Gaussian 09 GINC-KIMIK2101 CBGUSER 000146690 EM64L-G09RevD.01 20-Jul-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 256.13079999999985 0 1 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29503.inp" -scrdir="/scratch/" chk=000146690.chk nprocshared=8 mem=21GB #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 000146690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 19 13 17 11 12 9 9 8 10 12 11 12 22 16 17 11 20 21 14 15 18 23 19 24 19 25 18 26 27 1.3485 1.3588 1.2231 1.2233 1.2666 1.2665 1.341 1.4349 1.3927 1.3757 1.3809 1.0135 1.2927 1.396 1.517 1.0933 1.0934 1.3636 1.4337 1.4154 1.0812 1.3398 1.0877 1.4795 1.1025 1.3755 1.0808 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 20 2 2 7 3 3 6 1 1 14 13 13 18 13 13 19 8 8 19 1 1 9 14 14 17 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 10 12 12 12 22 22 16 5 17 17 11 20 21 20 21 21 7 10 10 6 7 7 14 15 15 18 23 23 19 24 24 19 25 25 9 18 18 17 26 26 16 27 27 105.9191 122.969 122.9688 114.0623 111.2971 124.3881 124.3147 113.4904 120.1347 119.9256 119.9397 99.9503 111.6889 111.6869 109.0167 109.0218 114.4385 126.7989 124.3383 108.8627 127.6219 126.5506 105.8275 111.9322 121.412 126.6558 105.4608 127.3906 127.1486 123.6738 116.4728 119.8508 121.7064 125.4273 112.8663 115.5151 110.5591 133.9258 106.1288 127.2405 126.6307 118.4745 123.4234 118.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 22 22 11 11 22 22 6 6 4 4 5 5 6 6 20 20 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 8 8 25 25 1 1 9 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 14 15 9 18 16 16 11 20 21 11 20 21 3 7 3 7 2 10 2 10 3 6 3 6 19 25 1 18 1 18 2 7 2 7 2 7 18 23 18 23 19 24 19 24 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 26 0.0076 179.976 179.9807 -0.0004 0.0047 179.995 179.9947 64.7934 -64.799 0.0035 -115.1977 115.2099 -0.0011 179.9906 179.9901 -0.0182 -179.9284 -0.0253 0.0771 179.9802 -179.9816 0.0266 0.013 -179.9788 -179.9927 -0.0477 -179.9789 -0.0035 0.0018 179.9773 179.9188 0.0128 -62.866 117.228 62.7039 -117.2022 -0.0114 179.998 -179.9778 0.0316 1.9085 -178.6772 -178.128 1.2863 0.0105 -179.9927 -179.9989 -0.0021 179.2603 -0.3962 -0.1351 -179.7917 179.9469 -0.3781 -0.0044 179.6706 -0.0064 179.9968 -179.9827 0.0205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44974 LenC2= 6670 LenP2D= 21940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.57D-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 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00984 0.01037 0.01277 0.01514 0.01610 0.01745 0.01785 0.01832 0.01912 0.01986 0.01993 0.02033 0.02076 0.02107 0.02142 0.02232 0.02294 0.02307 0.02431 0.02885 0.03123 0.05447 0.07101 0.08637 0.09698 0.09933 0.13735 0.15927 0.16000 0.16001 0.16003 0.16032 0.18328 0.21833 0.22017 0.22088 0.23336 0.23785 0.24197 0.24704 0.24935 0.24997 0.25000 0.25004 0.25117 0.27759 0.30048 0.32729 0.33663 0.34428 0.34450 0.35069 0.35452 0.35533 0.35888 0.35914 0.37404 0.40594 0.40716 0.42853 0.44394 0.45164 0.45546 0.46453 0.46865 0.48991 0.50586 0.50717 0.57157 0.62453 0.75450 0.76311 0.77219 0.93595 0.93867 RFO step: Lambda=-1.27635793D-06. 1 2 3 0.00082756 0.00000150 0.00000000 0.00000474 0.00000463 0.00000463 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.67350 2.64506 2.36152 2.34512 2.45966 2.44349 2.58862 2.80179 2.69518 2.64190 2.70130 1.92944 2.51253 2.70696 2.91234 2.08994 2.08996 2.66066 2.71283 2.69938 2.05626 2.60862 2.07392 2.72598 2.08907 2.63259 2.05342 2.07173 1.84771 2.24063 2.08392 1.95863 1.99953 2.16802 2.11563 2.06757 2.18602 2.02177 2.07540 1.79995 1.95874 1.95865 1.92274 1.92299 1.89924 2.22411 2.21522 1.84385 2.25082 2.20954 1.82282 1.90254 2.07164 2.30901 1.88066 2.18957 2.21295 2.17773 2.00673 2.09872 2.06496 2.15634 2.06188 2.06175 1.94084 2.28060 1.85303 2.24106 2.18909 2.14349 2.10056 2.03914 -0.00015 -3.14127 -3.14144 -0.00009 -0.00018 -3.14144 3.14156 1.07272 -1.07253 -0.00034 -2.06919 2.06875 0.00087 3.14069 -3.14044 -0.00062 -3.14027 -0.00173 0.00159 3.14013 3.14138 0.00151 -0.00047 -3.14034 -3.14056 -0.00031 3.14113 -0.00016 -0.00008 -3.14137 3.13975 0.00119 -1.04966 2.09497 1.04597 -2.09259 0.00032 -3.14155 3.14137 -0.00051 0.00034 -3.14137 -3.14065 0.00082 -0.00037 3.14143 3.14151 0.00013 3.14132 -0.00011 -0.00014 -3.14158 3.14102 -0.00073 0.00069 -3.14105 0.00029 -3.14150 -3.14159 -0.00020 0.00030 -0.00030 0.00010 0.00017 -0.00005 -0.00001 0.00004 -0.00005 0.00002 0.00009 0.00002 0.00002 -0.00033 0.00012 0.00013 0.00001 -0.00001 -0.00008 0.00008 0.00019 0.00001 0.00001 0.00002 0.00011 0.00005 0.00005 -0.00001 0.00000 0.00008 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00004 0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00003 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 -0.00011 -0.00002 0.00013 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00007 -0.00008 0.00003 0.00005 -0.00009 -0.00005 0.00000 0.00005 -0.00010 