Gaussian 09 GINC-KIMIK2020 CBGUSER 000264990 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 106.059 0 1 AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25055.inp" -scrdir="/scratch/" chk=000264990.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 6 17 8 7 8 16 5 6 9 10 7 11 12 8 13 14 15 1.4313 0.9953 1.2229 1.4828 1.387 1.0165 1.531 1.5354 1.1147 1.107 1.5368 1.1069 1.1098 1.5381 1.1173 1.1148 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 5 5 5 6 6 9 4 4 4 7 7 11 1 1 1 4 4 8 3 3 3 5 5 14 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 8 16 16 6 9 10 9 10 10 7 11 12 11 12 12 4 8 13 8 13 13 5 14 15 14 15 15 3 6 6 110.452 120.1398 118.4316 119.424 113.8602 109.9273 110.3752 107.8223 109.1554 105.3209 111.6332 109.9762 109.74 109.8998 109.6947 105.7268 105.618 108.6091 107.1107 115.3038 111.4501 108.3926 109.8408 108.9926 109.6203 110.4729 110.8136 107.0428 121.2497 121.1025 117.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 8 8 8 16 16 16 7 7 16 16 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 4 4 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 8 13 5 14 15 5 14 15 2 6 2 6 7 11 12 7 11 12 7 11 12 1 8 13 1 8 13 1 8 13 3 14 15 3 14 15 3 14 15 2 3 2 3 2 3 -151.0305 -26.8076 90.0649 34.5075 -86.6528 156.4904 -129.3007 109.5389 -7.3178 -169.859 13.3783 -6.2109 177.0264 36.6909 158.9516 -85.1455 157.7775 -79.9618 35.9411 -86.4717 35.789 151.6919 129.7392 9.827 -114.2802 7.4858 -112.4263 123.4665 -106.4358 133.652 9.5448 -59.7968 60.4697 178.9339 177.8986 -61.8349 56.6293 62.0657 -177.6677 -59.2036 27.9803 -155.252 146.2364 -36.9958 -88.0677 88.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2171 LenP2D= 8252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.56D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00335 0.00749 0.00963 0.01270 0.02422 0.03038 0.03587 0.04178 0.04830 0.04912 0.05299 0.05805 0.06465 0.07536 0.08314 0.08434 0.08716 0.09422 0.10613 0.12084 0.15051 0.16313 0.17640 0.19606 0.21188 0.22190 0.25776 0.27095 0.28238 0.30249 0.30648 0.31688 0.32198 0.32418 0.32624 0.32789 0.32954 0.33150 0.33524 0.42093 0.44797 0.45799 0.49960 0.83794 RFO step: Lambda=-1.76578243D-07. 1 2 3 0.00167184 0.00000233 0.00000000 0.00000675 0.00000645 0.00000645 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.73865 1.89396 2.40552 2.79025 2.59415 1.93179 2.95244 2.93085 2.08708 2.08535 2.94000 2.08901 2.08716 2.91051 2.10192 2.09592 2.08504 1.85138 2.10501 2.11298 2.06485 1.96117 1.93160 1.94503 1.86562 1.89297 1.86300 1.96413 1.93557 1.91256 1.88297 1.89682 1.86886 1.93905 1.91032 1.90230 1.91565 1.90909 1.88660 1.93348 1.91958 1.89398 1.91755 1.92720 1.87091 2.17923 2.11517 1.98841 -2.21800 -0.09967 1.96033 0.85340 -1.26984 2.97181 -2.31704 1.84291 -0.19863 -3.13325 -0.02092 0.03641 -3.13444 -0.10251 2.00859 -2.21508 1.98163 -2.19045 -0.13094 -2.23128 -0.12017 1.93934 3.01454 0.89934 -1.16781 0.89229 -1.22291 2.99313 -1.11057 3.05741 0.99027 -0.73907 1.38537 -2.83778 -2.88002 -0.75558 1.30445 1.38249 -2.77626 -0.71623 0.10987 -3.00366 2.24227 -0.87125 -1.95992 1.20974 -0.00008 -0.00010 0.00003 0.00001 -0.00005 0.00006 0.00006 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00005 0.00000 -0.00004 -0.00004 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00005 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00005 0.00003 -0.00008 -0.00003 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00009 -0.00011 -0.00003 0.00000 0.00008 0.00008 -0.00026 -0.00013 0.00003 0.00021 -0.00006 0.00004 0.00020 0.00008 -0.00003 -0.00003 0.00025 0.00005 -0.00004 -0.00006 -0.00036 0.00021 0.00007 0.00025 -0.00022 0.00007 -0.00005 0.00003 -0.00014 -0.00011 0.00024 0.00005 -0.00017 0.00014 0.00001 -0.00028 0.00009 0.00023 0.00028 -0.00025 -0.00017 0.00030 -0.00003 -0.00015 0.00007 0.00027 -0.00035 -0.00233 -0.00269 -0.00233 0.00059 0.00019 0.00061 -0.00058 -0.00098 -0.00055 -0.00134 -0.00159 -0.00021 -0.00046 -0.00364 -0.00380 -0.00381 -0.00341 -0.00357 -0.00358 -0.00314 -0.00330 -0.00331 0.00268 0.00280 0.00264 0.00247 0.00259 0.00242 0.00237 0.00249 0.00233 0.00228 0.00235 0.00233 0.00235 0.00242 0.00241 0.00224 0.00230 0.00229 0.00005 0.00029 -0.00025 -0.00001 -0.00017 0.00008 -0.00021 -0.00015 0.00005 0.00013 -0.00005 0.00004 0.00013 0.00012 0.00002 -0.00005 -0.00019 -0.00001 -0.00005 -0.00018 0.00002 -0.00005 0.00005 -0.00035 0.00017 -0.00004 -0.00013 -0.00011 0.00001 0.00007 0.00008 -0.00015 0.00012 0.00002 -0.00003 0.00007 0.00003 -0.00016 0.00007 -0.00028 -0.00040 0.00053 0.00014 0.00013 -0.00011 -0.00001 0.00007 0.00001 0.00005 -0.00009 -0.00003 0.00024 -0.00003 -0.00020 -0.00085 -0.00113 -0.00118 -0.00014 -0.00024 -0.00025 -0.00027 -0.00037 -0.00038 0.00007 0.00024 0.00019 0.00036 0.00020 0.00023 0.00034 0.00022 0.00026 0.00037 0.00042 0.00045 0.00057 -0.00058 0.00001 -0.00002 -0.00057 0.00002 -0.00001 -0.00067 -0.00008 -0.00011 0.00000 0.00011 0.00005 0.00000 0.00011 0.00005 -0.00002 0.00009 0.00004 0.00051 0.00034 -0.00001 -0.00018 0.00016 -0.00001 -0.00021 -0.00024 -0.00006 0.00011 -0.00005 0.00012 0.00020 -0.00015 -0.00011 -0.00002 0.00002 -0.00008 -0.00001 0.00002 0.00010 -0.00008 0.00002 -0.00010 0.00021 -0.00006 -0.00018 -0.00050 0.00023 0.00015 0.00034 -0.00036 0.00018 -0.00006 0.00001 -0.00007 -0.00008 0.00009 0.00011 -0.00044 -0.00026 0.00053 -0.00015 0.00022 0.00012 0.00026 -0.00019 -0.00016 0.00036 -0.00011 -0.00018 0.00031 0.00024 -0.00055 -0.00318 -0.00383 -0.00352 0.00044 -0.00005 0.00036 -0.00086 -0.00135 -0.00093 -0.00127 -0.00135 -0.00001 -0.00009 -0.00343 -0.00357 -0.00346 -0.00318 -0.00332 -0.00321 -0.00271 -0.00285 -0.00274 0.00210 0.00281 0.00262 0.00190 0.00261 0.00242 0.00169 0.00241 0.00222 0.00228 0.00246 0.00239 0.00236 0.00253 0.00247 0.00222 0.00239 0.00233 0.00056 0.00064 -0.00025 -0.00018 0.00000 0.00007 2.73844 1.89372 2.40546 2.79036 2.59410 1.93190 2.95264 2.93070 2.08696 2.08533 2.94002 2.08893 2.08716 2.91053 2.10202 2.09584 2.08505 1.85129 2.10522 2.11291 2.06467 1.96067 1.93183 1.94518 1.86595 1.89261 1.86318 1.96407 1.93558 1.91250 1.88289 1.89690 1.86898 1.93861 1.91006 1.90284 1.91550 1.90931 1.88673 1.93373 1.91940 1.89382 1.91790 1.92709 1.87074 2.17955 2.11541 1.98786 -2.22118 -0.10350 1.95682 0.85384 -1.26989 2.97217 -2.31789 1.84156 -0.19957 -3.13452 -0.02227 0.03640 -3.13454 -0.10595 2.00502 -2.21854 1.97845 -2.19377 -0.13415 -2.23399 -0.12302 1.93660 3.01664 0.90215 -1.16518 0.89419 -1.22030 2.99555 -1.10888 3.05982 0.99249 -0.73678 1.38783 -2.83539 -2.87766 -0.75305 1.30692 1.38471 -2.77386 -0.71390 0.11043 -3.00302 2.24202 -0.87143 -1.95992 1.20982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000028 0.006371 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.365223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 6 17 8 7 8 16 5 6 9 10 7 11 12 8 13 14 15 1.4492 1.0022 1.2729 1.4765 1.3728 1.0223 1.5624 1.5509 1.1044 1.1035 1.5558 1.1055 1.1045 1.5402 1.1123 1.1091 1.1034 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 8 5 5 5 6 6 9 4 4 4 7 7 11 1 1 1 4 4 8 3 3 3 5 5 14 2 2 3 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 8 16 16 6 9 10 9 10 10 7 11 12 11 12 12 4 8 13 8 13 13 5 14 15 14 15 15 3 6 6 106.0765 120.6084 121.0646 118.3071 112.367 110.6726 111.4419 106.8919 108.4593 106.7421 112.5365 110.8998 109.5819 107.8865 108.6796 107.0781 111.0997 109.4534 108.994 109.7588 109.3827 108.0943 110.78 109.9841 108.517 109.8673 110.4204 107.1955 124.861 121.1903 113.9273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 8 8 8 16 16 16 7 7 16 16 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 4 4 13 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 8 13 5 14 15 5 14 15 2 6 2 6 7 11 12 7 11 12 7 11 12 1 8 13 1 8 13 1 8 13 3 14 15 3 14 15 3 14 15 2 3 2 3 2 -127.0822 -5.7109 112.3188 48.8965 -72.7563 170.2722 -132.7564 105.5908 -11.3807 -179.5219 -1.1985 2.0862 -179.5904 -5.8736 115.0838 -126.9148 113.539 -125.5035 -7.5022 -127.8427 -6.8853 111.1161 172.7203 51.5281 -66.9104 51.1247 -70.0675 171.4939 -63.631 175.1768 56.7383 -42.3453 79.3761 -162.5928 -165.013 -43.2916 74.7395 79.2107 -159.0679 -41.0367 6.2951 -172.0968 128.4727 -49.9192 -112.2949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.706788 0.000000 3.651570 2.275785 0.000000 2.364205 3.664208 2.959172 0.000000 3.574925 3.960760 2.471249 1.530974 0.000000 1.431343 2.409257 2.502855 1.535384 2.569626 0.000000 4.155960 3.609308 1.482770 2.537774 1.536771 2.861157 0.000000 2.412387 1.222888 1.387038 2.596531 2.822247 1.538112 2.487534 0.000000 2.289510 4.126979 3.803209 1.114739 2.179417 2.155863 3.471103 3.256816 0.000000 3.004328 4.493119 3.668926 1.106993 2.179321 2.167547 3.016639 3.401157 1.766405 0.000000 4.457699 5.060108 3.430867 2.174157 1.106893 3.490320 2.178271 3.901137 2.653340 2.381722 0.000000 3.727202 3.957024 2.738491 2.173315 1.109808 3.033109 2.177818 3.020515 2.375180 3.053937 1.767151 0.000000 2.058685 2.916836 2.998432 2.204647 3.287787 1.117309 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13231 0.85951 0.94273 0.90303 1.08752 1.09806 1.27248 0.30899 0.39924 0.46408 1.13243 0.85928 0.96782 0.83991 1.06976 1.26673 1.07828 0.23630 0.44376 0.35882 1.15918 0.83117 0.82632 0.69394 0.97185 1.00233 1.13453 0.12273 0.19590 