Gaussian 09 GINC-KIMIK2031 CBGUSER 000081091 EM64L-G09RevD.01 11-Jun-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 245.58159999999987 0 1 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7436.inp" -scrdir="/scratch/" chk=000081091.chk nprocshared=4 mem=7GB #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 000081091 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 13 15 13 9 11 22 10 12 23 11 12 11 17 12 17 13 18 19 14 20 21 24 25 26 16 27 28 29 30 31 1.7079 1.3665 1.4314 1.2235 1.4418 1.3868 1.0138 1.4294 1.4118 1.0136 1.3542 1.3428 1.3542 1.3428 1.3427 1.3427 1.5064 1.0954 1.0952 1.5165 1.0961 1.0963 1.0954 1.0952 1.0945 1.5139 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 9 9 11 10 10 12 11 11 12 4 4 4 13 13 18 5 5 5 14 14 20 4 4 6 5 5 6 2 2 3 10 10 10 24 24 25 2 2 2 16 16 27 15 15 15 29 29 30 1 1 7 2 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 11 22 22 12 23 23 12 17 17 13 18 19 18 19 19 14 20 21 20 21 21 6 7 7 6 8 8 3 9 9 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 7 8 8 115.515 123.7799 119.5867 116.6333 122.8537 120.6746 116.4716 114.3133 114.3118 113.3756 109.7225 110.1542 110.1557 108.3157 108.353 110.0964 110.1455 110.4086 110.4409 108.9937 108.8831 107.9148 117.6721 117.5865 124.7414 116.727 116.6456 126.6274 125.8338 108.7917 125.3745 111.0731 111.0712 110.4397 107.7774 108.1783 108.1834 109.0107 109.4631 109.4603 109.7478 109.7426 109.402 110.9584 110.6018 110.6014 108.8487 108.8426 106.8741 116.6897 116.6797 126.6305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 11 11 11 22 22 22 9 9 22 22 12 12 12 23 23 23 10 10 23 23 12 12 11 11 17 17 11 11 17 17 12 12 4 4 18 18 19 19 5 5 5 20 20 20 21 21 21 2 2 2 27 27 27 28 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 17 17 12 12 17 17 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 3 9 16 27 28 13 18 19 13 18 19 6 7 6 7 14 20 21 14 20 21 6 8 6 8 4 7 5 8 4 6 1 8 5 6 1 7 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 -0.0056 179.9983 179.9977 -59.95 59.9536 -179.6535 -60.4977 61.1439 0.4372 119.593 -118.7655 0.0021 179.9894 179.914 -0.0988 179.104 -60.4728 58.7977 -1.0185 119.4047 -121.3249 -0.0062 -179.987 -179.8884 0.1308 -179.9957 0.0181 -179.9979 -0.0193 179.9918 -0.022 179.8868 0.028 -179.9977 0.0237 -179.8873 -0.0284 179.8735 -0.1226 59.5938 -120.4023 -59.8223 120.1816 -59.9376 60.0036 -179.9644 178.7908 -61.2679 58.764 61.3035 -178.7553 -58.7233 179.9975 -59.0998 59.1029 60.1212 -178.9762 -60.7734 -60.1328 60.7699 178.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7553 LenP2D= 23930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.58D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00582 0.00680 0.01116 0.01271 0.01277 0.01391 0.01430 0.01538 0.01867 0.02049 0.02123 0.02130 0.02318 0.02402 0.02435 0.02450 0.04575 0.04969 0.05372 0.05495 0.05544 0.05585 0.05665 0.05752 0.05832 0.06094 0.06516 0.09021 0.09559 0.11047 0.12718 0.13129 0.13558 0.14913 0.15883 0.16000 0.16000 0.16005 0.16007 0.16016 0.16133 0.17392 0.21492 0.21908 0.21998 0.22027 0.22741 0.23224 0.25000 0.25000 0.25000 0.25017 0.25242 0.25381 0.25988 0.29054 0.30250 0.31101 0.31855 0.34049 0.34109 0.34148 0.34161 0.34187 0.34207 0.34217 0.34230 0.34241 0.34314 0.34476 0.34618 0.37178 0.39433 0.40094 0.43963 0.45372 0.45389 0.47718 0.49727 0.50561 0.51915 0.54360 0.55531 0.56449 0.57951 0.92953 RFO step: Lambda=-5.28434813D-07. 1 2 3 0.00229798 0.00000482 0.00000000 0.00000166 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.44185 2.61263 2.83857 2.36887 2.75245 2.57566 1.93667 2.78294 2.57660 1.93065 2.59283 2.59154 2.62387 2.54145 2.62922 2.54044 2.87885 2.09185 2.09194 2.90457 2.09160 2.09119 2.08907 2.08921 2.08504 2.87958 2.08730 2.08729 2.08825 2.08461 2.08461 2.02945 2.14687 2.06532 2.07099 2.16421 2.09755 2.02143 1.99782 1.97478 1.97718 1.89718 1.94853 1.94860 1.91155 1.91107 1.84628 1.92441 1.90764 1.90654 1.93236 1.93301 1.85856 2.06634 2.02964 2.18720 2.07560 2.02484 2.18275 2.17450 1.92941 2.17927 1.94288 1.94295 1.92072 1.89317 1.88116 1.88076 1.86179 1.88441 1.88446 1.96896 1.96895 1.89160 1.91317 1.93736 1.93736 1.89060 1.89060 1.89350 2.01849 2.01805 2.24664 -0.00203 -3.14002 3.14152 -1.02094 1.02077 -3.14048 -1.02997 1.03274 0.00144 2.11195 -2.10852 -0.00014 -3.14156 3.14112 -0.00030 3.13173 -1.02349 1.00368 -0.01331 2.11465 -2.14136 -0.00119 3.14039 -3.13947 0.00211 3.14157 -0.00020 -3.14139 0.00022 -3.14153 0.00024 -3.14089 -0.00032 3.14133 -0.00027 3.14091 0.00034 3.13856 0.00058 1.00544 -2.13254 -1.01173 2.13347 -1.05781 1.05682 3.14086 3.11209 -1.05646 1.02758 1.05451 -3.11404 -1.03000 3.14152 -1.05380 1.05365 1.07536 -3.11996 -1.01251 -1.07546 1.01240 3.11986 -0.00007 0.00001 0.00005 0.00010 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00002 0.00004 0.00004 0.00005 0.00006 0.00000 0.00002 0.00006 0.00003 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00001 0.00003 0.00004 -0.00008 0.00005 0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00006 0.00008 -0.00009 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00004 -0.00003 0.00009 -0.00008 