0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00004 -0.00005 0.00003 -0.00005 0.00003 -0.00004 0.00007 -0.00005 0.00006 0.00001 -0.00006 0.00003 -0.00005 -0.00005 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00006 -0.00005 0.00006 -0.00005 0.00005 -0.00006 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00047 0.00023 -0.00016 -0.00013 -0.00004 -0.00005 -0.00001 -0.00003 -0.00013 -0.00018 -0.00016 -0.00004 0.00013 -0.00010 -0.00025 -0.00003 -0.00005 -0.00005 -0.00014 -0.00021 -0.00009 -0.00018 -0.00005 -0.00012 -0.00017 -0.00025 -0.00003 -0.00006 0.00015 0.00001 -0.00002 0.00001 -0.00011 0.00012 -0.00001 0.00023 -0.00022 0.00021 -0.00008 -0.00012 -0.00008 -0.00005 0.00019 0.00009 -0.00003 -0.00017 0.00000 0.00018 0.00001 -0.00005 0.00004 -0.00002 0.00031 -0.00029 -0.00003 -0.00003 0.00006 -0.00008 0.00009 0.00000 0.00011 -0.00011 0.00000 0.00005 -0.00027 0.00022 0.00017 -0.00001 -0.00016 0.00009 -0.00015 0.00006 0.00012 0.00014 0.00002 0.00000 0.00012 -0.00004 -0.00001 -0.00013 0.00000 0.00013 0.00001 0.00015 -0.00036 0.00041 -0.00049 0.00028 -0.00060 0.00075 -0.00070 0.00064 0.00009 -0.00066 0.00019 -0.00056 -0.00058 0.00013 -0.00020 -0.00018 0.00009 0.00012 0.00083 -0.00051 0.00077 -0.00057 0.00091 -0.00042 -0.00020 -0.00006 -0.00022 -0.00008 0.00018 0.00022 0.00020 0.00024 0.00019 0.00007 0.00005 -0.00007 0.00006 0.00005 0.00002 0.00000 0.00042 0.00044 -0.00025 -0.00024 -0.00012 0.00000 -0.00014 -0.00002 0.00141 -0.00091 0.00029 0.00027 0.00001 -0.00001 0.00007 -0.00013 0.00018 0.00032 0.00024 0.00008 -0.00042 0.00029 0.00057 0.00007 0.00004 -0.00014 0.00027 0.00059 0.00014 0.00025 0.00010 0.00035 0.00032 0.00039 0.00002 0.00008 -0.00012 -0.00013 0.00003 0.00010 0.00014 -0.00024 0.00010 -0.00036 0.00032 -0.00035 0.00002 0.00012 0.00015 0.00024 -0.00022 -0.00058 0.00026 0.00035 -0.00006 -0.00028 -0.00002 0.00010 -0.00007 -0.00028 -0.00069 0.00098 0.00025 0.00000 -0.00025 0.00017 -0.00010 -0.00007 -0.00015 0.00039 -0.00024 0.00004 0.00057 -0.00061 -0.00042 0.00000 0.00043 -0.00041 0.00050 -0.00009 0.00007 -0.00032 -0.00009 0.00012 0.00033 -0.00014 0.00004 0.00016 -0.00047 0.00049 0.00061 -0.00002 -0.00139 0.00138 -0.00179 0.00097 -0.00203 0.00263 -0.00241 0.00225 0.00037 -0.00231 0.00073 -0.00195 -0.00096 0.00032 0.00041 0.00016 0.00002 -0.00024 0.00284 -0.00179 0.00297 -0.00166 0.00277 -0.00185 -0.00022 -0.00008 0.00023 0.00038 -0.00051 -0.00042 -0.00100 -0.00091 0.00029 0.00014 0.00014 -0.00001 0.00020 0.00005 0.00011 -0.00004 0.00050 0.00064 -0.00071 -0.00057 -0.00025 -0.00011 -0.00001 0.00013 0.00094 -0.00068 0.00013 0.00014 -0.00003 -0.00006 0.00006 -0.00016 0.00005 0.00015 0.00007 0.00003 -0.00029 0.00020 0.00032 0.00003 -0.00001 -0.00020 0.00014 0.00038 0.00006 0.00007 0.00005 0.00023 0.00015 0.00014 -0.00001 0.00001 0.00004 -0.00012 0.00001 0.00011 0.00003 -0.00012 0.00009 -0.00013 0.00013 -0.00011 -0.00003 0.00000 0.00007 0.00019 -0.00003 -0.00049 0.00023 0.00017 -0.00006 -0.00010 -0.00001 0.00004 -0.00003 -0.00031 -0.00038 0.00069 0.00022 -0.00003 -0.00019 0.00009 -0.00001 -0.00007 -0.00004 0.00028 -0.00024 0.00009 0.00030 -0.00039 -0.00025 -0.00001 0.00026 -0.00032 0.00035 -0.00003 0.00019 -0.00018 -0.00007 0.00012 0.00045 -0.00018 0.00003 0.00003 -0.00047 0.00062 0.00062 0.00013 -0.00175 0.00179 -0.00228 0.00126 -0.00263 0.00337 -0.00311 0.00289 0.00046 -0.00297 0.00092 -0.00250 -0.00154 0.00045 0.00021 -0.00002 0.00011 -0.00012 0.00367 -0.00229 0.00374 -0.00222 0.00369 -0.00228 -0.00042 -0.00013 0.00002 0.00030 -0.00033 -0.00020 -0.00080 -0.00067 0.00048 0.00021 0.00019 -0.00008 0.00026 0.00010 0.00012 -0.00004 0.00092 0.00108 -0.00096 -0.00080 -0.00037 -0.00011 -0.00015 0.00011 2.67444 2.64438 2.36165 2.34526 2.45964 2.44344 2.58868 2.80163 2.69523 2.64205 2.70137 1.92947 2.51224 2.70716 2.91266 2.08998 2.08996 2.66047 2.71296 2.69976 2.05631 2.60869 2.07397 2.72621 2.08923 2.63273 2.05341 2.07175 1.84775 2.24052 2.08393 1.95874 1.99956 2.16790 2.11573 2.06744 2.18615 2.02166 2.07537 1.79995 1.95881 1.95884 1.92271 1.92249 1.89946 2.22428 2.21516 1.84375 2.25081 2.20959 1.82279 1.90223 2.07126 2.30970 1.88088 2.18954 2.21276 2.17781 2.00672 2.09865 2.06492 2.15662 2.06164 2.06184 1.94115 2.28020 1.85278 2.24105 2.18935 2.14317 2.10091 2.03911 0.00004 -3.14145 -3.14151 0.00002 0.00027 3.14156 3.14159 1.07275 -1.07300 0.00028 -2.06856 2.06887 -0.00087 -3.14071 3.14047 0.00063 3.14028 0.00164 -0.00152 -3.14017 -3.14135 -0.00146 0.00045 3.14034 3.14108 0.00014 3.14134 -0.00019 0.00003 -3.14149 -3.13976 -0.00110 -1.04592 2.09274 1.04965 -2.09487 -0.00009 3.14150 3.14138 -0.00021 0.00002 -3.14157 -3.14145 0.00015 0.00011 -3.14155 -3.14149 0.00004 3.14158 -0.00001 -0.00002 3.14157 -3.14125 0.00035 -0.00026 3.14133 -0.00008 3.14157 3.14145 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000067 0.004975 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.283822e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 