Gaussian 09 GINC-KIMIK2101 CBGUSER 000006559 EM64L-G09RevD.01 14-Apr-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 62.0495 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28299.inp" -scrdir="/scratch/" chk=000006559.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 000006559 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 3 3 4 4 4 5 3 4 5 6 7 8 9 10 11 12 1.1605 1.5267 1.5266 1.4735 1.0967 1.0958 1.0962 1.0951 1.0952 1.0962 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 110.6918 110.3404 108.352 110.3474 108.354 108.685 110.939 111.4995 110.8337 107.5415 107.844 108.0266 110.8346 111.5061 110.9437 108.0204 107.8392 107.5396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 1 1 5 5 2 2 12 12 -1 -2 179.993 estimate D2E/DX2|estimate D2E/DX2 179.8396 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 178.7593 -61.4017 58.9803 -58.8 61.0389 -178.5791 60.0785 179.9174 -59.7006 -58.9732 61.4059 -178.7499 178.5903 -61.0306 58.8135 59.7064 -179.9144 -60.0703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 983 LenP2D= 3938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 4.96D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.00414 0.04323 0.04496 0.05565 0.05568 0.05740 0.05748 0.06113 0.07609 0.09205 0.13785 0.16000 0.16000 0.16007 0.16046 0.16527 0.17789 0.23650 0.29782 0.32668 0.33742 0.34079 0.34106 0.34140 0.34167 0.34220 0.35002 0.35633 1.19395 RFO step: Lambda=-2.27207985D-05 EMin= 4.12333580D-03 1 2 3 0.00293193 0.00000654 0.00000000 0.00000633 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.25837 2.93401 2.93400 2.79867 2.09646 2.08500 2.08684 2.08803 2.08803 2.08684 2.08500 1.95124 1.92813 1.89448 1.92836 1.89445 1.86445 1.94128 1.93032 1.90993 1.89251 1.89595 1.89285 1.90997 1.93031 1.94128 1.89284 1.89593 1.89251 3.13444 3.15017 3.12285 -1.05625 1.02796 -1.00516 1.09893 -3.10005 1.03369 3.13778 -1.06120 -1.02778 1.05644 -3.12267 3.10036 -1.09861 1.00547 1.06140 -3.13757 -1.03349 -0.00236 0.00086 0.00082 -0.00027 -0.00042 0.00003 -0.00027 -0.00033 -0.00034 -0.00027 0.00003 0.00049 -0.00004 -0.00017 -0.00021 -0.00012 0.00003 0.00058 0.00006 0.00016 -0.00031 -0.00035 -0.00017 0.00011 0.00007 0.00059 -0.00015 -0.00033 -0.00032 0.00052 0.00014 0.00000 0.00003 -0.00004 0.00005 0.00008 0.00001 -0.00004 -0.00001 -0.00008 0.00008 0.00001 0.00004 -0.00007 -0.00014 -0.00010 0.00009 0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00207 0.00181 0.00179 -0.00082 -0.00117 0.00014 -0.00062 -0.00084 -0.00084 -0.00062 0.00015 0.00224 0.00005 -0.00081 -0.00021 -0.00077 -0.00067 0.00341 0.00066 0.00112 -0.00191 -0.00197 -0.00149 0.00106 0.00068 0.00342 -0.00148 -0.00195 -0.00192 0.00648 0.00223 -0.00071 -0.00042 -0.00115 0.00065 0.00095 0.00022 -0.00061 -0.00031 -0.00104 0.00100 0.00026 0.00056 -0.00051 -0.00125 -0.00094 0.00087 0.00013 0.00044 -0.00207 0.00181 0.00179 -0.00082 -0.00117 0.00014 -0.00062 -0.00084 -0.00084 -0.00062 0.00015 0.00224 0.00005 -0.00081 -0.00021 -0.00077 -0.00067 0.00341 0.00066 0.00112 -0.00192 -0.00197 -0.00149 0.00106 0.00068 0.00342 -0.00148 -0.00195 -0.00193 0.00648 0.00223 -0.00071 -0.00042 -0.00115 0.00065 0.00095 0.00022 -0.00061 -0.00031 -0.00104 0.00100 0.00026 0.00057 -0.00051 -0.00125 -0.00094 0.00087 0.00013 0.00044 2.25629 2.93582 2.93579 2.79785 2.09529 2.08514 2.08622 2.08720 2.08720 2.08622 2.08514 1.95349 1.92817 1.89367 1.92815 1.89368 1.86378 1.94470 1.93098 1.91105 1.89059 1.89397 1.89136 1.91104 1.93099 1.94470 1.89136 1.89398 1.89058 