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AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.699711 0.000000 3.673261 2.345744 0.000000 2.474665 3.565489 2.866606 0.000000 3.860699 4.154451 2.496114 1.562365 0.000000 1.449231 2.454223 2.443692 1.550939 2.586617 0.000000 4.187776 3.673613 1.476536 2.593197 1.555779 2.752779 0.000000 2.441136 1.272947 1.372763 2.528363 2.948069 1.540174 2.475628 0.000000 2.623062 3.576865 3.269324 1.104433 2.208863 2.149562 3.288429 2.810264 0.000000 2.744619 4.468749 3.873061 1.103517 2.217938 2.169558 3.390431 3.475886 1.771916 0.000000 4.528962 5.144607 3.416223 2.212526 1.105455 3.296398 2.167699 3.900035 2.979993 2.363365 0.000000 4.500733 4.524473 2.894989 2.194891 1.104480 3.361093 2.177383 3.459664 2.326403 2.892159 1.777366 0.000000 2.094454 3.107016 2.778543 2.188065 2.884910 1.112286 2.789968 2.161815 3.071320 2.478390 3.307493 3.870383 0.000000 4.308308 4.070140 2.128298 3.003999 2.196224 2.886750 1.109113 2.877149 3.921465 3.554727 2.400067 3.073980 2.479440 0.000000 5.254123 4.444705 2.105311 3.528252 2.199019 3.834947 1.103354 3.362654 4.093728 4.306572 2.608241 2.407586 3.879180 1.780753 0.000000 4.495115 2.589390 1.022257 3.830067 3.338412 3.389275 2.186979 2.064070 4.093769 4.866758 4.244174 3.519768 3.724112 2.832468 2.368224 0.000000 1.002238 2.061335 3.657441 3.150116 4.396469 1.977167 4.497262 2.295541 3.124291 3.629773 5.202508 4.930965 2.676917 4.700587 5.505809 4.304453 0.000000 2.9788180 2.0068839 1.3133335 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2171 LenP2D= 8235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.67D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.432357770648 -400.387085747269 0.045272023378 -400.567898138647 -0.180812391377 -400.571437699519 -0.003539560873 -400.628142774693 -0.056705075174 -400.631676249853 -0.003533475160 -400.631872656342 -0.000196406489 -400.631881137123 -0.000008480781 -400.631881908778 -0.000000771655 -400.631944747702 -0.000062838924 -400.631944840530 -0.000000092829 -400.631944822769 0.000000017762 -400.631944844611 -0.000000021842 -400.631944845538 -0.000000000927 -400.631944845583 -0.000000000046 -400.631944845594 -0.000000000011 -400.631944846 16 3.990260519316e+02 -1.729563824298e+03 5.337250957683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12752464. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43459379e+00 9.64400390e-01 2.65120867e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014519339 -0.020232756 -0.009334386 -0.064888684 -0.006385803 -0.028370925 0.016596268 -0.013265867 0.004573031 0.011951649 -0.009589693 0.006781374 0.009208378 0.000917803 -0.005794431 0.000600584 -0.001565277 0.003495154 0.001058763 0.007132900 0.005085394 0.050117088 0.020032797 0.022240651 -0.003855260 0.006380006 0.003103307 0.000498977 0.002258664 0.000083952 -0.000344102 0.001085029 0.001062901 -0.002204188 0.003162811 0.001200040 0.004211963 0.007238306 -0.002326634 0.002533294 -0.001001997 -0.002948788 -0.003726818 -0.002232037 0.001044312 -0.006841773 0.002098238 -0.001584049 -0.000396801 0.003966874 0.001689097 0.064888684 