9 10 10 10 13 13 14 14 15 15 16 16 17 18 19 13 17 11 12 9 9 8 10 12 11 12 22 16 17 11 20 21 14 15 18 23 19 24 19 25 18 26 27 1.4148 1.3997 1.2497 1.241 1.3016 1.293 1.3698 1.4826 1.4262 1.398 1.4295 1.021 1.3296 1.4325 1.5411 1.106 1.106 1.408 1.4356 1.4285 1.0881 1.3804 1.0975 1.4425 1.1055 1.3931 1.0866 1.0963 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 13 8 8 10 11 11 12 6 4 4 5 6 6 6 11 11 20 2 2 7 3 3 6 1 1 14 13 13 18 13 13 19 8 8 19 1 1 9 14 14 17 15 15 16 1 6 6 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 17 10 12 12 12 22 22 16 5 17 17 11 20 21 20 21 21 7 10 10 6 7 7 14 15 15 18 23 23 19 24 24 19 25 25 9 18 18 17 26 26 16 27 27 105.8661 128.3788 119.3997 112.2215 114.5646 124.2186 121.2169 118.4633 125.2495 115.8388 118.9117 103.1293 112.2277 112.2225 110.1649 110.179 108.8182 127.4322 126.9228 105.6447 128.9625 126.5976 104.4398 109.0072 118.696 132.2967 107.7537 125.4533 126.7929 124.7746 114.9773 120.2481 118.3136 123.5494 118.137 118.1295 111.202 130.6685 106.171 128.4036 125.4255 122.8128 120.353 116.8342 -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 = 0.0001|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 17 17 13 13 10 12 8 8 8 12 12 12 8 8 10 10 12 12 22 22 11 11 22 22 6 6 4 4 5 5 6 6 20 20 21 21 1 1 15 15 1 1 14 14 13 13 23 23 13 13 24 24 8 8 25 25 1 1 9 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 17 17 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 16 16 17 17 17 17 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 14 15 9 18 16 16 11 20 21 11 20 21 3 7 3 7 2 10 2 10 3 6 3 6 19 25 1 18 1 18 2 7 2 7 2 7 18 23 18 23 19 24 19 24 17 26 17 26 16 27 16 27 15 27 15 27 14 26 14 -0.0084 -179.9818 -179.9912 -0.0053 -0.0105 180.0086 179.9983 61.4623 -61.4516 -0.0197 -118.5556 118.5305 0.0501 -180.0517 180.0663 -0.0356 180.0756 -0.0993 0.0909 -180.084 -180.0121 0.0866 -0.0269 180.0717 180.0591 -0.018 179.9734 -0.0093 -0.0046 -179.9873 -180.1054 0.0683 -60.1409 120.0328 59.9295 -119.8968 0.0186 180.0023 179.987 -0.0293 0.0197 -179.9874 -179.9463 0.0467 -0.0213 -180.0094 -180.0047 0.0072 179.9844 -0.0065 -0.0082 180.0008 -180.0331 -0.0419 0.0398 180.031 0.0166 180.0051 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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|-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 0 256.13079999999985 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.367703 0.000000 7.807236 4.589164 0.000000 3.497055 12.863892 11.021742 0.000000 2.616572 11.556224 9.165680 2.195193 0.000000 6.457446 3.449390 2.348583 9.902615 8.353459 0.000000 8.669164 2.324653 2.327022 12.104905 10.498819 2.212533 0.000000 5.201628 4.722005 2.873388 8.607796 7.016847 1.340970 3.502131 0.000000 2.330084 11.677410 9.755480 1.266560 1.266513 8.660318 10.857273 7.356912 0.000000 6.959982 2.427015 3.552039 10.456760 9.130537 1.434892 2.354408 2.439528 9.260011 0.000000 8.427428 1.223053 3.454627 11.919459 10.507802 2.261093 1.375670 3.570650 10.706839 1.517023 0.000000 7.594379 3.456226 1.223267 10.962365 9.262054 1.392671 1.380855 2.402142 9.702520 2.372342 2.275767 0.000000 1.348541 8.559724 7.665991 4.466808 3.944242 5.978419 8.167147 4.863136 3.459114 6.220738 7.730238 7.246384 0.000000 2.247570 9.404663 8.937268 4.303073 4.468745 7.117139 9.260462 6.092622 3.617439 7.171739 8.687953 8.435896 1.363581 0.000000 2.426794 7.127009 6.470438 5.828227 4.982317 4.622295 6.784253 3.607507 4.734697 4.790087 6.302001 5.936594 1.433685 2.499808 0.000000 4.356378 5.063888 4.144573 7.845643 6.499559 2.202531 4.389088 1.292691 6.634521 2.637139 4.074082 3.517763 3.779471 4.922419 2.423685 0.000000 1.358791 10.621073 9.161486 2.305892 2.306015 7.796955 10.009484 6.554477 1.396002 8.234763 9.720691 8.950191 2.161030 2.230932 3.534883 5.665631 0.000000 2.247446 10.693185 9.817689 2.983997 3.640712 8.189572 10.378193 7.055090 2.550492 8.396434 9.911406 9.447662 2.211726 1.415405 3.614605 5.991073 1.375501 0.000000 2.879891 6.528718 5.226361 6.366285 5.070796 3.602440 5.813466 2.422867 5.156486 4.105933 5.553577 4.818160 2.445559 3.717801 1.339836 1.479497 4.201709 4.632340 0.000000 6.833356 2.775980 4.211847 10.306442 9.086467 2.100923 3.060679 2.814684 9.139173 1.093339 2.139545 3.088996 6.013727 6.882861 4.600621 2.723282 8.062949 8.140018 4.081441 0.000000 6.835471 2.775131 4.211994 10.303392 9.093772 2.100928 3.060584 2.814710 9.139600 1.093377 2.139638 3.089085 6.009472 6.869616 4.601102 2.723276 8.059619 8.128654 4.081521 1.838478 0.000000 9.629153 2.684546 2.684674 13.041303 11.379519 3.190291 1.013549 4.435495 11.787148 3.332937 2.120083 2.124151 9.163424 10.269221 7.788522 5.383978 10.975934 11.374946 6.790299 3.985718 3.985509 0.000000 3.289608 9.259792 9.325631 5.222757 5.544463 7.331095 9.384975 6.452442 4.649091 7.171412 8.666714 8.697842 2.195172 1.081175 2.890738 5.201698 3.281865 2.240660 4.219571 6.817716 