5.444994 0.000000 4.955835 2.373756 2.814561 5.972829 2.757973 4.123412 4.763566 4.090577 2.187119 5.086880 6.140012 3.444236 1.092647 6.368993 6.811601 3.924405 2.163876 5.012980 3.416542 5.063088 6.824574 4.358327 0.000000 11.700931 5.208709 4.692456 7.409726 5.717926 3.398082 3.920480 5.342239 7.129693 2.167772 3.452628 8.156810 7.708928 1.095260 2.183242 9.496200 9.112756 6.429831 9.901699 2.524207 4.359243 8.042001 7.212288 0.000000 11.816467 6.290808 5.253645 6.066156 5.732959 3.879616 3.423417 4.782880 7.193712 3.452818 2.168994 7.905895 8.114683 2.180876 1.095069 9.309089 9.488007 5.382438 10.002290 4.364741 2.514491 7.508451 7.889075 2.495219 0.000000 2.926208 6.339757 5.904257 4.948585 4.681308 6.971703 6.635895 5.230423 3.457498 8.334962 7.806719 2.177736 3.925266 9.262425 9.032295 1.093317 3.448640 4.884215 2.178915 8.771212 7.883689 2.490535 5.017672 10.316549 9.954453 0.000000 2.922056 4.672708 5.146111 7.186807 4.703265 6.509914 6.962374 5.976266 3.458164 7.544223 8.358004 3.922417 2.178801 8.824792 9.179357 3.447731 1.093551 6.507861 2.177518 7.496763 8.897981 5.016135 2.497328 9.689170 10.250383 4.347967 0.000000 6.879432 0.999766 1.954064 6.451014 2.886058 2.937678 4.049412 4.013390 3.272627 3.480366 5.284678 4.422875 3.264997 4.839845 5.588105 5.311688 4.388902 5.307007 5.277291 3.235005 6.189466 4.903678 2.882987 5.538500 6.657110 6.269628 4.853035 0.000000 0.8608580 0.1682145 0.1425471 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 48011 LenC2= 8102 LenP2D= 26724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 204 204 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1220.32844231167 -1220.30902279002 0.019419521648 -1220.49640308401 -0.187380293986 -1220.55015030894 -0.053747224936 -1220.61329984216 -0.063149533217 -1220.62074372091 -0.007443878748 -1220.62173588768 -0.000992166773 -1220.62188151830 -0.000145630613 -1220.62190408527 -0.000022566970 -1220.62192960934 -0.000025524075 -1220.62192943804 0.000000171298 -1220.62192977140 -0.000000333354 -1220.62192994711 -0.000000175709 -1220.62193003045 -0.000000083345 -1220.62193003258 -0.000000002132 -1220.62193003272 -0.000000000136 -1220.62193003272 -0.000000000002 -1220.62193003272 -0.000000000001 -1220.62193003 18 1.216426623801e+03 -5.588709910206e+03 1.788987178421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66804629e-01 2.05063423e+00 7.73825181e-03 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045856287 0.000580870 0.001454092 0.016259507 0.048110770 -0.002866312 -0.018060870 -0.044860348 0.009024236 0.020975509 -0.084783389 -0.019021197 -0.001217519 0.012056617 -0.010004791 0.009810124 -0.005639623 -0.014493291 0.010405667 0.010033179 0.000749438 -0.012200864 -0.002680480 -0.000789076 -0.011372701 0.001616090 -0.001128980 0.011023920 0.009283477 0.001156664 0.001957348 -0.010487002 -0.002192171 -0.002128100 -0.006020113 -0.005814045 -0.002851146 0.007617888 0.008929065 -0.012162960 0.002109594 0.002588967 -0.012033285 -0.002923671 -0.000345123 0.000579814 -0.005284507 -0.006239035 0.000427671 0.003926802 0.005502831 -0.016682685 0.077167209 0.018664534 -0.021706343 -0.000041044 -0.000718854 -0.000410990 0.004766019 0.000772602 -0.000819614 -0.003914701 -0.000734592 -0.000411680 -0.000323598 -0.001110035 0.001397974 -0.001519469 -0.000320799 -0.002730793 0.001918425 0.000712139 -0.003107026 -0.001483053 -0.000257728 0.001519852 -0.000551132 -0.001080815 0.001716633 0.000831691 0.001532151 -0.004033729 -0.009506500 0.016030126 0.084783389 0.017132790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1220.64189214340 -1220.64222527046 -0.000333127064 -1220.64220342362 0.000021846842 -1220.64223113328 -0.000027709662 -1220.64227188149 -0.000040748207 -1220.64226670693 0.000005174557 -1220.64227253378 -0.000005826851 -1220.64227254868 -0.000000014895 -1220.64227265108 -0.000000102406 -1220.64227265682 -0.000000005738 -1220.64227265727 -0.000000000447 -1220.64227265735 -0.000000000084 -1220.64227265739 -0.000000000040 -1220.64227266 13 1.215579136737e+03 -5.554242055889e+03 1.772098524009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97465 1.01030 1.08919 0.92794 1.78172 1.80281 1.80294 0.22889 0.22755 0.22747 0.65634 0.92139 0.92389 0.55792 0.97202 0.97074 1.13251 0.85919 0.96582 0.93843 1.34390 0.91282 1.12500 0.48134 0.22692 0.37921 1.15925 0.83092 0.83149 0.72784 0.98311 0.86724 1.17842 0.15395 0.13302 0.38298 1.16043 0.82963 0.94876 0.78025 0.81296 1.02959 0.86387 0.21131 0.17221 0.23560 1.17434 0.81380 0.75733 0.39019 0.91645 0.82660 0.83014 -0.11519 0.02486 0.20110 1.17430 0.81386 0.76059 0.31414 0.83023 0.92436 0.85103 -0.04613 -0.03364 0.17452 1.17430 0.81381 0.74968 0.46474 0.91813 0.88686 0.82021 -0.10540 -0.08042 0.18864 1.17414 0.81399 0.73431 0.42966 0.90333 0.87363 0.89690 -0.14368 -0.00776 0.22502 1.17430 0.81389 0.74957 0.44729 0.88760 0.86236 0.87075 -0.11664 0.06158 -0.08417 1.17432 0.81413 0.74683 0.53888 0.90133 0.92938 0.80306 0.03711 0.18211 0.24014 1.17436 0.81404 0.75015 0.56788 0.90459 0.93311 0.77909 0.04042 0.19036 0.22909 1.17439 0.81396 0.75410 0.57520 0.92014 0.83173 0.85752 0.06312 0.18695 0.19013 1.17438 0.81399 0.75295 0.55975 0.92163 0.83324 0.85566 0.05313 0.21913 0.18377 1.17442 0.81416 0.75528 0.53778 0.92683 0.90070 0.77175 0.07950 0.02163 0.22641 1.17441 0.81415 0.75397 0.52988 0.93480 0.89439 0.77592 0.12229 0.01506 0.22621 1.17437 0.81407 0.75290 0.52893 0.92313 0.83778 0.85828 0.03696 0.15785 0.13418 1.17437 0.81407 0.75193 0.53347 0.92005 0.83831 0.86052 0.02140 0.16675 0.14135 1.17455 0.81355 0.78227 0.31126 0.79885 0.93407 0.80722 0.26413 0.15830 0.20730 1.17452 0.81397 0.75160 0.65412 0.75305 0.87893 0.89658 -0.04442 0.13685 0.09977 0.51219 0.23054 0.51278 0.23237 0.51236 0.22364 0.51184 0.20165 0.51498 0.25469 0.51502 0.25430 0.51056 0.22665 0.51119 0.22949 0.47606 0.14664 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 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.043622 -0.365146 -0.248212 -0.044590 0.180388 0.236727 0.169436 0.100465 0.333463 -0.367299 -0.383083 -0.367236 -0.367628 -0.208473 -0.241080 -0.218448 -0.222219 -0.251486 -0.114980 0.257270 0.254848 0.263994 0.286505 0.230329 0.230679 0.262791 0.259313 0.377295 0.00000 -7.48335844e-01 2.13690878e+00 -4.52371569e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9021 5.4315 -0.1150 5.7560 -112.8369 -119.7595 -117.2637 -0.7760 -0.3784 -1.8581 3.7831 -3.1395 -0.6437 -0.7760 -0.3784 -1.8581 -254.8274 84.1532 19.4247 -50.4532 -7.9728 5.5076 -19.4905 1.4621 18.1033 7.7559 -7625.0861 -1509.4484 -382.0842 -56.7329 -21.0182 -36.8160 -325.7108 -3.2690 -233.9458 -1421.0723 -1355.9360 -311.8567 21.6463 -0.7781 -4.5157 0 -1220.6422727 4.775E-9 2.822E-4 2.8126674,-2.3341124,-0.478555,-0.5769305,-0.2813244,-1.3814397 C01 [X(C15H9Cl1N2O1)] -0.7483358 2.1369088 -0.0452372 @ 0.000070208 0.000009743 -0.000013791 0.000508262 0.000977401 0.000325166 -0.000358007 -0.000874030 -0.000076640 0.000346359 -0.000882279 -0.000295675 -0.000126302 -0.000417666 0.000009626 -0.000151698 -0.000483829 -0.000449962 -0.000407380 0.000362954 0.000310238 0.000638085 0.000241807 -0.000325093 -0.000194208 0.000058391 0.000176496 0.000299347 0.000239638 0.000071892 0.000205797 -0.000250401 0.000066805 0.000145976 0.000038312 -0.000020464 0.000112822 0.000050415 -0.000050635 -0.000188596 -0.000173119 -0.000045393 -0.000073216 0.000222179 0.000033201 -0.000134238 -0.000000987 0.000024404 -0.000149544 -0.000057993 -0.000096408 -0.000624381 0.000858320 0.000388647 0.000119138 -0.000012434 0.000029214 -0.000059958 -0.000038081 -0.000005767 -0.000042261 0.000048804 0.000000784 0.000055443 0.000039451 -0.000015540 0.000005301 0.000004843 -0.000020545 0.000006854 0.000005332 0.000014051 -0.000006245 -0.000014253 -0.000014679 0.000021435 -0.000000720 -0.000012717 0.000025004 0.000006137 0.000011973 -0.000043998 0.000042066 -0.000019185 259.62629999999984 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270811 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.62629999999984 0 1 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14766.inp" -scrdir="/scratch/" chk=000270811-Freq.chk nprocshared=4 mem=7GB #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 000270811 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000982 0.000281 0.012094 0.003730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.327949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.9221114481 216 504 216 69 69 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 28 28 28 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 0 259.62629999999984 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903793 0.000000 7.013335 1.423123 0.000000 7.390738 6.144133 4.829520 0.000000 6.113883 2.515548 1.407132 3.662989 0.000000 8.327577 2.471932 1.399968 4.868998 2.331408 0.000000 8.393373 3.633195 2.264728 3.634830 2.332818 1.434029 0.000000 7.100145 3.638871 2.255226 2.618314 1.420362 2.326555 1.454343 0.000000 4.644480 3.050446 2.537822 4.085827 1.469787 3.732086 3.778163 2.623800 0.000000 9.564171 3.081956 2.553388 6.120866 3.708855 1.408658 2.499909 3.680753 5.051936 0.000000 9.725904 4.890363 3.602957 4.056727 3.733902 2.457806 1.417619 2.640043 5.154416 2.893303 0.000000 4.102782 4.376356 3.762993 3.691303 2.505023 4.799003 4.526008 3.162724 1.424293 6.169627 5.777268 0.000000 4.103774 2.965133 3.070339 5.379656 2.527254 4.416523 4.793240 3.835258 1.425845 5.564552 