0.014286849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -400.641167568544 -400.641298980036 -0.000131411492 -400.641298744327 0.000000235709 -400.641299276698 -0.000000532371 -400.641176552860 0.000122723838 -400.641176650575 -0.000000097715 -400.641176683690 -0.000000033115 -400.641176857195 -0.000000173505 -400.641176875362 -0.000000018167 -400.641176875591 -0.000000000229 -400.641176875638 -0.000000000047 -400.641176875634 0.000000000004 -400.641176876 12 3.987626406983e+02 -1.723723845188e+03 5.308925667274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12752399. IVT= 48572 IEndB= 48572 NGot= 939524096 MDV= 927706999 LenX= 927706999 LenY= 927696954 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= 4851 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 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 -18.747015 -18.746576 -14.041102 -10.006183 -9.959868 -9.958391 -9.917198 -9.906067 -0.962723 -0.915189 -0.865302 -0.727711 -0.682593 -0.605583 -0.573505 -0.513228 -0.474352 -0.452814 -0.448016 -0.411969 -0.398738 -0.377897 -0.366606 -0.333055 -0.331385 -0.322021 -0.300050 -0.276309 -0.228408 -0.220454 -0.209961 -0.030721 0.046041 0.058329 0.070079 0.092819 0.107454 0.119532 0.126833 0.141779 0.152813 0.159438 0.172020 0.208204 0.218455 0.222333 0.227687 0.244063 0.268000 0.288525 0.290825 0.305863 0.317660 0.325980 0.344593 0.364458 0.389295 0.393980 0.406999 0.431365 0.447595 0.473507 0.482450 0.552099 0.610389 0.617767 0.640776 0.718894 0.737251 0.771339 0.820944 0.824513 0.850523 0.878949 0.911206 0.931519 0.954099 0.960015 1.011533 1.034514 1.050741 1.089753 1.094450 1.126244 1.193248 1.230218 1.376963 1.501964 1.642734 1.745152 22.376626 22.502272 22.578551 22.590249 22.660174 31.464514 41.533689 41.552730 29.118100 29.118032 22.045607 15.956910 15.958669 15.959432 15.958502 15.957629 2.382087 2.600226 2.061734 1.511218 1.666118 1.498061 1.586283 1.497149 1.291185 1.367261 1.506856 1.336071 1.240728 1.176294 2.013864 1.509088 1.653857 1.388665 1.250666 2.235005 2.001228 2.294579 2.240216 2.143572 1.348973 1.602747 1.157695 1.106094 1.566776 1.222847 1.077828 1.386576 1.457234 1.978326 1.843204 1.329487 1.347498 1.960092 1.376196 1.487693 1.424388 1.625870 1.476913 1.525447 1.897690 1.587122 1.982476 1.749924 1.709413 2.433437 2.172094 2.010275 2.020867 2.155725 3.032075 2.391444 2.317697 2.416351 2.298706 2.349758 2.391585 2.518889 2.731271 2.813077 2.897898 3.009582 2.994847 2.858548 2.575150 2.906188 2.958828 2.772395 2.670811 2.688175 2.593499 2.653949 2.780231 2.803741 3.578325 3.117209 5.115704 5.009393 57.413212 57.404325 57.394447 57.399963 57.373228 80.073891 105.846790 105.845094 3.987626406983D+02 PT867.700S Mon Mar 5 17:32:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.467949 -0.253090 -0.333326 -0.411811 -0.411616 -0.117334 -0.392356 0.115812 0.262442 0.208040 0.216503 0.223540 0.237114 0.219387 0.221719 0.320922 0.362001 0.00000 -9.95839 -9.91720 -9.90607 -0.96272 -0.91519 -0.86530 -0.72771 -0.68259 -0.60558 -0.57350 -0.51323 -0.47435 -0.45281 -0.44802 -0.41197 -0.39874 -0.37790 -0.36661 -0.33305 -0.33139 -0.32202 -0.30005 -0.27631 -0.22841 -0.22045 -0.20996 -0.03072 0.04604 0.05833 0.07008 0.09282 0.10745 0.11953 0.12683 0.14178 0.15281 0.15944 0.17202 0.20820 0.21846 0.22233 0.22769 0.24406 0.26800 0.28852 0.29083 0.30586 0.31766 0.32598 0.34459 0.36446 0.38930 0.39398 0.40700 0.43137 0.44759 0.47351 0.48245 0.55210 0.61039 0.61777 0.64078 0.71889 0.73725 0.77134 0.82094 0.82451 0.85052 0.87895 0.91121 0.93152 0.95410 0.96001 1.01153 1.03451 1.05074 1.08975 1.09445 1.12624 1.19325 1.23022 1.37696 1.50196 1.64273 1.74515 22.37663 22.50227 22.57855 22.59025 22.66017 31.46451 41.53369 41.55273 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 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 -18.74701 -18.74658 -14.04110 -10.00618 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13233 0.85946 0.94396 0.91473 1.05285 1.11275 1.27850 0.28628 0.40808 0.47111 1.13252 0.85921 0.97105 0.86360 1.03567 1.23237 1.10685 0.25502 0.44757 0.38470 1.15915 0.83119 0.82605 0.69015 0.99105 1.02449 1.09975 0.12871 0.22552 0.34079 1.17430 0.81426 0.72703 0.60548 0.84430 0.88241 0.93215 0.06859 0.13819 0.24047 1.17430 0.81430 0.72492 0.61667 0.88951 0.83485 0.93148 0.15330 0.04340 0.19763 1.17438 0.81409 0.74052 0.55362 0.84261 0.79090 0.93295 0.02306 0.07641 0.16180 1.17433 0.81430 0.73183 0.63852 0.78725 0.92242 0.91814 0.07767 0.13931 0.22509 1.17454 0.81415 0.79159 0.22562 0.83611 0.85258 0.79689 0.06884 0.15743 0.15571 0.51170 0.25497 0.51345 0.24394 0.51381 0.27069 0.51487 0.25864 0.51388 0.27283 0.51375 0.25659 0.51524 0.24898 0.48997 0.18537 0.46711 0.16847 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.460053 -0.288575 -0.316857 -0.427190 -0.380367 -0.110347 -0.428862 0.126532 0.233329 0.242604 0.215497 0.226484 0.213288 0.229656 0.235778 0.324660 0.364422 0.00000 1.69082230e+00 1.26667103e+00 3.30438530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2976 3.2196 0.0840 5.3705 -51.4579 -48.3773 -48.3663 0.1391 -1.3296 1.0206 -2.0574 1.0232 1.0342 0.1391 -1.3296 1.0206 8.4515 40.6551 2.7199 3.9100 0.9288 7.3041 4.2923 9.7970 -12.7308 -4.6537 -600.7866 -450.0596 -141.7849 -24.0489 -35.9280 -58.4350 46.1314 -22.5314 48.7599 -160.4752 -129.3845 -93.4154 20.5132 5.0376 -22.1663 0 -400.6411769 4.063E-9 5.608E-5 -1.5296083,0.7607033,0.768905,0.1034344,-0.9885501,0.758788 C01 [X(C5H9N1O2)] 1.6908223 1.266671 0.0330439 @ 0.000003078 0.000038429 -0.000113032 -0.000023888 -0.000018561 -0.000016538 0.000036695 -0.000112674 0.000110173 0.000006700 -0.000145816 -0.000118336 0.000053288 0.000078488 -0.000003772 0.000005805 0.000025752 0.000123546 0.000052836 -0.000073238 0.000067018 -0.000088428 0.000069776 -0.000075715 0.000004785 0.000006490 0.000027227 -0.000044640 0.000010594 0.000018670 -0.000015338 -0.000000034 -0.000018883 -0.000010268 0.000007721 -0.000010065 0.000015254 0.000026283 0.000003989 -0.000010097 0.000036146 -0.000046054 -0.000011787 0.000005548 -0.000010207 -0.000040256 0.000035390 -0.000037133 0.000066261 0.000009706 0.000099112 106.059 AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264990 