0.00009 -0.00008 0.00008 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00017 -0.00052 -0.00003 -0.00014 0.00000 0.00000 0.00011 -0.00026 0.00002 0.00005 0.00015 -0.00010 0.00011 -0.00013 0.00005 -0.00060 0.00003 0.00005 -0.00005 0.00000 -0.00001 -0.00004 -0.00003 -0.00007 0.00012 0.00002 0.00002 -0.00012 0.00001 0.00001 -0.00009 -0.00011 0.00006 0.00005 -0.00010 0.00002 0.00007 -0.00022 -0.00001 -0.00012 -0.00051 0.00018 0.00017 0.00004 0.00010 0.00005 -0.00017 0.00006 0.00002 0.00005 0.00007 -0.00002 0.00002 -0.00014 0.00011 -0.00015 -0.00007 0.00023 0.00025 -0.00018 -0.00007 0.00007 0.00006 -0.00007 0.00001 -0.00003 -0.00004 -0.00014 0.00011 0.00009 0.00004 0.00005 -0.00014 -0.00023 0.00016 0.00016 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00120 -0.00133 0.00001 0.00004 -0.00001 0.00025 0.00008 0.00037 0.00021 0.00003 0.00032 -0.00001 0.00005 0.00003 0.00009 -0.00026 -0.00026 -0.00025 -0.00032 -0.00033 -0.00031 -0.00004 -0.00006 0.00002 0.00000 -0.00008 -0.00014 0.00011 0.00014 -0.00017 -0.00011 -0.00059 0.00043 0.00014 0.00011 0.00059 -0.00043 0.00117 -0.00136 0.00125 -0.00128 0.00112 -0.00141 -0.00004 0.00006 0.00001 -0.00004 0.00006 0.00001 -0.00009 0.00002 -0.00004 0.00001 -0.00010 0.00011 -0.00005 -0.00016 0.00005 0.00005 -0.00005 0.00015 -0.00001 -0.00037 0.00071 0.00004 0.00027 -0.00008 0.00004 -0.00040 0.00034 -0.00002 -0.00010 -0.00048 -0.00005 -0.00007 -0.00008 0.00008 0.00123 -0.00006 -0.00009 0.00032 0.00006 0.00009 0.00016 0.00015 0.00014 -0.00007 0.00001 0.00001 0.00018 0.00008 0.00008 0.00035 0.00011 0.00019 -0.00030 0.00007 0.00027 -0.00034 0.00043 0.00020 0.00035 0.00045 -0.00013 -0.00017 -0.00031 -0.00006 0.00020 0.00030 0.00011 0.00018 -0.00025 -0.00031 -0.00003 0.00010 0.00018 -0.00027 0.00035 -0.00001 -0.00035 -0.00021 0.00007 0.00015 -0.00006 -0.00005 0.00009 -0.00011 0.00005 0.00007 0.00015 -0.00010 -0.00013 -0.00010 -0.00009 0.00027 0.00022 -0.00015 -0.00015 0.00012 0.00012 -0.00014 0.00020 0.00016 -0.00036 0.00150 -0.00142 0.00001 -0.00008 0.00011 -0.00063 -0.00080 -0.00075 -0.00058 -0.00075 -0.00070 0.00010 0.00016 0.00005 0.00010 0.00073 0.00068 0.00080 0.00093 0.00088 0.00101 0.00005 -0.00009 -0.00015 -0.00029 -0.00011 -0.00017 0.00003 0.00019 -0.00025 -0.00019 -0.00092 0.00063 0.00030 0.00015 0.00094 -0.00061 0.00186 -0.00108 0.00193 -0.00100 0.00190 -0.00104 0.00012 -0.00010 0.00003 -0.00005 -0.00026 -0.00014 0.00034 0.00013 0.00025 0.00001 0.00021 -0.00018 0.00010 0.00030 -0.00009 -0.00011 0.00008 -0.00030 -0.00032 -0.00020 0.00019 0.00001 0.00012 -0.00008 0.00005 -0.00029 0.00007 0.00000 -0.00005 -0.00033 -0.00015 0.00004 -0.00021 0.00013 0.00062 -0.00003 -0.00003 0.00027 0.00006 0.00008 0.00012 0.00011 0.00007 0.00005 0.00003 0.00004 0.00006 0.00009 0.00009 0.00026 0.00000 0.00025 -0.00025 -0.00003 0.00029 -0.00026 0.00021 0.00019 0.00023 -0.00007 0.00004 0.00000 -0.00026 0.00004 0.00024 0.00013 0.00017 0.00020 -0.00020 -0.00024 -0.00006 0.00012 0.00004 -0.00016 0.00020 -0.00008 -0.00012 0.00003 -0.00011 0.00008 0.00001 0.00002 0.00002 -0.00010 0.00002 0.00004 0.00001 0.00000 -0.00005 -0.00006 -0.00004 0.00014 -0.00001 0.00001 0.00001 0.00007 0.00007 -0.00015 0.00018 0.00016 -0.00034 0.00270 -0.00275 0.00003 -0.00004 0.00010 -0.00037 -0.00072 -0.00038 -0.00037 -0.00071 -0.00037 0.00009 0.00020 0.00008 0.00020 0.00047 0.00042 0.00055 0.00061 0.00055 0.00069 0.00001 -0.00015 -0.00012 -0.00029 -0.00018 -0.00031 0.00015 0.00033 -0.00042 -0.00030 -0.00151 0.00105 0.00044 0.00026 0.00153 -0.00104 0.00303 -0.00244 0.00319 -0.00229 0.00302 -0.00245 0.00008 -0.00004 0.00003 -0.00009 -0.00020 -0.00013 0.00026 0.00014 0.00021 0.00002 0.00011 -0.00007 0.00005 0.00014 -0.00005 -0.00006 0.00003 -0.00015 3.44154 2.61243 2.83876 2.36887 2.75258 2.57558 1.93671 2.78264 2.57668 1.93066 2.59278 2.59121 2.62373 2.54149 2.62901 2.54057 2.87947 2.09182 2.09191 2.90484 2.09166 2.09127 2.08919 2.08932 2.08511 2.87963 2.08733 2.08733 2.08832 2.08470 2.08470 2.02971 2.14687 2.06557 2.07074 2.16418 2.09784 2.02116 1.99803 1.97497 1.97741 1.89711 1.94858 1.94860 1.91128 1.91111 1.84652 1.92454 1.90781 1.90674 1.93216 1.93277 1.85851 2.06647 2.02968 2.18704 2.07580 2.02476 2.18262 2.17453 1.92930 2.17935 1.94289 1.94297 1.92074 1.89307 1.88118 1.88079 1.86180 1.88441 1.88441 1.96890 1.96891 1.89174 1.91316 1.93737 1.93737 1.89067 1.89068 1.89335 2.01867 2.01821 2.24630 0.00067 3.14041 3.14155 -1.02097 1.02087 -3.14086 -1.03069 1.03236 0.00107 2.11124 -2.10889 -0.00005 -3.14136 3.14120 -0.00011 3.13221 -1.02307 1.00423 -0.01270 2.11521 -2.14067 -0.00117 3.14024 -3.13959 0.00183 3.14139 -0.00051 -3.14124 0.00055 3.14123 -0.00006 3.14079 0.00074 -3.14141 -0.00001 -3.14075 -0.00070 3.14159 -0.00187 1.00863 -2.13483 -1.00871 2.13102 -1.05773 1.05678 3.14090 3.11201 -1.05666 1.02745 1.05477 -3.11390 -1.02979 3.14154 -1.05370 1.05358 1.07541 -3.11982 -1.01255 -1.07552 1.01243 3.11971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000031 0.009525 0.002298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354088e-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 R31 