6.798116 10.398418 0.000000 3.374185 6.673272 6.751704 6.610435 5.979254 4.658182 6.688179 3.901034 5.604962 4.492120 5.999297 6.038966 2.151511 2.735381 1.087747 2.611165 4.307480 4.071201 2.104561 4.199455 4.201251 7.701618 2.697705 0.000000 4.843848 4.575415 4.743866 8.324579 7.204627 2.488477 4.436044 2.130497 7.172248 2.265725 3.782580 3.880695 3.985146 4.906523 2.551856 1.102549 6.057877 6.139595 2.161539 2.161509 2.162083 5.449022 4.951660 2.255129 0.000000 3.288742 11.642306 10.895361 2.964220 4.221147 9.236146 11.414162 8.121678 2.992023 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.87951 -18.79192 -18.79128 -18.78706 -18.77496 -14.21909 -14.10639 -14.08248 -14.07601 -10.06710 -10.05460 -10.03089 -10.00764 -9.99000 -9.96954 -9.95953 -9.94952 -9.94728 -9.94531 -1.14277 -1.10487 -1.05300 -1.01376 -0.98947 -0.96281 -0.93141 -0.83252 -0.80722 -0.79756 -0.76429 -0.73312 -0.68676 -0.64372 -0.62038 -0.60851 -0.58328 -0.55368 -0.54144 -0.52784 -0.52188 -0.51689 -0.50253 -0.49160 -0.46673 -0.45068 -0.44726 -0.44444 -0.43606 -0.42372 -0.41833 -0.41304 -0.40720 -0.39880 -0.39111 -0.37058 -0.37036 -0.36257 -0.32265 -0.30302 -0.28276 -0.27808 -0.26777 -0.26408 -0.26222 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-7.6603 0.0309 8.3800 -138.4417 -119.6332 -106.3272 23.9939 -0.2235 -0.0780 -16.9743 1.8341 15.1402 23.9939 -0.2235 -0.0780 212.8120 -46.7043 -0.1777 -61.3727 -45.7630 1.2503 3.1047 8.0854 0.2995 -0.5307 -12783.3293 -1194.7971 -106.8530 1287.6491 4.0855 58.8393 -1.3441 1.0181 0.3221 -2451.7974 -1826.1533 -206.8991 -3.4268 -2.9080 -30.8352 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 0 256.13079999999985 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.769918 0.000000 7.485795 4.715303 0.000000 3.586351 13.344370 10.664895 0.000000 2.719443 11.837981 8.666227 2.304080 0.000000 6.453422 3.588546 2.408335 9.957089 8.307072 0.000000 8.670700 2.374864 2.387181 12.123934 10.352416 2.257048 0.000000 5.111331 4.911478 2.888081 8.592791 6.944391 1.369840 3.559833 0.000000 2.429346 12.113439 9.363402 1.301598 1.293041 8.688935 10.839681 7.321298 0.000000 7.270688 2.500143 3.622382 10.847901 9.393346 1.482645 2.343431 2.568386 9.623916 0.000000 8.688545 1.249664 3.564877 12.241097 10.662361 2.368842 1.398034 3.718686 10.991704 1.541142 0.000000 7.445140 3.581606 1.240986 10.822998 8.983090 1.426228 1.429464 2.414277 9.529198 2.414909 2.378959 0.000000 1.414755 9.141627 7.563915 4.557559 4.104761 6.109795 8.366843 4.876096 3.598150 6.662597 8.162012 7.289474 0.000000 2.298125 10.239251 8.952093 4.266481 4.554219 7.394697 9.645295 6.214812 3.669682 7.806135 9.333826 8.627259 1.407963 0.000000 2.452096 7.716144 6.479435 5.916476 5.118315 4.797229 7.045303 3.659392 4.855138 5.247661 6.760654 6.057908 1.435565 2.600703 0.000000 4.346699 5.423666 4.213501 7.926023 6.561952 2.319543 4.566821 1.329574 6.712037 2.924028 4.368672 3.622789 3.821675 5.078474 2.478829 0.000000 1.399703 11.131722 8.852219 2.317618 2.348377 7.849767 10.070161 6.510583 1.432464 8.631676 10.068480 8.841826 2.245763 2.256026 3.601818 5.710724 0.000000 2.304415 11.425696 9.676071 2.909880 3.685604 8.376987 10.632197 7.106809 2.567810 8.951913 10.453159 9.507637 2.291150 1.428450 3.709633 6.106910 1.393106 0.000000 2.904178 6.866017 5.127137 6.484909 5.200389 3.637657 5.891158 2.380755 5.279503 4.366541 5.798149 4.794519 2.495381 3.844925 1.380423 1.442525 4.271819 4.741486 0.000000 7.231635 2.861578 4.321476 10.799332 9.466963 2.159154 3.094572 2.953222 9.610258 1.105951 2.184802 3.168447 6.516320 7.578190 5.101391 3.006858 8.553163 8.774948 4.382188 0.000000 7.232404 2.860645 4.320804 10.800155 9.467754 2.159098 3.093790 2.953087 9.611020 1.105961 2.184989 3.168239 6.517076 7.578829 5.102063 3.006790 8.553891 8.775660 4.382611 1.798712 0.000000 9.565885 2.735785 2.701306 12.966387 11.117780 3.230793 1.021013 4.475971 11.673285 3.335069 2.145316 2.144456 9.327085 10.624646 8.027991 5.550141 10.964886 11.578237 6.839142 4.035535 4.034270 0.000000 3.345979 10.282047 9.489661 5.165125 5.633375 7.724328 9.937760 6.658222 4.699371 7.935938 9.477046 9.036934 2.223435 1.088125 3.010330 5.419087 3.312554 2.255292 4.373758 7.629210 7.629778 10.941362 0.000000 3.412698 7.458429 6.931262 6.693027 6.123982 4.961640 7.133968 4.043610 5.733692 5.094551 6.635664 6.328088 2.143786 2.846881 1.097470 2.727802 4.387859 4.181785 2.153213 4.829652 4.830355 8.146307 2.841387 0.000000 4.966187 5.016861 4.858553 8.539290 7.387832 2.608778 4.671992 2.148139 7.388997 2.598278 4.138073 4.031077 4.153246 5.224253 2.718224 1.105491 6.252672 6.421908 2.192497 2.477212 2.477492 5.691374 5.341657 2.501818 0.000000 3.345837 12.453491 10.760029 2.808436 4.222845 9.452531 11.708861 8.189997 2.963297 9.992283 11.503048 10.592815 3.349895 2.269282 4.744711 7.171564 2.208256 1.086622 5.820411 9.788251 9.788950 12.659112 2.755233 5.113886 7.439158 0.000000 