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25844.inp" -scrdir="/scratch/" chk=000264990-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 000264990 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000290 0.000082 0.029259 0.010253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.927661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.4274654277 98 228 98 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.699711 0.000000 3.673261 2.345744 0.000000 2.474665 3.565488 2.866606 0.000000 3.860699 4.154451 2.496114 1.562365 0.000000 1.449231 2.454223 2.443693 1.550939 2.586617 0.000000 4.187776 3.673613 1.476536 2.593196 1.555779 2.752779 0.000000 2.441136 1.272947 1.372763 2.528363 2.948069 1.540175 2.475628 0.000000 2.623063 3.576865 3.269324 1.104433 2.208862 2.149562 3.288428 2.810264 0.000000 2.744620 4.468749 3.873062 1.103518 2.217938 2.169558 3.390431 3.475887 1.771916 0.000000 4.528962 5.144607 3.416223 2.212525 1.105455 3.296397 2.167698 3.900035 2.979993 2.363364 0.000000 4.500733 4.524473 2.894990 2.194890 1.104480 3.361093 2.177384 3.459665 2.326402 2.892158 1.777367 0.000000 2.094454 3.107016 2.778544 2.188065 2.884910 1.112286 2.789968 2.161815 3.071320 2.478391 3.307493 3.870383 0.000000 4.308309 4.070140 2.128299 3.003999 2.196224 2.886750 1.109113 2.877149 3.921465 3.554728 2.400067 3.073981 2.479441 0.000000 5.254122 4.444705 2.105311 3.528252 2.199019 3.834947 1.103354 3.362654 4.093727 4.306572 2.608241 2.407586 3.879180 1.780753 0.000000 4.495115 2.589390 1.022256 3.830067 3.338412 3.389276 2.186979 2.064070 4.093768 4.866758 4.244174 3.519769 3.724113 2.832468 2.368223 0.000000 1.002237 2.061335 3.657442 3.150115 4.396469 1.977167 4.497262 2.295541 3.124291 3.629773 5.202507 4.930966 2.676917 4.700587 5.505808 4.304453 0.000000 C5H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:5,4,7,6,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s3s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 2.9788178 2.0068841 1.3133336 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= 2211 NPrTT= 11221 LenC2= 2171 LenP2D= 8235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.67D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.448795913688 -400.371489012646 0.077306901041 -400.570907712028 -0.199418699381 -400.571922363607 -0.001014651580 -400.607291164740 -0.035368801132 -400.640944090799 -0.033652926059 -400.641214469072 -0.000270378273 -400.641251192725 -0.000036723653 -400.641257096896 -0.000005904171 -400.641214930413 0.000042166483 -400.641214962864 -0.000000032451 -400.641215080855 -0.000000117991 -400.641215128154 -0.000000047299 -400.641215156078 -0.000000027924 -400.641215156262 -0.000000000184 -400.641215156284 -0.000000000022 -400.641215156284 0.000000000000 -400.641215156 17 3.987624214610e+02 -1.723723637168e+03 5.308925351226e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12752563. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12748924. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 1.06D+02 7.35D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 5.58D+01 2.35D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 1.21D-01 4.77D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 4.55D-05 6.76D-04. 