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 13 15 13 9 11 22 10 12 23 11 12 11 17 12 17 13 18 19 14 20 21 24 25 26 16 27 28 29 30 31 1.8214 1.3825 1.5021 1.2536 1.4565 1.363 1.0248 1.4727 1.3635 1.0217 1.3721 1.3714 1.3885 1.3449 1.3913 1.3443 1.5234 1.107 1.107 1.537 1.1068 1.1066 1.1055 1.1056 1.1034 1.5238 1.1046 1.1045 1.1051 1.1031 1.1031 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 9 9 11 10 10 12 11 11 12 4 4 4 13 13 18 5 5 5 14 14 20 4 4 6 5 5 6 2 2 3 10 10 10 24 24 25 2 2 2 16 16 27 15 15 15 29 29 30 1 1 7 2 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 11 22 22 12 23 23 12 17 17 13 18 19 18 19 19 14 20 21 20 21 21 6 7 7 6 8 8 3 9 9 24 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 7 8 8 116.2789 123.0068 118.3339 118.6593 123.9999 120.1807 115.8192 114.4668 113.1465 113.2843 108.7005 111.6428 111.6464 109.5236 109.4964 105.7839 110.2607 109.2999 109.2367 110.7158 110.7531 106.4879 118.3928 116.2898 125.3173 118.923 116.0149 125.0621 124.5895 110.5472 124.863 111.3189 111.3228 110.0492 108.4707 107.7827 107.7595 106.6728 107.9689 107.9714 112.8132 112.8127 108.3806 109.6164 111.0027 111.0027 108.3235 108.3235 108.4896 115.6511 115.6259 128.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 13 13 13 11 11 11 22 22 22 9 9 22 22 12 12 12 23 23 23 10 10 23 23 12 12 11 11 17 17 11 11 17 17 12 12 4 4 18 18 19 19 5 5 5 20 20 20 21 21 21 2 2 2 27 27 27 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 13 13 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 11 11 12 12 11 11 17 17 12 12 17 17 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 3 9 16 27 28 13 18 19 13 18 19 6 7 6 7 14 20 21 14 20 21 6 8 6 8 4 7 5 8 4 6 1 8 5 6 1 7 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 29 30 31 29 30 31 29 30 -0.1163 180.09 179.9957 -58.4953 58.486 -179.9364 -59.013 59.1718 0.0825 121.0059 -120.8092 -0.0079 -179.9983 179.9731 -0.0173 179.4351 -58.6417 57.5067 -0.7625 121.1607 -122.6909 -0.068 179.9313 -179.8782 0.121 179.999 -0.0116 -179.9882 0.0126 180.0033 0.0137 180.0403 -0.0183 -180.0148 -0.0157 -180.0394 0.0192 179.826 0.033 57.6074 -122.1857 -57.9679 122.239 -60.6082 60.5511 179.9582 178.3099 -60.5308 58.8763 60.4191 -178.4216 -59.0146 179.9956 -60.3786 60.3698 61.6135 -178.7606 -58.0123 -61.6196 58.0063 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.545057 0.000000 7.286375 2.306869 0.000000 4.947699 3.598238 2.725047 0.000000 4.947447 7.077275 7.271428 4.690569 0.000000 4.388969 5.080226 4.957792 2.345509 2.345513 0.000000 2.603882 5.941197 4.805268 2.344430 4.092892 2.399592 0.000000 2.603657 7.368619 6.807295 4.092792 2.344413 2.399500 2.399504 0.000000 6.288402 2.337214 2.428951 1.441832 4.998218 2.817354 3.698781 5.039519 0.000000 6.268745 6.622646 7.270145 4.972136 1.429390 2.791118 5.014704 3.680350 4.858942 0.000000 3.838371 4.816890 4.105943 1.386768 3.557124 1.354234 1.354212 2.706024 2.495086 4.144562 0.000000 3.819879 6.418184 6.229712 3.538366 1.411756 1.342828 2.681135 1.342742 4.158603 2.495129 2.265962 0.000000 7.326012 1.366491 1.223453 2.411201 6.504437 4.294282 4.735314 6.410247 1.506359 6.321858 3.743425 5.626490 0.000000 7.334853 7.938433 8.746133 6.488487 2.415818 4.283306 6.406843 4.742955 6.322355 1.516533 5.630154 3.767669 7.755842 0.000000 9.688537 1.431366 2.715909 4.775147 8.505115 6.467206 7.101542 8.704657 3.671384 8.045336 6.082314 7.809384 2.366674 9.339044 0.000000 10.940648 2.398403 4.205391 5.992973 9.195425 7.375133 8.337153 9.715416 4.718472 8.521667 7.209127 8.693038 3.662708 9.668189 1.513873 0.000000 1.707878 7.075844 6.116899 3.537676 3.537626 2.681092 1.342824 1.342715 4.760819 4.739047 2.265921 2.244210 5.948250 5.951992 8.308796 9.471296 0.000000 6.568814 2.576988 3.110378 2.089777 4.771405 2.819026 4.067883 5.095032 1.095413 4.489143 2.815727 4.102601 2.122766 5.891994 3.931883 4.786359 4.987501 0.000000 6.572847 2.579279 3.109589 2.089665 4.781371 2.827440 4.070433 5.101846 1.095241 4.500144 2.819812 4.110999 2.123119 5.909729 3.933754 4.789127 4.991875 1.795534 0.000000 6.547176 6.117375 6.877075 4.738599 2.082604 2.788723 5.065604 4.048654 4.480623 1.096087 4.079491 2.811468 5.890903 2.140860 7.521383 7.957909 4.962807 4.283893 3.902742 0.000000 6.538436 6.086509 6.846559 4.713126 2.083151 2.767221 5.048361 4.042491 4.452502 1.096280 4.057882 2.801107 5.860415 2.139586 7.489678 7.927421 4.951789 3.866661 4.265596 1.772704 0.000000 4.961231 3.851534 2.331494 1.013810 5.564918 3.245786 2.485806 4.636291 2.133105 5.950217 2.052176 4.316202 2.508759 7.465696 4.802867 6.166807 3.815181 2.848103 2.843973 5.724202 5.699905 0.000000 4.958031 8.085068 8.201346 5.563380 1.013570 3.244456 4.633988 2.483069 5.975528 2.132771 4.335587 2.072692 7.479436 2.529814 9.511374 10.208701 3.812407 5.757030 5.766143 2.849113 2.858697 6.381356 0.000000 7.374006 8.560227 9.277878 6.952025 2.691491 4.710621 6.676815 4.853981 6.882600 2.166619 6.014904 4.041914 8.326570 1.095357 9.961400 10.320193 6.105509 6.350303 6.614572 3.062157 2.496699 7.900920 2.554707 0.000000 7.383433 8.582921 9.301576 6.970601 2.691916 4.724460 6.691431 