2.597426 7.413084 4.913727 6.018708 4.437739 3.942727 6.111968 2.575212 4.746298 4.956071 6.260920 4.853357 2.763046 4.169987 2.153362 2.170382 3.990050 4.765333 1.096314 5.080858 5.081225 6.983162 4.905436 3.126350 3.140068 5.847613 0.000000 1.0941534 0.1034750 0.0945925 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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8515 NPrTT= 44974 LenC2= 6591 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.77D-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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -979.110607588092 -979.134667165351 -0.024059577258 -976.730762498677 2.403904666674 -979.211259922890 -2.480497424213 -979.582161722098 -0.370901799208 -979.582567577993 -0.000405855896 -979.556992629640 0.025574948353 -979.645124757083 -0.088132127443 -979.646033661527 -0.000908904444 -979.646155566423 -0.000121904896 -979.646221441288 -0.000065874865 -979.646227316054 -0.000005874766 -979.646150684483 0.000076631571 -979.646144795958 0.000005888524 -979.646151141282 -0.000006345324 -979.646151580256 -0.000000438974 -979.646151702029 -0.000000121773 -979.646151714343 -0.000000012314 -979.646151717494 -0.000000003151 -979.646151717815 -0.000000000321 -979.646151717831 -0.000000000016 -979.646151717842 -0.000000000011 -979.646151718 22 9.771493925504e+02 -4.843291888750e+03 1.610687337444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886745. IVT= 148796 IEndB= 148796 NGot= 2818572288 MDV= 2591120312 LenX= 2591120312 LenY= 2591077435 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. 1.33667524e+00 -3.01379581e+00 1.21452595e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015531694 0.034114672 -0.000530429 0.031791097 -0.032833895 -0.000300743 -0.002163056 0.035584707 0.000320018 -0.039935323 -0.026326829 0.000793355 0.029608859 0.031574126 -0.000802693 -0.001183435 0.000340478 0.000014208 0.013720703 -0.008804856 -0.000128929 -0.003588993 0.027829399 0.000279370 -0.009985611 0.014602732 -0.000080945 0.021257705 0.004373470 0.000017197 -0.001806123 -0.008516782 0.000098735 -0.009564835 0.016088883 0.000155393 0.055805024 -0.021553734 -0.000920167 -0.023548279 -0.022344387 0.000323861 -0.021597653 -0.009743302 0.000399037 -0.060401871 -0.015274063 -0.000578066 -0.014595936 -0.004275195 0.000294026 -0.021583524 -0.014510267 0.000482167 0.050975206 0.017521663 0.000226883 -0.003774830 -0.009548981 -0.002035824 -0.003736213 -0.009578761 0.001829496 0.003776108 0.003478611 0.000032756 0.001603123 -0.003194607 0.000032522 -0.000615904 -0.006283036 0.000027571 0.002100260 0.000396311 0.000000385 -0.004674219 -0.000028199 0.000064734 -0.003413971 0.006911844 -0.000013917 0.060401871 0.017379938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.679239593643 -979.680089469722 -0.000849876079 -979.680021383741 0.000068085981 -979.680108057179 -0.000086673438 -979.680103977193 0.000004079986 -979.680108651221 -0.000004674028 -979.680162765956 -0.000054114735 -979.680162439223 0.000000326733 -979.680162801330 -0.000000362107 -979.680162808182 -0.000000006852 -979.680162940487 -0.000000132305 -979.680162946120 -0.000000005633 -979.680162946642 -0.000000000523 -979.680162946676 -0.000000000034 -979.680162946712 -0.000000000035 -979.680162947 15 9.755688748677e+02 -4.785762896240e+03 1.583154328941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886745. IVT= 148796 IEndB= 148796 NGot= 2818572288 MDV= 2591120312 LenX= 2591120312 LenY= 2591077435 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.872378 -18.799933 -18.797667 -18.791981 -18.784024 -14.217232 -14.113967 -14.084502 -14.080116 -10.073771 -10.061211 -10.031721 -10.012892 -9.996699 -9.976511 -9.961022 -9.956448 -9.953909 -9.950459 -1.111797 -1.064149 -1.030782 -0.999361 -0.972108 -0.952386 -0.913781 -0.822785 -0.788114 -0.783745 -0.749983 -0.723761 -0.680412 -0.634997 -0.613004 -0.592168 -0.576555 -0.549295 -0.533543 -0.520443 -0.510570 -0.497299 -0.493537 -0.481850 -0.455564 -0.448423 -0.444998 -0.440560 -0.426473 -0.412877 -0.412528 -0.410114 -0.402338 -0.399582 -0.395280 -0.373901 -0.360503 -0.358997 -0.316920 -0.296375 -0.281873 -0.278564 -0.267304 -0.266868 -0.263707 -0.257375 -0.246987 -0.238445 -0.217258 -0.150208 -0.114474 -0.088222 -0.048324 -0.019583 -0.010764 0.013113 0.024297 0.031884 0.043779 0.051686 0.065720 0.068134 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193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 1.13241 0.85922 0.96164 0.89220 1.03844 1.14666 1.23078 0.22371 0.29960 0.44075 1.13255 0.85912 0.98091 0.85093 1.14399 1.21321 1.01128 0.28167 0.35784 0.35674 1.13256 0.85911 0.98362 0.84095 1.29441 1.04186 1.03467 0.41206 0.21379 0.36263 1.13278 0.85882 0.99182 0.93575 0.86400 1.35247 1.06169 0.18693 0.45250 0.38163 1.13279 0.85878 0.99446 0.93462 1.25876 0.97287 1.04397 0.38818 0.24093 0.37097 1.15922 0.83107 0.82999 0.69731 0.91668 0.95665 