6.195505 2.449811 0.000000 10.725479 4.471663 3.756912 6.342180 4.681411 2.398315 2.825500 4.248578 6.117069 1.409406 2.471823 7.105115 6.781961 0.000000 10.796839 5.206708 4.159733 5.464295 4.691265 2.784809 2.427614 3.847821 6.159062 2.473718 1.407909 6.940344 7.046665 1.427530 0.000000 2.792819 5.322794 4.965144 4.752976 3.803751 6.112546 5.918320 4.549867 2.466257 7.456758 7.176700 1.408873 2.831963 8.458820 8.338297 0.000000 2.792009 4.233222 4.460294 6.162077 3.817862 5.815548 6.125888 5.042366 2.465783 6.962087 7.518996 2.828936 1.409495 8.188104 8.427497 2.459639 0.000000 7.114677 4.976173 3.639562 1.198312 2.537856 3.698363 2.549079 1.420556 3.220010 4.991119 3.248517 3.179703 4.531771 5.342316 4.632132 4.449249 5.501428 0.000000 1.820105 5.243991 5.224821 5.882536 4.293810 6.518624 6.579637 5.311223 2.824378 7.777748 7.923979 2.426656 2.428834 8.915245 8.978427 1.408608 1.408697 5.449289 0.000000 9.719239 2.890135 2.896214 7.049456 4.239963 2.187996 3.491026 4.510196 5.421236 1.093545 3.986735 6.640917 5.691266 2.193402 3.473552 7.835153 7.044487 5.885189 7.989467 0.000000 10.010840 5.810509 4.451289 3.591794 4.290351 3.457239 2.186755 2.977995 5.600900 3.988247 1.094952 6.001571 6.752804 3.468085 2.184901 7.374363 8.000404 3.083933 8.251484 5.081670 0.000000 4.953074 4.900967 4.042058 2.926937 2.726284 4.825817 4.280120 2.902437 2.188678 6.205324 5.373740 1.093836 3.446923 6.969512 6.619792 2.160281 3.922681 2.585555 3.413503 6.814382 5.444994 0.000000 4.955836 2.373755 2.814562 5.972829 2.757973 4.123411 4.763567 4.090578 2.187120 5.086879 6.140012 3.444236 1.092647 6.368993 6.811601 3.924405 2.163876 5.012980 3.416542 5.063088 6.824574 4.358327 0.000000 11.700931 5.208709 4.692456 7.409726 5.717927 3.398082 3.920480 5.342240 7.129694 2.167773 3.452628 8.156810 7.708929 1.095259 2.183241 9.496200 9.112756 6.429831 9.901699 2.524207 4.359243 8.042001 7.212288 0.000000 11.816468 6.290808 5.253645 6.066157 5.732960 3.879616 3.423417 4.782880 7.193712 3.452818 2.168994 7.905895 8.114684 2.180876 1.095069 9.309089 9.488007 5.382439 10.002290 4.364741 2.514492 7.508451 7.889075 2.495218 0.000000 2.926208 6.339757 5.904257 4.948585 4.681308 6.971703 6.635896 5.230422 3.457498 8.334961 7.806719 2.177736 3.925265 9.262425 9.032295 1.093318 3.448641 4.884215 2.178915 8.771212 7.883689 2.490535 5.017672 10.316549 9.954454 0.000000 2.922056 4.672707 5.146111 7.186806 4.703264 6.509913 6.962374 5.976266 3.458164 7.544223 8.358004 3.922416 2.178800 8.824792 9.179357 3.447731 1.093551 6.507860 2.177517 7.496762 8.897981 5.016134 2.497328 9.689170 10.250383 4.347967 0.000000 6.879432 0.999766 1.954064 6.451014 2.886058 2.937679 4.049412 4.013391 3.272627 3.480367 5.284679 4.422875 3.264998 4.839846 5.588106 5.311688 4.388901 5.307008 5.277291 3.235005 6.189466 4.903678 2.882987 5.538500 6.657110 6.269629 4.853035 0.000000 C15H9ClN2O 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 0 259.62629999999984 AuxInfo=1/0/N:15,14,11,10,12,13,16,17,18,9,19,7,8,6,5,1,4,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28ClONN1C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3HHHHHHHHH/rB:;s2;;s3;s3;s6;s5s7;s5;s6;s7;s9;s9;s10;s11s14;s12;s13;s4s8;s1s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8608580 