4.860574 6.901815 2.166502 6.030881 4.050364 8.349041 1.095234 9.985978 10.344083 6.116039 6.613068 6.387887 2.497944 3.061177 7.919856 2.544749 1.769721 0.000000 8.312191 7.889469 8.971242 6.939571 3.364822 4.903777 7.171878 5.708889 6.549575 2.158000 6.254829 4.622866 7.896354 1.094455 9.241231 9.399088 6.854641 6.056705 6.074415 2.471986 2.470135 7.944614 3.606643 1.773596 1.773554 0.000000 9.762173 2.072335 2.690115 4.961340 8.900756 6.796788 7.218825 8.946842 4.019130 8.523506 6.296212 8.128757 2.645890 9.851322 1.095719 2.147871 8.462175 4.530484 4.162407 7.914973 8.081212 4.856738 9.893774 10.533756 10.407839 9.799579 0.000000 9.757311 2.072289 2.690061 4.960250 8.895011 6.792637 7.215611 8.941646 4.019110 8.517926 6.293160 8.123686 2.645866 9.841141 1.095705 2.147794 8.457876 4.161355 4.532099 8.109318 7.879116 4.857483 9.887935 10.370766 10.547269 9.789484 1.788525 0.000000 11.830840 3.355790 4.834267 6.896341 10.272751 8.406642 9.235292 10.721217 5.692821 9.614456 8.163020 9.733998 4.505854 10.759370 2.161486 1.093566 10.412629 5.798649 5.801136 9.045469 9.014502 6.964028 11.286304 11.408152 11.433106 10.476657 2.496777 2.496765 0.000000 11.041767 2.655677 4.632020 6.139774 9.007584 7.317831 8.452811 9.678377 4.810936 8.253518 7.273585 8.602273 3.949548 9.328251 2.158118 1.095015 9.525720 4.626107 4.958730 7.787959 7.555521 6.414192 10.012862 9.908185 10.086623 9.002878 3.062363 2.496304 1.780078 0.000000 11.046027 2.655688 4.632082 6.140660 9.013155 7.321624 8.455538 9.683112 4.810955 8.259159 7.276200 8.606987 3.949574 9.338783 2.158100 1.094999 9.529500 4.955428 4.629001 7.588743 7.762590 6.413670 10.018526 10.075841 9.943129 9.013629 2.496397 3.062285 1.779997 1.759025 0.000000 0.5159860 0.1790185 0.1334664 -14.00404 -14.00403 -13.99986 -10.04805 -10.01896 -10.01620 -10.01157 -9.96446 -9.95743 -9.93139 -9.90080 -9.89619 -9.18745 -7.01289 -6.99994 -6.99793 -1.05112 -0.97570 -0.97264 -0.89476 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97467 1.00927 1.09922 0.89106 1.79679 1.79074 1.80121 0.22704 0.22748 0.22743 0.85606 0.77927 0.90385 0.78574 0.66395 0.93677 1.13231 0.85933 0.94923 0.87514 1.01459 1.17846 1.26237 0.14009 0.35352 0.45839 1.13249 0.85919 0.97528 0.84474 1.30119 1.08000 1.01643 0.42264 0.21525 0.37445 1.15907 0.83124 0.82111 0.69358 0.94872 0.99171 1.19707 0.10571 0.13757 0.46233 1.15911 0.83121 0.82308 0.69947 0.98221 0.94795 1.19394 0.15187 0.07971 0.47209 1.15957 0.83046 0.87628 0.70852 0.99714 1.06033 0.93898 0.03289 0.15355 0.32796 1.15962 0.83044 0.87923 0.70325 0.94442 1.10454 0.92849 -0.07943 0.22423 0.30537 1.15962 0.83043 0.88112 0.69937 1.13618 0.91556 0.92859 0.27528 -0.13566 0.30360 1.17419 0.81420 0.73585 0.63797 0.83040 0.87811 0.98526 0.07058 0.09242 0.22584 1.17423 0.81434 0.73599 0.57643 0.89665 0.80516 0.96926 0.09154 0.02577 0.22108 1.17437 0.81431 0.78570 0.20121 0.87835 0.89232 0.78909 -0.01945 0.20597 0.18919 1.17436 0.81430 0.78582 0.20287 0.89282 0.87876 0.79006 0.19111 -0.00076 0.18825 1.17453 0.81395 0.80408 0.21340 0.90287 0.84214 0.73300 0.05991 0.08277 0.16213 1.17419 0.81432 0.72383 0.68829 0.90732 0.89639 0.93133 0.20399 0.17039 0.21703 1.17432 0.81426 0.74965 0.57501 0.69485 0.94036 0.98808 0.00854 0.08928 0.19777 1.17418 0.81434 0.72659 0.67421 0.91441 0.88440 0.94026 0.18307 0.14244 0.22691 1.17431 0.81424 0.77840 0.46071 0.89265 0.88006 0.81168 0.19303 0.10753 0.22402 0.50898 0.22242 0.50913 0.22234 0.51784 0.25436 0.51756 0.25423 0.48446 0.15535 0.49420 0.17628 0.51378 0.26171 0.51395 0.26232 0.51284 0.25550 0.51754 0.25329 0.51755 0.25327 0.51129 0.26920 0.51237 0.25718 0.51238 0.25717 3.5936 -5.5183 -0.0149 6.5852 -93.1275 -110.6674 -105.4273 7.3432 0.0286 -0.0484 9.9466 -7.5933 -2.3532 7.3432 0.0286 -0.0484 202.8890 -80.7269 -0.2359 -5.1053 -80.6306 -0.1446 26.0586 -9.7570 -0.1422 -0.1487 -6336.7120 -2615.9820 -133.7526 249.8280 2.2663 259.3868 -0.4194 0.5925 -0.3006 -1639.3184 -1193.3454 -461.3708 -0.2187 0.2392 65.9480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.672256 0.000000 7.325658 2.334638 0.000000 5.028107 3.644228 2.729640 0.000000 5.026423 7.188293 7.306387 4.701251 0.000000 4.534219 5.133581 4.968493 2.349213 2.355509 0.000000 2.691974 5.981216 4.776420 2.337101 4.108063 2.452181 0.000000 2.691190 7.452303 6.817390 4.103734 2.336443 2.451260 2.424442 0.000000 6.389476 2.389707 2.464837 1.456536 5.024802 2.808886 3.709909 5.065868 0.000000 6.413364 6.802823 7.392324 5.060885 1.472668 2.850305 5.103795 3.732500 4.953056 0.000000 3.961784 4.845485 4.085997 1.362979 3.566494 1.372069 1.388494 2.741121 2.478320 4.220068 0.000000 3.964965 6.501279 6.261621 3.561976 1.363480 1.371384 2.745165 1.391324 4.178420 2.504693 2.306921 0.000000 7.408097 1.382543 1.253550 2.421813 6.547202 4.300292 4.733866 6.439072 1.523422 6.438951 3.729578 5.659547 0.000000 7.450611 8.175379 8.905051 6.597040 2.469595 4.356879 6.493867 4.779380 6.452318 1.537030 5.716109 3.778223 7.915249 0.000000 9.843697 1.502109 2.777131 4.872300 8.682773 6.583333 7.179973 8.840213 3.789425 8.299637 6.163322 7.954589 2.450849 9.655674 0.000000 