26 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 2.28D-09 7.04D-06. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 3.87D-13 6.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.235 -0.834 64.104 3.491 -1.781 47.754 139.117 -5.203 100.533 12.395 -7.852 77.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.800S Mon Mar 5 17:34:26 2018 -18.74701 -18.74659 -14.04110 -10.00618 -9.95988 -9.95839 -9.91720 -9.90607 -0.96272 -0.91519 -0.86530 -0.72771 -0.68259 -0.60559 -0.57350 -0.51323 -0.47435 -0.45282 -0.44802 -0.41197 -0.39874 -0.37789 -0.36661 -0.33305 -0.33139 -0.32202 -0.30005 -0.27632 -0.22840 -0.22045 -0.20997 -0.03072 0.04603 0.05832 0.07007 0.09282 0.10746 0.11953 0.12683 0.14178 0.15281 0.15944 0.17201 0.20819 0.21845 0.22234 0.22769 0.24406 0.26800 0.28852 0.29082 0.30583 0.31768 0.32592 0.34463 0.36446 0.38930 0.39398 0.40699 0.43137 0.44754 0.47348 0.48245 0.55209 0.61039 0.61774 0.64078 0.71885 0.73724 0.77135 0.82095 0.82450 0.85053 0.87895 0.91122 0.93149 0.95407 0.96001 1.01151 1.03452 1.05072 1.08974 1.09445 1.12623 1.19325 1.23020 1.37700 1.50198 1.64272 1.74515 22.37662 22.50227 22.57855 22.59024 22.66017 31.46452 41.53369 41.55272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.459986 -0.288573 -0.317037 -0.427127 -0.380516 -0.110773 -0.428600 0.126763 0.233342 0.242609 0.215519 0.226529 0.213413 0.229613 0.235733 0.324653 0.364439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.095547 -0.288573 0.007616 0.048824 0.061531 0.102640 0.036746 0.126763 0.00000 2.08695010e+00 2.77800594e-01 1.77851364e-01 7.82354269e+01 -8.33689819e-01 6.41036770e+01 3.49090952e+00 -1.78108777e+00 4.77538834e+01 -23.3548 0.0003 0.0005 0.0007 9.4392 17.1550 77.1011 123.0971 241.7196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.0678 123.0891 241.6852 300.2199 348.8098 395.1570 452.3317 491.9470 528.0683 590.4955 632.7041 701.2752 746.0330 844.9750 860.8286 954.5098 971.1991 1054.8009 1060.4610 1088.2877 1121.9787 1168.0833 1219.2664 1236.2516 1247.1237 1292.2290 1303.6109 1330.4535 1345.6331 1362.6647 1401.9506 1413.9457 1467.6447 1489.1051 1490.4153 1637.3395 2939.3193 2970.4837 3004.5914 3024.1787 3056.4186 3071.2284 3088.1101 3384.5986 3544.3971 1.9046 4.9382 2.6429 4.9264 2.8481 4.6100 1.8509 2.1184 2.6275 1.7892 2.1096 3.3180 2.0609 2.0583 2.6398 1.8790 2.4638 2.6747 2.6742 2.8630 2.7845 1.3089 1.4911 1.2091 1.1154 1.2234 1.4977 1.1981 1.4859 1.3827 1.5360 2.2808 1.0786 1.0853 1.1074 6.4263 1.0823 1.0689 1.0597 1.0620 1.1008 1.0983 1.1044 1.0644 1.0777 0.0067 0.0441 0.0910 0.2616 0.2042 0.4241 0.2231 0.3021 0.4317 0.3676 0.4976 0.9614 0.6758 0.8659 1.1525 1.0086 1.3692 1.7533 1.7719 1.9978 2.0652 1.0522 1.3060 1.0888 1.0221 1.2037 1.4996 1.2495 1.5852 1.5127 1.7787 2.6866 1.3688 1.4179 1.4493 10.1506 5.5095 5.5571 5.6363 5.7228 6.0585 6.1036 6.2056 7.1838 7.9768 0.3578 1.9443 3.7737 28.8149 2.4904 12.8488 72.7548 37.2132 7.6108 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