0.1682145 0.1425471 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= 9316 NPrTT= 48011 LenC2= 8102 LenP2D= 26724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1220.35644373228 -1220.30279469299 0.053649039291 -1220.51571826013 -0.212923567144 -1220.55612226297 -0.040404002836 -1220.62952315079 -0.073400887817 -1220.64038134409 -0.010858193302 -1220.64203295330 -0.001651609213 -1220.64216308297 -0.000130129666 -1220.64218804968 -0.000024966716 -1220.64227488298 -0.000086833298 -1220.64227436800 0.000000514980 -1220.64227510416 -0.000000736160 -1220.64227520385 -0.000000099687 -1220.64227532923 -0.000000125386 -1220.64227533293 -0.000000003692 -1220.64227533326 -0.000000000337 -1220.64227533327 -0.000000000010 -1220.64227533324 0.000000000028 -1220.64227533 18 1.215579225883e+03 -5.554242223154e+03 1.772098610490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752375. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.17D-14 1.15D-09 XBig12= 9.57D+02 1.83D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.17D-14 1.15D-09 XBig12= 2.47D+02 3.54D+00. 84 vectors produced by pass 2 Test12= 1.17D-14 1.15D-09 XBig12= 2.56D+00 1.46D-01. 84 vectors produced by pass 3 Test12= 1.17D-14 1.15D-09 XBig12= 3.14D-03 4.65D-03. 77 vectors produced by pass 4 Test12= 1.17D-14 1.15D-09 XBig12= 1.23D-06 9.49D-05. 22 vectors produced by pass 5 Test12= 1.17D-14 1.15D-09 XBig12= 1.07D-10 8.90D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.15D-09 XBig12= 9.73D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.307 0.917 197.575 1.055 5.378 81.433 627.401 -6.195 470.366 3.058 19.520 133.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1945.700S 2018-03-16T14:05:09.000+01:00 -100.71366 -18.85956 -14.12492 -14.01394 -9.98629 -9.98273 -9.96602 -9.95211 -9.95141 -9.95099 -9.93688 -9.93583 -9.93491 -9.93457 -9.93442 -9.92743 -9.92221 -9.92210 -9.91782 -9.19267 -7.01842 -7.00479 -7.00427 -1.05372 -0.90104 -0.83521 -0.82542 -0.79035 -0.77678 -0.74359 -0.71409 -0.70649 -0.68609 -0.66824 -0.61241 -0.59697 -0.58341 -0.56531 -0.55028 -0.51999 -0.49389 -0.49030 -0.46482 -0.45117 -0.44094 -0.42734 -0.41950 -0.40877 -0.40675 -0.40197 -0.39201 -0.38290 -0.36590 -0.35000 -0.34010 -0.33884 -0.32984 -0.32595 -0.31819 -0.30763 -0.30086 -0.29664 -0.29307 -0.27830 -0.26308 -0.25427 -0.24907 -0.21857 -0.20356 -0.09816 -0.06517 -0.04847 -0.04038 -0.03856 -0.02638 -0.02271 -0.01524 0.03142 0.05988 0.07705 0.08501 0.09671 0.10151 0.11311 0.12042 0.12363 0.13197 0.13966 0.14361 0.15038 0.15938 0.17394 0.17463 0.19096 0.20021 0.21018 0.21220 0.21929 0.23786 0.24325 0.25309 0.25816 0.26348 0.27185 0.28215 0.28489 0.29238 0.29960 0.30715 0.31968 0.32561 0.33204 0.33287 0.33969 0.34578 0.35011 0.35436 0.35942 0.36772 0.36983 0.37528 0.37859 0.38026 0.38631 0.39787 0.40241 0.40801 0.41706 0.42547 0.43127 0.43176 0.43757 0.45613 0.47200 0.47715 0.48364 0.49163 0.50107 0.52178 0.54529 0.54854 0.55968 0.56754 0.58482 0.59676 0.60051 0.60738 0.61233 0.61869 0.63136 0.63829 0.65785 0.67012 0.68223 