11.092911 2.427290 4.262093 6.067009 9.359152 7.463393 8.403803 9.836994 4.799034 8.752261 7.268256 8.813327 3.714357 9.974450 1.523808 0.000000 1.821350 7.116020 6.089140 3.521270 3.522321 2.712869 1.344876 1.344341 4.759359 4.789005 2.281372 2.285117 5.942866 5.991816 8.392673 9.542071 0.000000 6.698620 2.641038 3.178256 2.129828 4.794158 2.808469 4.107490 5.133787 1.106959 4.562754 2.819933 4.119254 2.161787 6.005339 4.069217 4.875612 5.007053 0.000000 6.699128 2.643357 3.178239 2.129909 4.796568 2.810465 4.108140 5.135403 1.107007 4.564859 2.821003 4.121294 2.161474 6.011880 4.071664 4.879189 5.008190 1.765636 0.000000 6.689958 6.278984 6.985930 4.813158 2.114539 2.823805 5.142885 4.096153 4.557239 1.106825 4.137028 2.811561 5.991073 2.188854 7.757826 8.169274 5.004343 4.331333 3.952807 0.000000 6.684860 6.256602 6.964949 4.794317 2.113573 2.807367 5.130344 4.091621 4.536154 1.106608 4.120912 2.803388 5.969784 2.189164 7.735205 8.146707 4.996260 3.931545 4.310814 1.773382 0.000000 5.047955 3.857886 2.290466 1.024840 5.591732 3.274327 2.493538 4.667377 2.142127 6.053470 2.061032 4.366480 2.490824 7.586185 4.845542 6.195847 3.822005 2.890808 2.889938 5.812547 5.794463 0.000000 4.989983 8.198299 8.224169 5.562583 1.021658 3.256327 4.625390 2.441189 6.000308 2.173778 4.335480 2.028858 7.518006 2.579829 9.689544 10.380422 3.770941 5.783627 5.785373 2.891085 2.897420 6.393740 0.000000 7.479719 8.791976 9.428226 7.054407 2.751343 4.786732 6.759229 4.888798 7.007540 2.195463 6.099153 4.057485 8.480061 1.105488 10.272135 10.622862 6.143277 6.463939 6.712197 3.113644 2.552072 8.015303 2.613130 0.000000 7.482697 8.808525 9.443830 7.066955 2.750985 4.795916 6.767798 4.891154 7.021374 2.195567 6.109469 4.062126 8.495337 1.105560 10.289845 10.641127 6.148557 6.717619 6.485562 2.552425 3.113905 8.028029 2.604371 1.794099 0.000000 8.449166 8.169863 9.175621 7.079427 3.424734 4.989806 7.281506 5.760876 6.712752 2.177761 6.361126 4.645230 8.096338 1.103354 9.607073 9.756676 6.912131 6.197736 6.203609 2.521541 2.522876 8.095629 3.664149 1.784526 1.784319 0.000000 9.861391 2.121337 2.719844 5.020440 9.036456 6.875649 7.249971 9.035343 4.106519 8.743821 6.336769 8.234309 2.703016 10.131927 1.104552 2.201640 8.498632 4.637317 4.284672 8.122068 8.293219 4.860592 10.026232 10.806154 10.674204 10.133661 0.000000 9.857414 2.121366 2.718370 5.018142 9.033451 6.872940 7.246476 9.031677 4.105543 8.741772 6.333810 8.231129 2.702986 10.127251 1.104548 2.201630 8.494822 4.282209 4.638672 8.314951 8.099038 4.858361 10.023299 10.650551 10.817928 10.129812 1.791502 0.000000 11.985556 3.399847 4.909351 6.983994 10.446041 8.506724 9.309774 10.850872 5.789481 9.856385 8.233644 9.865378 4.577708 11.077928 2.161891 1.105055 10.491360 5.905790 5.909238 9.268307 9.245667 7.005713 11.466572 11.723324 11.742151 10.848085 2.551286 2.551315 0.000000 11.204107 2.681315 4.680608 6.211650 9.184332 7.409970 8.524247 9.808973 4.886028 8.494172 7.334914 8.728238 3.992122 9.651086 2.178033 1.103127 9.602842 4.709634 5.037814 8.007675 7.784474 6.440940 10.201037 10.228298 10.401992 9.377950 3.115167 2.548838 1.790114 0.000000 11.207562 2.681242 4.681453 6.213460 9.187206 7.412414 8.527172 9.812285 4.886790 8.496191 7.337415 8.731166 3.992107 9.655897 2.178033 1.103127 9.606160 5.034429 4.714017 7.807237 7.986100 6.442592 10.203838 10.390039 10.252438 9.382009 2.548885 3.115158 1.790114 1.790421 0.000000 0.5001321 0.1740377 0.1296405 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= 193 193 193 193 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7507 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.81D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1234.19368014638 -1234.16708231027 0.026597836117 -1234.48111287604 -0.314030565777 -1234.31667772946 0.164435146579 -1234.55388677808 -0.237209048616 -1234.57324769825 -0.019360920175 -1234.57432600804 -0.001078309788 -1234.57453018126 -0.000204173222 -1234.57454600050 -0.000015819235 -1234.57463864806 -0.000092647558 -1234.57463678792 0.000001860134 -1234.57463916526 -0.000002377334 -1234.57463913730 0.000000027957 -1234.57463918637 -0.000000049068 -1234.57463918990 -0.000000003533 -1234.57463919015 -0.000000000243 -1234.57463919015 -0.000000000009 -1234.57463919016 -0.000000000007 -1234.57463919 18 1.230841717982e+03 -5.448078469208e+03 1.709557423698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41381856e+00 -2.17105483e+00 -5.84410689e-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 29 30 31 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028164113 0.037930601 0.000116865 -0.014604973 -0.014954181 -0.000116561 0.013293533 0.039602186 0.000179985 -0.027154782 0.006410271 0.000039617 0.004794848 0.049473665 0.000235286 0.018237517 -0.009852456 -0.000088395 -0.000810095 0.021484990 -0.000054077 -0.022328492 0.016703650 -0.000026448 -0.005652209 0.003707027 0.000162332 0.008381064 -0.014685714 0.000209150 0.036529653 -0.007927988 -0.000047437 -0.016997622 -0.065233581 -0.000096882 -0.020692827 -0.025771518 -0.000194677 -0.004672294 -0.005109473 0.000057852 0.033042639 