1.18976 0.09522 0.10603 0.41536 1.15918 0.83108 0.83150 0.72178 0.98797 0.98354 1.14912 0.18440 0.08465 0.47321 1.15995 0.83005 0.90659 0.79648 0.83099 1.16488 0.85575 -0.06400 0.20512 0.26239 1.15960 0.83055 0.89001 0.62986 0.96521 0.97577 0.98973 0.06792 0.12963 0.31275 1.17425 0.81424 0.73618 0.66391 0.85098 0.84175 0.97655 0.07890 0.08870 0.23674 1.17454 0.81414 0.79322 0.21940 0.90389 0.84291 0.73598 0.10463 0.08475 0.15463 1.17447 0.81447 0.79716 0.08880 0.83437 0.87426 0.78932 0.15662 0.04620 0.14869 1.17449 0.81392 0.78169 0.33209 0.95290 0.73826 0.83218 -0.12213 -0.11565 0.20042 1.17433 0.81419 0.75157 0.53412 0.88178 0.95380 0.79865 0.01815 0.17374 0.25838 1.17433 0.81407 0.75198 0.53399 0.89861 0.94665 0.78562 0.05460 0.11323 0.26299 1.17436 0.81419 0.76983 0.47453 0.91430 0.89855 0.79522 -0.00861 0.14313 0.25077 1.17434 0.81412 0.77904 0.24754 0.72695 0.88985 0.92181 -0.00992 -0.01793 0.20219 1.17437 0.81418 0.75961 0.51009 0.96797 0.88463 0.76816 0.14407 0.05851 0.22070 1.17442 0.81402 0.76167 0.52851 0.90671 0.96391 0.72835 0.02676 0.07790 0.19728 0.50403 0.21524 0.50401 0.21510 0.47959 0.15817 0.50878 0.22160 0.51134 0.24949 0.51418 0.26862 0.50417 0.20036 0.50579 0.19896 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N N N C C C C C C C C C C H H H H H H H H -0.225412 -0.188252 -0.175650 -0.218393 -0.196331 -0.197291 -0.406427 0.051802 0.048975 -0.462211 0.171909 0.275643 0.411859 -0.358691 -0.336064 -0.226262 0.272015 -0.302284 -0.179523 0.280735 0.280888 0.362240 0.269624 0.239176 0.217200 0.295471 0.295253 0.00000 1.24806125e+00 -3.13387952e+00 -4.99310065e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1723 -7.9655 -0.0127 8.5740 -137.5245 -115.6159 -107.5907 26.3789 0.0547 -0.0524 -17.2808 4.6278 12.6530 26.3789 0.0547 -0.0524 107.3354 -62.5073 -0.4618 -28.7443 -37.9722 -0.2948 3.3766 6.7346 -0.2091 0.0438 -13713.3897 -1256.0205 -108.8639 1524.8015 11.1404 80.9134 -0.8448 6.6280 -0.4417 -2388.4670 -1918.0286 -220.3383 -2.3555 2.6044 -28.5426 0 -979.6801629 7.372E-9 1.491E-4 -12.8478508,3.4406438,9.407207,19.6120347,0.0406936,-0.0389454 C01 [X(C10H8N4O5)] 1.2480612 -3.1338795 -0.0049931 @ -0.000468021 0.000210492 0.000001529 0.000068290 -0.000070631 -0.000133253 -0.000042711 0.000162143 -0.000075564 0.000050538 -0.000022854 0.000019418 0.000024928 -0.000023630 0.000018311 0.000103296 -0.000034764 -0.000035253 -0.000059541 0.000095329 -0.000163618 -0.000243134 -0.000267103 -0.000013940 -0.000184082 0.000119909 -0.000051885 -0.000274671 -0.000026007 -0.000135199 0.000111153 -0.000006560 0.000381662 0.000022615 -0.000126418 0.000220600 0.000075598 -0.000448391 0.000039055 0.000206173 0.000070911 -0.000049358 0.000121347 0.000033365 -0.000000147 0.000358713 0.000307743 -0.000097182 0.000511823 0.000002723 -0.000013296 -0.000299031 0.000060500 0.000034373 -0.000175829 0.000052313 0.000045253 0.000014658 0.000010660 -0.000021166 0.000069930 0.000025443 0.000019802 0.000027373 -0.000012513 -0.000022747 -0.000022988 -0.000009639 0.000000380 0.000003859 -0.000014888 0.000005213 -0.000049778 -0.000073607 0.000026457 0.000016396 -0.000024442 0.000001920 0.000033097 0.000009916 -0.000001365 256.13079999999985 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000146690 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H8N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2689.inp" -scrdir="/scratch/" chk=000146690-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000496 0.000149 0.006515 0.002722 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.094406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.3594561523 206 488 206 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.769918 0.000000 7.485795 4.715304 0.000000 3.586351 13.344371 10.664896 0.000000 2.719442 11.837982 8.666227 2.304080 0.000000 6.453422 3.588547 2.408335 9.957089 8.307072 0.000000 8.670700 2.374865 2.387181 12.123935 10.352416 2.257049 0.000000 5.111331 4.911479 2.888082 8.592792 6.944391 1.369840 3.559834 0.000000 2.429346 12.113440 9.363402 1.301599 1.293041 8.688935 10.839681 7.321298 0.000000 7.270688 2.500144 3.622382 10.847901 9.393345 1.482645 2.343432 2.568385 9.623916 0.000000 8.688545 1.249664 3.564877 12.241097 10.662361 2.368842 1.398034 3.718686 10.991704 1.541143 0.000000 7.445140 3.581607 1.240986 10.822998 8.983089 1.426228 1.429465 2.414277 9.529197 2.414909 2.378959 0.000000 1.414755 9.141628 7.563916 4.557559 4.104762 6.109795 8.366843 4.876096 3.598151 6.662596 8.162012 7.289473 0.000000 2.298126 10.239252 8.952094 4.266481 4.554219 7.394697 9.645296 6.214812 3.669682 7.806135 9.333826 8.627259 1.407963 0.000000 2.452096 7.716144 6.479435 5.916477 5.118316 4.797229 7.045303 3.659391 4.855138 5.247661 6.760654 6.057908 1.435565 2.600703 0.000000 4.346699 5.423667 4.213502 7.926023 6.561952 2.319543 4.566822 1.329575 6.712037 2.924028 4.368672 3.622789 3.821675 5.078474 2.478829 0.000000 