0.69251 0.70004 0.72984 0.74875 0.77320 0.78699 0.78948 0.79850 0.83266 0.83783 0.85338 0.90020 0.91050 0.92344 0.92658 0.96136 0.96492 0.97372 0.97504 0.99754 1.02341 1.03504 1.06526 1.08031 1.09888 1.13140 1.13572 1.16672 1.18939 1.20014 1.21585 1.22844 1.28950 1.32158 1.38334 1.43462 1.44489 1.47331 1.64020 5.86476 5.89623 5.89978 8.79851 22.23182 22.39393 22.47109 22.53579 22.54588 22.56249 22.57644 22.60800 22.64991 22.66119 22.67869 22.68972 22.73654 22.75813 22.78051 31.46397 31.50531 41.42693 217.70044 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 Cl O N N C C C C C C C C C C C C C C C H H H H H H H H H -0.043609 -0.365145 -0.248242 -0.044624 0.180353 0.236970 0.169365 0.100450 0.333486 -0.367438 -0.383125 -0.367268 -0.367565 -0.208462 -0.241082 -0.218462 -0.222259 -0.251429 -0.114965 0.257313 0.254874 0.263998 0.286488 0.230315 0.230678 0.262782 0.259313 0.377289 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 17 18 19 Cl O N N C C C C C C C C C C C C C C C -0.043609 0.012145 -0.248242 -0.044624 0.180353 0.236970 0.169365 0.100450 0.333486 -0.110125 -0.128251 -0.103270 -0.081077 0.021853 -0.010404 0.044320 0.037054 -0.251429 -0.114965 0.00000 -7.40300165e-01 -1.97197187e+00 8.31626469e-01 3.49306719e+02 9.16858734e-01 1.97575437e+02 1.05461647e+00 5.37759547e+00 8.14330043e+01 -8.7129 -4.1607 -1.0752 -0.0005 0.0010 0.0012 37.7999 53.1101 63.5300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7945 53.1079 63.5287 105.9533 116.8805 123.5442 132.4697 207.2656 222.6359 251.0870 253.5482 273.7944 278.5502 327.3652 357.9547 408.1562 434.7136 438.4190 450.1386 473.7416 483.9054 520.4576 544.9012 567.1160 619.2717 623.9742 669.1693 678.9854 707.1854 719.0114 753.2149 766.7129 815.7480 830.1925 838.2683 847.7931 863.9839 947.6255 961.1820 972.2653 983.9947 990.4651 997.6275 1010.0581 1064.3143 1080.1011 1116.1031 1122.3796 1168.3219 1198.5079 1208.2353 1232.5885 1276.1324 1304.2850 1322.2048 1350.8184 1386.0140 1390.3474 1407.6730 1414.5594 1447.8610 1471.2858 1478.6917 1531.1518 1572.6082 1586.5756 1601.4297 1627.4071 2170.2627 3137.2641 3149.3817 3159.9023 3163.5751 3163.5917 3175.3594 3178.8541 3184.7692 3432.9803 8.0996 4.4511 7.6183 7.7497 9.1918 4.8932 6.6348 6.0625 9.5870 4.1994 6.7849 1.2728 7.7006 5.7879 5.3770 2.9315 5.7348 3.9762 9.0008 9.6249 4.6667 4.8795 7.1536 4.1496 7.4974 7.4202 6.2199 6.8796 6.9239 3.8505 2.0112 2.0320 3.3192 1.3023 3.3168 2.7729 1.4114 1.3705 1.3461 1.3697 1.3159 8.2116 4.4810 2.1239 5.5950 2.3814 1.5002 1.4643 1.1260 1.1521 4.0143 2.2150 2.2020 1.2701 1.8979 4.0124 2.2694 3.7456 4.0567 3.8035 3.7306 2.9071 3.2042 7.3047 7.5588 7.0952 6.0563 7.9099 12.6063 1.0857 1.0903 1.0889 1.0902 1.0949 1.0996 1.0968 1.0972 1.0683 0.0068 0.0074 0.0181 0.0513 0.0740 0.0440 0.0686 0.1534 0.2800 0.1560 0.2570 0.0562 0.3520 0.3655 0.4059 0.2877 0.6385 0.4503 1.0745 1.2727 0.6438 0.7787 1.2514 0.7863 1.6940 1.7022 1.6410 1.8687 2.0402 1.1728 0.6723 0.7038 1.3014 0.5289 1.3732 1.1743 0.6208 0.7251 0.7327 0.7629 0.7507 4.7463 2.6276 1.2767 3.7341 1.6368 1.1010 1.0868 0.9055 0.9751 3.4528 1.9827 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