0.002605815 0.000133599 -0.005538656 -0.007801019 -0.000052343 0.019349141 -0.023548942 0.000096380 -0.001209323 -0.009532183 0.001514807 -0.001131255 -0.009647645 -0.001765153 0.007218075 0.001225421 -0.004193563 0.007111277 0.001603990 0.003749700 0.004936084 0.008126569 0.000065774 -0.006344245 0.001886013 0.000015190 -0.003631445 -0.001186639 0.006091243 -0.003899153 -0.001356930 -0.006065710 0.002442238 -0.004925132 -0.000036240 0.000426106 0.007211481 -0.003286546 0.000399968 0.007196554 0.003347139 0.005856924 0.002284418 0.000036404 0.000387522 -0.002975992 0.005798814 0.000424896 -0.002943256 -0.005826103 0.065233581 0.014560578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.59268965830 -1234.59270789147 -0.000018233173 -1234.59270777857 0.000000112902 -1234.59270809475 -0.000000316178 -1234.59270811433 -0.000000019578 -1234.59270811935 -0.000000005024 -1234.59270811988 -0.000000000528 -1234.59270811993 -0.000000000055 -1234.59270811994 -0.000000000003 -1234.59270812 9 1.229854122018e+03 -5.411021027302e+03 1.691782381634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22399 0.97492 1.00981 1.09613 0.90689 1.79624 1.78945 1.80154 0.22767 0.22824 0.22786 0.84184 0.75456 0.90276 0.82416 0.70260 0.96591 1.13241 0.85926 0.95315 0.89362 0.99057 1.17060 1.25343 0.16746 0.36699 0.46531 1.13254 0.85916 0.97649 0.86030 1.29738 1.05957 1.01750 0.43746 0.22407 0.38512 1.15907 0.83122 0.82269 0.69538 0.95508 0.98940 1.19108 0.09698 0.14440 0.45314 1.15911 0.83119 0.82463 0.70264 0.98540 0.95513 1.18252 0.15839 0.07219 0.45921 1.15963 0.83044 0.87616 0.73326 0.97846 1.04368 0.94474 0.04741 0.16457 0.34063 1.15970 0.83037 0.88320 0.72569 0.93928 1.07593 0.93201 -0.07099 0.22092 0.31316 1.15970 0.83038 0.88274 0.72435 1.11601 0.89859 0.93287 0.28429 -0.12224 0.31635 1.17423 0.81423 0.73299 0.65607 0.81862 0.87250 0.98020 0.07150 0.09355 0.22342 1.17431 0.81434 0.73511 0.60315 0.89021 0.77708 0.96567 0.09706 0.03385 0.21448 1.17441 0.81431 0.78660 0.21499 0.87751 0.88047 0.78373 -0.01822 0.18888 0.19182 1.17442 0.81431 0.78697 0.21380 0.88003 0.87744 0.78310 0.17510 -0.00080 0.19126 1.17462 0.81396 0.80481 0.24377 0.88686 0.83312 0.72048 0.05339 0.07208 0.17007 1.17422 0.81436 0.72253 0.70034 0.89752 0.89092 0.92750 0.19412 0.17478 0.21792 1.17445 0.81421 0.75201 0.60425 0.66053 0.92865 0.98204 0.02257 0.08905 0.19738 1.17421 0.81437 0.72605 0.68378 0.90716 0.87775 0.93820 0.18012 0.13954 0.22809 1.17442 0.81427 0.77085 0.50031 0.87492 0.85119 0.79607 0.18667 0.10051 0.22187 0.50373 0.22598 0.50375 0.22612 0.51245 0.25488 0.51240 0.25443 0.47648 0.15378 0.48878 0.17373 0.50919 0.26548 0.50923 0.26605 0.50883 0.25983 0.51272 0.25228 0.51270 0.25224 0.50660 0.27652 0.50843 0.25920 0.50843 0.25920 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.018416 -0.252808 -0.249578 -0.338462 -0.330422 -0.118984 -0.009270 -0.023043 -0.437306 -0.305265 0.105496 0.104368 0.226840 -0.714207 -0.225150 -0.669270 -0.291083 0.270290 0.270128 0.232670 0.233169 0.369738 0.337493 0.225329 0.224724 0.231345 0.235001 0.235051 0.216876 0.232371 0.232373 0.00000 1.67520249e+00 -2.67857193e+00 -3.20940166e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2579 -6.8083 -0.0082 8.0301 -91.0716 -111.1794 -106.0431 12.0466 0.0385 -0.0058 11.6931 -8.4147 -3.2784 12.0466 0.0385 -0.0058 232.0373 -98.8766 -0.1001 -1.7625 -97.3163 -0.0784 26.6039 -11.6752 -0.0687 -0.0439 -6397.1601 -2672.3477 -135.0593 296.4730 1.8315 288.3643 0.2934 0.5161 0.2369 -1695.5575 -1232.9211 -473.1764 0.1725 0.3771 61.4653 0 -1234.5927081 7.356E-9 6.713E-5 8.6935199,-6.2561165,-2.4374035,8.9563445,0.028646,-0.004335 C01 [X(C9H14Cl1N5O2)] 1.6752025 -2.6785719 -0.0032094 @ 0.000040026 -0.000059835 0.000025773 -0.000054345 -0.000016321 -0.000126912 -0.000000683 0.000098817 -0.000163700 0.000011982 0.000022506 -0.000018061 0.000055627 -0.000027666 -0.000013027 -0.000018511 -0.000012674 -0.000006081 0.000031006 -0.000035604 0.000027032 0.000011796 -0.000029842 0.000027535 -0.000098795 -0.000093658 -0.000161216 -0.000036696 0.000102304 -0.000006515 0.000064829 0.000024604 0.000005743 -0.000012353 -0.000079975 0.000005967 0.000040611 -0.000025262 0.000456868 -0.000016283 -0.000053265 -0.000007144 0.000040433 -0.000004764 -0.000011315 -0.000005267 -0.000029648 -0.000005567 -0.000112336 0.000168505 -0.000094009 0.000045956 0.000007172 0.000013331 -0.000021291 -0.000022445 -0.000002844 0.000030540 -0.000010919 -0.000010192 0.000024086 -0.000021099 0.000019965 -0.000006761 0.000022455 0.000019832 -0.000018376 0.000036243 0.000017065 -0.000013092 0.000003992 0.000019940 -0.000012208 0.000005484 -0.000019057 0.000015309 -0.000008434 0.000000436 0.000007584 0.000021520 -0.000007847 -0.000004079 0.000022460 0.000011562 0.000015059 0.000013304 0.000001047 -0.000001375 -0.000010042 0.000015756 -0.000002390 -0.000007912 -0.000014365 245.58159999999987 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000081091 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.58159999999987 0 1 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25683.inp" -scrdir="/scratch/" chk=000081091-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 