1.399704 11.131723 8.852219 2.317618 2.348376 7.849767 10.070162 6.510583 1.432463 8.631675 10.068480 8.841826 2.245764 2.256027 3.601819 5.710724 0.000000 2.304415 11.425696 9.676071 2.909880 3.685604 8.376987 10.632197 7.106808 2.567810 8.951912 10.453159 9.507636 2.291150 1.428451 3.709633 6.106909 1.393106 0.000000 2.904178 6.866017 5.127137 6.484909 5.200389 3.637657 5.891158 2.380755 5.279503 4.366541 5.798149 4.794519 2.495381 3.844925 1.380423 1.442525 4.271819 4.741485 0.000000 7.231635 2.861579 4.321477 10.799332 9.466963 2.159155 3.094573 2.953223 9.610258 1.105952 2.184802 3.168447 6.516320 7.578190 5.101390 3.006858 8.553164 8.774948 4.382188 0.000000 7.232405 2.860645 4.320805 10.800155 9.467755 2.159099 3.093790 2.953087 9.611020 1.105961 2.184989 3.168239 6.517076 7.578830 5.102063 3.006790 8.553892 8.775661 4.382612 1.798712 0.000000 9.565884 2.735786 2.701306 12.966387 11.117780 3.230793 1.021012 4.475971 11.673285 3.335069 2.145316 2.144457 9.327085 10.624645 8.027990 5.550141 10.964886 11.578237 6.839141 4.035536 4.034270 0.000000 3.345979 10.282047 9.489661 5.165125 5.633375 7.724328 9.937760 6.658222 4.699371 7.935937 9.477046 9.036933 2.223435 1.088124 3.010330 5.419086 3.312554 2.255293 4.373758 7.629209 7.629778 10.941362 0.000000 3.412698 7.458429 6.931262 6.693027 6.123982 4.961640 7.133968 4.043609 5.733692 5.094550 6.635664 6.328087 2.143786 2.846881 1.097469 2.727800 4.387860 4.181785 2.153212 4.829652 4.830355 8.146307 2.841387 0.000000 4.966187 5.016861 4.858554 8.539290 7.387831 2.608778 4.671992 2.148138 7.388996 2.598278 4.138073 4.031077 4.153246 5.224253 2.718223 1.105490 6.252672 6.421908 2.192497 2.477212 2.477493 5.691374 5.341657 2.501817 0.000000 3.345838 12.453492 10.760030 2.808436 4.222844 9.452531 11.708862 8.189997 2.963297 9.992283 11.503048 10.592815 3.349896 2.269283 4.744711 7.171564 2.208256 1.086622 5.820411 9.788251 9.788951 12.659112 2.755233 5.113886 7.439158 0.000000 2.597426 7.413084 4.913728 6.018708 4.437739 3.942726 6.111968 2.575211 4.746298 4.956070 6.260920 4.853356 2.763046 4.169988 2.153362 2.170382 3.990050 4.765333 1.096314 5.080858 5.081225 6.983161 4.905435 3.126350 3.140068 5.847613 0.000000 C10H8N4O5 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 0 256.13079999999985 AuxInfo=1/0/N:19,15,14,18,16,10,13,11,17,12,8,7,6,9,2,3,4,5,1/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.2,15.1,16.1,17.1,18.1/rA:27OO1O1O1O1NNN2NCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s6;s4s5;s6;s2s7s10;s3s6s7;s1;s13;s13;s8;s1s9;s14s17;s15s16;s10;s10;s7;s14;s15;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0941532 0.1034750 0.0945925 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= 8515 NPrTT= 44974 LenC2= 6591 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.77D-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= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -979.126462781588 -979.226100873614 -0.099638092026 -979.467056963748 -0.240956090134 -975.149710469297 4.317346494452 -979.066800983658 -3.917090514361 -979.486718116083 -0.419917132424 -979.484504252810 0.002213863273 -979.606922147341 -0.122417894531 -979.636779428564 -0.029857281223 -979.676632947679 -0.039853519114 -979.679233790269 -0.002600842590 -979.680004735362 -0.000770945093 -979.680116407931 -0.000111672569 -979.680126754695 -0.000010346765 -979.680162616498 -0.000035861803 -979.680160012236 0.000002604262 -979.680162907617 -0.000002895381 -979.680162905155 0.000000002462 -979.680163042854 -0.000000137698 -979.680163058711 -0.000000015857 -979.680163059563 -0.000000000852 -979.680163059774 -0.000000000211 -979.680163059798 -0.000000000024 -979.680163059815 -0.000000000016 -979.680163060 24 9.755688669200e+02 -4.785762732921e+03 1.583154246789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746269. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 3.09D+03 5.09D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 1.53D+03 1.17D+01. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 3.38D+00 2.02D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 4.79D-03 8.63D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 1.64D-06 1.14D-04. 25 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 1.72D-10 1.66D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 1.99D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 472.676 -10.696 180.996 0.004 0.002 63.287 1069.624 -75.453 469.120 0.016 0.013 94.