000081091 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000458 0.000079 0.034769 0.011851 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.929115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.7918043640 206 476 206 68 68 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.672255 0.000000 7.325658 2.334638 0.000000 5.028106 3.644228 2.729640 0.000000 5.026423 7.188293 7.306387 4.701251 0.000000 4.534219 5.133580 4.968493 2.349214 2.355509 0.000000 2.691973 5.981216 4.776420 2.337101 4.108063 2.452182 0.000000 2.691190 7.452302 6.817390 4.103734 2.336442 2.451260 2.424442 0.000000 6.389476 2.389707 2.464837 1.456537 5.024801 2.808886 3.709909 5.065867 0.000000 6.413363 6.802824 7.392325 5.060886 1.472667 2.850305 5.103795 3.732499 4.953055 0.000000 3.961784 4.845485 4.085997 1.362979 3.566494 1.372069 1.388495 2.741121 2.478320 4.220068 0.000000 3.964965 6.501278 6.261621 3.561976 1.363480 1.371384 2.745165 1.391323 4.178419 2.504693 2.306920 0.000000 7.408096 1.382542 1.253551 2.421813 6.547202 4.300291 4.733866 6.439072 1.523422 6.438951 3.729578 5.659547 0.000000 7.450611 8.175379 8.905052 6.597040 2.469595 4.356879 6.493868 4.779380 6.452317 1.537030 5.716109 3.778223 7.915249 0.000000 9.843697 1.502109 2.777131 4.872300 8.682773 6.583332 7.179974 8.840213 3.789425 8.299638 6.163322 7.954589 2.450850 9.655674 0.000000 11.092911 2.427290 4.262093 6.067009 9.359152 7.463393 8.403804 9.836993 4.799035 8.752261 7.268256 8.813327 3.714357 9.974450 1.523808 0.000000 1.821350 7.116020 6.089140 3.521270 3.522321 2.712870 1.344876 1.344341 4.759359 4.789005 2.281373 2.285117 5.942867 5.991816 8.392673 9.542072 0.000000 6.698620 2.641038 3.178256 2.129828 4.794158 2.808469 4.107490 5.133787 1.106958 4.562754 2.819933 4.119254 2.161787 6.005339 4.069217 4.875613 5.007053 0.000000 6.699128 2.643357 3.178239 2.129909 4.796567 2.810465 4.108140 5.135402 1.107007 4.564858 2.821003 4.121294 2.161474 6.011879 4.071665 4.879189 5.008190 1.765635 0.000000 6.689958 6.278984 6.985930 4.813159 2.114538 2.823805 5.142885 4.096153 4.557239 1.106825 4.137028 2.811561 5.991072 2.188854 7.757826 8.169274 5.004343 4.331333 3.952806 0.000000 6.684860 6.256602 6.964949 4.794317 2.113573 2.807366 5.130344 4.091620 4.536153 1.106608 4.120912 2.803387 5.969783 2.189164 7.735205 8.146707 4.996260 3.931545 4.310813 1.773381 0.000000 5.047955 3.857885 2.290466 1.024840 5.591732 3.274327 2.493538 4.667377 2.142127 6.053470 2.061032 4.366480 2.490824 7.586185 4.845542 6.195848 3.822006 2.890807 2.889938 5.812547 5.794462 0.000000 4.989982 8.198299 8.224169 5.562583 1.021658 3.256327 4.625389 2.441188 6.000308 2.173778 4.335480 2.028858 7.518005 2.579830 9.689544 10.380422 3.770940 5.783627 5.785373 2.891085 2.897420 6.393740 0.000000 7.479719 8.791976 9.428226 7.054407 2.751342 4.786731 6.759229 4.888797 7.007539 2.195463 6.099152 4.057484 8.480060 1.105487 10.272135 10.622861 6.143277 6.463938 6.712196 3.113643 2.552071 8.015302 2.613130 0.000000 7.482696 8.808524 9.443830 7.066955 2.750984 4.795916 6.767798 4.891153 7.021373 2.195566 6.109469 4.062126 8.495336 1.105560 10.289845 10.641127 6.148556 6.717619 6.485562 2.552425 3.113904 8.028028 2.604371 1.794098 0.000000 8.449166 8.169863 9.175622 7.079427 3.424734 4.989805 7.281506 5.760875 6.712752 2.177761 6.361126 4.645230 8.096338 1.103353 9.607074 9.756677 6.912131 6.197737 6.203609 2.521541 2.522877 8.095629 3.664149 1.784525 1.784319 0.000000 9.861391 2.121336 2.719844 5.020439 9.036456 6.875649 7.249971 9.035342 4.106519 8.743821 6.336769 8.234309 2.703016 10.131927 1.104552 2.201640 8.498632 4.637317 4.284672 8.122068 8.293219 4.860592 10.026231 10.806153 10.674203 10.133661 0.000000 9.857415 2.121365 2.718371 5.018142 9.033451 6.872940 7.246477 9.031676 4.105543 8.741772 6.333810 8.231129 2.702987 10.127251 1.104547 2.201630 8.494823 4.282209 4.638672 8.314951 8.099038 4.858361 10.023299 10.650550 10.817928 10.129812 1.791502 0.000000 11.985556 3.399847 4.909351 6.983994 10.446041 8.506724 9.309775 10.850872 5.789481 9.856385 8.233644 9.865378 4.577708 11.077928 2.161890 1.105055 10.491360 5.905790 5.909238 9.268307 9.245667 7.005713 11.466572 11.723323 11.742150 10.848085 2.551286 2.551314 0.000000 11.204107 2.681315 4.680608 6.211650 9.184331 7.409970 8.524247 9.808973 4.886028 8.494172 7.334914 8.728238 3.992122 9.651085 2.178032 1.103126 9.602843 4.709634 5.037813 8.007674 7.784474 6.440940 10.201037 10.228297 10.401992 9.377951 3.115167 2.548837 1.790114 0.000000 11.207562 2.681242 4.681454 6.213461 9.187206 7.412413 8.527173 9.812285 4.886791 8.496191 7.337415 8.731166 3.992107 9.655897 2.178033 1.103126 9.606160 5.034429 4.714017 7.807237 7.986100 6.442592 10.203838 10.390039 10.252438 9.382009 2.548886 3.115158 1.790114 1.790420 0.000000 C9H14ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:14,16,10,15,9,13,17,12,11,1,5,4,8,7,6,3,2/CRV:6.3,7.3,8.3,9.3,13.2,14.2,15.2,16.1/rA:31ClOO1NNN2N2N2CCC3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s4s6s7;s5s6s8;s2s3s9;s10;s2;s15;s1s7s8;s9;s9;s10;s10;s4;s5;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5001321 0.1740377 0.1296405 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= 9045 NPrTT= 45548 LenC2= 7507 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.81D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1234.23362953430 -1234.15916739412 0.074462140186 -1234.47944387595 -0.320276481833 -1234.24868387522 0.230760000733 -1234.55569142619 -0.307007550970 -1234.59010770362 -0.034416277433 -1234.59232958687 -0.002221883247 -1234.59264695552 -0.000317368650 -1234.59266704662 -0.000020091104 -1234.59267013865 -0.000003092024 -1234.59272211733 -0.000051978683 -1234.59272168512 0.000000432211 -1234.59272230891 -0.000000623790 -1234.59272242874 -0.000000119833 -1234.59272244709 -0.000000018352 -1234.59272245000 -0.000000002901 -1234.59272245025 -0.000000000259 -1234.59272245026 -0.000000000004 -1234.59272245028 -0.000000000021 -1234.59272245 19 1.229853976292e+03 -5.411020413892e+03 1.691781910786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747265. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.77D-15 1.04D-09 XBig12= 3.19D+02 8.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.77D-15 1.04D-09 XBig12= 1.76D+02 4.17D+00. 93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 7.30D-01 1.92D-01. 93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 8.04D-04 3.26D-03. 69 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 1.13D-07 3.11D-05. 15 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 1.03D-11 4.08D-07. 2 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 2.97D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.301 -7.566 185.590 0.028 -0.092 82.778 327.493 -1.397 343.615 0.066 -0.286 130.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564S 2017-06-11T15:55:08.000+02:00 -100.69161 -18.82600 -18.78324 -14.03801 -14.03599 -14.00550 -14.00503 -14.00456 -10.05099 -10.01891 -10.01770 -10.01725 -9.97310 -9.96561 -9.94632 -9.90871 -9.90712 -9.17069 -6.99656 -6.98325 -6.98176 -1.02990 -0.96118 -0.95311 -0.89815 -0.87493 -0.82302 -0.81018 -0.75214 -0.72949 -0.70320 -0.68913 -0.61191 -0.60645 -0.59063 -0.56448 -0.53480 -0.52600 -0.51071 -0.46840 -0.46189 -0.45002 -0.43876 -0.43713 -0.43060 -0.42645 -0.40881 -0.40375 -0.38745 -0.37171 -0.36729 -0.36344 -0.35423 -0.34742 -0.34439 -0.33392 -0.32300 -0.31945 -0.31509 -0.31286 -0.27706 -0.25945 -0.25322 -0.24931 -0.22137 -0.22106 -0.21984 -0.20960 -0.06480 -0.05786 -0.04691 -0.00341 0.03291 0.06361 0.06998 0.07040 0.07942 0.08216 0.08506 0.09729 0.10573 0.11658 0.13280 0.14671 0.14783 0.14837 0.15522 0.15742 0.16663 0.17359 0.17720 0.18498 0.18677 0.18933 0.19148 0.20001 0.20502 0.21956 0.22674 0.23873 0.25795 0.25924 0.25999 0.26047 0.26826 0.27516 0.27584 0.27605 0.28514 0.29598 0.29744 0.30434 0.31981 0.33673 0.34377 0.34963 0.35428 0.36591 0.37545 0.38757 0.40537 0.41444 0.41903 0.43241 0.44262 0.45844 0.47988 0.49285 0.50273 0.52841 0.54497 0.56007 0.56812 0.58421 0.59211 0.59657 0.61400 0.62694 0.64182 0.65327 0.69500 0.69997 0.70447 0.71297 0.72962 0.73301 0.75805 0.76201 0.77663 0.79671 0.82095 0.82926 0.83747 0.85302 0.85718 0.86909 0.88787 0.91413 0.93809 0.94790 0.95746 1.00380 1.03515 1.04733 1.05311 1.05446 1.05576 1.07280 1.07901 1.08018 1.09145 1.09861 1.14231 1.16777 1.18547 1.24653 1.26763 1.30033 1.33962 1.40472 1.43841 1.49033 1.49916 1.62576 1.71590 5.88803 5.91031 5.91856 8.83396 22.38014 22.39359 22.44156 22.44269 22.47407 22.51742 22.58168 22.60436 22.61158 31.46450 31.47354 31.50599 31.54041 31.54789 41.48948 41.51338 217.73781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H -0.018380 -0.252759 -0.249507 -0.338458 -0.330459 -0.118887 -0.009164 -0.022921 -0.437503 -0.305157 0.105495 0.104310 0.226701 -0.714223 -0.225185 -0.669251 -0.291283 0.270336 0.270173 0.232645 0.233145 0.369767 0.337488 0.225325 0.224719 0.231346 0.235015 0.235066 0.216878 0.232365 0.232367 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 Cl O O N N N N N C C C C C C C C C -0.018380 -0.252759 -0.249507 0.031310 0.007028 -0.118887 -0.009164 -0.022921 0.103006 0.160633 0.105495 0.104310 0.226701 -0.032834 0.244896 0.012358 -0.291283 0.00000 -1.87670600e+00 2.54096924e+00 -3.47588774e-03 2.08301250e+02 -7.56640650e+00 1.85589682e+02 2.76794160e-02 -9.16601850e-02 8.27780537e+01 -12.2293 -4.3650 -0.0031 -0.0021 -0.0020 2.1671 11.2361 30.6658 37.1417 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.0482 30.5252 37.0291 41.7111 59.1231 89.6269 99.1686 103.4809 145.1638 145.2028 185.3009 196.8130 202.9002 223.9186 241.5104 246.2703 267.0125 307.6409 319.7879 354.7545 400.5774 470.8897 546.5154 547.1579 553.2015 606.0231 637.6265 662.9537 670.2299 704.4647 717.5405 791.3316 796.7515 797.6485 809.0158 840.8118 885.4535 921.2013 939.9835 987.9824 1019.7754 1030.1469 1094.3314 1114.3588 1135.7471 1145.7289 1146.8278 1150.1459 1178.2990 1196.0324 1204.4889 1211.6997 1251.3233 1260.4572 1312.7393 1333.4061 1357.7527 1375.2673 1385.6901 1400.4842 1402.1821 1462.3619 1463.6330 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