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1293.500S 2017-07-20T16:14:02.000+02:00 -18.87238 -18.79993 -18.79767 -18.79198 -18.78403 -14.21723 -14.11397 -14.08450 -14.08011 -10.07377 -10.06121 -10.03172 -10.01289 -9.99670 -9.97651 -9.96102 -9.95645 -9.95391 -9.95046 -1.11180 -1.06415 -1.03078 -0.99936 -0.97211 -0.95239 -0.91378 -0.82278 -0.78811 -0.78375 -0.74998 -0.72376 -0.68041 -0.63500 -0.61300 -0.59217 -0.57656 -0.54930 -0.53354 -0.52044 -0.51057 -0.49730 -0.49354 -0.48185 -0.45556 -0.44842 -0.44500 -0.44056 -0.42647 -0.41288 -0.41253 -0.41011 -0.40234 -0.39958 -0.39528 -0.37390 -0.36050 -0.35900 -0.31692 -0.29638 -0.28187 -0.27856 -0.26730 -0.26687 -0.26371 -0.25738 -0.24699 -0.23845 -0.21726 -0.15021 -0.11447 -0.08822 -0.04832 -0.01958 -0.01076 0.01311 0.02430 0.03188 0.04378 0.05169 0.06572 0.06814 0.07963 0.09100 0.09716 0.09824 0.11212 0.11685 0.13149 0.14665 0.14827 0.16271 0.16906 0.17939 0.18130 0.20482 0.20628 0.21462 0.22892 0.23224 0.23470 0.24344 0.25211 0.26699 0.27986 0.28197 0.29122 0.29210 0.29464 0.30582 0.30914 0.31235 0.31678 0.32617 0.33850 0.34079 0.34218 0.36060 0.36507 0.37740 0.38058 0.38791 0.39144 0.40590 0.43196 0.43248 0.44748 0.45593 0.47014 0.47561 0.49107 0.49809 0.53131 0.53804 0.54465 0.55045 0.55335 0.55905 0.57375 0.58371 0.60052 0.61895 0.63881 0.65132 0.65739 0.66453 0.69926 0.70703 0.71778 0.73495 0.74411 0.75834 0.76114 0.77193 0.77439 0.78186 0.81784 0.82608 0.83398 0.84150 0.85163 0.87161 0.87638 0.89692 0.90806 0.91852 0.94635 0.95110 0.99089 1.03216 1.04424 1.09000 1.09647 1.14250 1.17259 1.22144 1.25596 1.26282 1.31724 1.35293 1.35955 1.40262 1.51978 1.55956 1.61901 1.64555 1.70190 1.73051 22.25117 22.30961 22.38165 22.38871 22.43584 22.51273 22.52332 22.60048 22.68372 22.71518 31.33310 31.36631 31.43037 31.50477 41.44889 41.47375 41.49731 41.50253 41.54658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O N N N N C C C C C C C C C C H H H H H H H H -0.225411 -0.188253 -0.175644 -0.218393 -0.196330 -0.197304 -0.406426 0.051800 0.048972 -0.462195 0.171902 0.275641 0.411848 -0.358688 -0.336059 -0.226237 0.272024 -0.302280 -0.179534 0.280732 0.280885 0.362239 0.269622 0.239174 0.217190 0.295470 0.295254 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 O O O O O N N N N C C C C C C C C C C -0.225411 -0.188253 -0.175644 -0.218393 -0.196330 -0.197304 -0.044186 0.051800 0.048972 0.099423 0.171902 0.275641 0.411848 -0.089065 -0.096884 -0.009048 0.272024 -0.006810 0.115720 0.00000 -1.28155599e+00 -3.12032996e+00 2.19785382e-04 4.72675793e+02 -1.06959061e+01 1.80995649e+02 3.70364098e-03 2.06341985e-03 6.32869479e+01 -7.8485 0.0005 0.0011 0.0015 2.9271 4.3433 23.7282 33.2729 37.7138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7182 33.2477 37.6987 67.3577 84.8457 106.5624 148.1294 161.7931 171.1853 183.7777 215.5946 224.5494 252.5257 286.0304 368.1903 369.1371 398.0238 402.6498 450.9296 487.7316 520.7619 547.4197 561.8962 581.2919 628.0546 655.7850 660.5854 664.1171 677.8321 712.4053 724.0228 768.2453 804.2604 814.6091 866.3246 878.1004 905.6901 909.8572 919.2932 924.9014 988.3325 994.5047 1027.0326 1079.0331 1125.3529 1157.1526 1160.2470 1164.3761 1187.4690 1214.3949 1230.8101 1250.1270 1266.2205 1277.6951 1297.3736 1313.7644 1332.8093 1340.2306 1356.6972 1391.1240 1449.0371 1470.3507 1525.4666 1570.3431 1630.4618 1694.3654 1729.2403 2998.2080 3019.8492 3057.8199 3124.0367 3152.6371 3228.9679 3259.3371 3582.4083 10.9036 10.0486 7.3214 8.7352 9.5216 5.4823 5.1536 4.9045 5.9885 10.6512 7.8389 3.4845 2.6687 6.7441 10.3634 3.2338 6.3991 8.9314 7.0682 5.7870 6.2766 2.2015 5.4354 7.6915 4.8620 7.4717 4.1861 1.5778 8.5895 4.4442 10.1292 5.5847 1.2970 5.1362 1.5990 3.5442 1.3830 9.4871 1.6860 6.0136 1.2586 1.5715 1.2609 5.2385 3.6293 4.5874 1.0997 6.5411 2.3625 2.8329 2.4024 1.3962 4.6854 2.2658 2.8923 1.5824 1.7876 5.1697 4.0897 2.9090 1.1106 8.2962 6.5231 5.1497 5.9490 8.4975 11.9526 1.0587 1.0870 1.1049 1.0919 1.0905 1.0961 1.1030 1.0803 0.0036 0.0065 0.0061 0.0234 0.0404 0.0367 0.0666 0.0756 0.1034 0.2120 0.2147 0.1035 0.1003 0.3251 0.8277 0.2596 0.5973 0.8531 0.8468 0.8111 1.0029 0.3887 1.0111 1.5313 1.1299 1.8932 1.0763 0.4100 2.3252 1.3289 3.1284 1.9420 0.4943 2.0081 0.7071 1.6101 0.6684 4.6273 0.8395 3.0309 0.7243 0.9157 0.7836 3.5936 2.7080 3.6191 0.8722 5.2250 1.9628 2.4615 2.1443 1.2856 4.4261 2.1794 2.8683 1.6092 1.8709 5.4711 4.4352 3.3169 1.3740 10.5675 8.9436 7.4820 9.3179 14.3732 21.0583 5.6072 5.8406 6.0869 6.2789 6.3860 6.7334 6.9040 8.1687 0.6570 0.3896 0.1064 0.0553 2.3016 5.2478 5.9754 0.8495 2.8721 5.3579 1.0131 5.7649 2.9513 13.6883 9.0268 0.1880 0.9111 7.3782 4.1925 8.1395 9.6490 12.8616 0.9325 5.9335 58.4653 2.7849 0.5580 69.8676 9.7766 75.4031 20.1152 0.3993 55.8244 22.4644 11.0218 30.7509 4.2606 12.5397 14.3711 0.6578 66.5604 21.6744 36.6070 115.5143 260.9776 325.2830 1.0671 41.6078 396.5110 313.4896 253.9858 16.1497 210.3245 51.5896 105.7229 167.5036 56.3656 10.3143 247.0883 76.7075 135.0496 396.3928 24.5771 13.4680 54.3489 675.0227 485.6910 5.2385 59.8535 4.6252 9.0652 5.8169 0.9379 5.2030 135.1835 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.44 0.00 0.00 -0.33 0.00 0.00 0.20 0.00 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.13 0.00 0.00 0.23 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 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