3.14091 3.15240 3.12214 -1.05667 1.02681 -1.00451 1.09987 -3.09983 1.03309 3.13747 -1.06224 -1.02678 1.05670 -3.12210 3.09985 -1.09986 1.00453 1.06227 -3.13744 -1.03306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002362 0.000441 0.009910 0.002931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136087e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 2 3 3 3 4 4 4 5 3 4 5 6 7 8 9 10 11 12 1.1951 1.5526 1.5526 1.481 1.1094 1.1033 1.1043 1.1049 1.1049 1.1043 1.1033 -DE/DX = -0.0024|-DE/DX = 0.0009|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 111.7981 110.4736 108.5456 110.4871 108.5441 106.8253 111.2274 110.5995 109.4312 108.4326 108.6299 108.4526 109.4335 110.5988 111.2274 108.4519 108.6287 108.4328 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 A19 1 5 2 12 -1 179.5899 -DE/DX|=|0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 178.9262 -60.5187 58.8978 -57.5912 62.9639 -177.6196 59.2263 179.7814 -60.8021 -58.8873 60.5294 -178.9157 177.6378 -62.9455 57.6094 60.8135 -179.7698 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.633988 0.000000 3.473982 1.526666 0.000000 3.473795 1.526580 2.511600 0.000000 1.160473 1.473517 2.462894 2.462927 0.000000 3.160089 1.096695 2.141905 2.141856 2.099860 0.000000 3.544220 2.174238 1.095834 3.471279 2.720033 2.488372 0.000000 3.577513 2.181558 1.096246 2.788472 2.746117 3.068731 1.768261 0.000000 4.497170 2.172400 1.095149 2.758693 3.417735 2.484009 1.770788 1.773175 0.000000 4.497098 2.172395 2.758660 1.095226 3.417830 2.484053 3.763171 3.134456 2.552500 0.000000 3.577343 2.181491 2.788540 1.096152 2.746160 3.068656 3.799094 2.617500 3.134569 1.773091 0.000000 3.544135 2.174312 3.471442 1.095954 2.720315 2.488404 4.319700 3.799211 3.763292 1.770894 1.768261 0.000000 8.0895497 3.9313796 2.9036166 -0.84819 -0.75906 -0.64161 -0.58683 -0.47514 -0.42638 -0.39756 -0.36001 -0.35604 -0.33482 -0.32728 -0.29414 -0.29219 -0.29100 -0.00078 0.00055 0.06838 0.10816 0.11012 0.12315 0.14293 0.16312 0.16796 0.17392 0.17956 0.20659 0.22850 0.26360 0.27043 0.28173 0.31475 0.32373 0.34355 0.36151 0.39815 0.39976 0.44849 0.48246 0.48624 0.63722 0.64895 0.67222 0.85215 0.90850 0.92860 0.99303 1.04014 1.06616 1.06639 1.10244 1.12111 1.20277 1.28755 1.31959 22.43271 22.58523 22.59839 22.64243 31.49863 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 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 -14.00638 -9.95290 -9.93983 -9.90363 -9.90362 -0.84819 -0.75906 -0.64161 -0.58683 -0.47514 -0.42638 -0.39756 -0.36001 -0.35604 -0.33482 -0.32728 -0.29414 -0.29219 -0.29100 -0.00078 0.00055 0.06838 0.10816 0.11012 0.12315 0.14293 0.16312 0.16796 0.17392 0.17956 0.20659 0.22850 0.26360 0.27043 0.28173 0.31475 0.32373 0.34355 0.36151 0.39815 0.39976 0.44849 0.48246 0.48624 0.63722 0.64895 0.67222 0.85215 0.90850 0.92860 0.99303 1.04014 1.06616 1.06639 1.10244 1.12111 1.20277 1.28755 1.31959 22.43271 22.58523 22.59839 22.64243 31.49863 0.59298 0.00000 -0.00027 0.00000 0.00000 -0.11135 0.03399 0.00000 -0.02521 -0.02345 -0.01063 -0.00001 -0.00004 -0.02990 0.01484 0.00001 -0.07000 -0.00022 0.01562 0.00106 0.00002 -0.03112 -0.00047 -0.00002 -0.03017 0.02066 0.00486 -0.01381 -0.00002 0.00001 -0.00001 0.02299 -0.00536 0.00001 0.03302 -0.00001 0.01858 -0.00001 0.01173 0.01712 -0.00012 -0.01043 0.00007 -0.01511 0.00333 0.00000 0.00622 -0.02770 -0.05010 0.00002 0.01189 -0.01199 -0.00574 0.00080 0.01192 -0.00002 0.00001 0.00296 0.15311 -0.01728 -0.01880 0.00000 0.00775 -1.76108 0.44330 0.00002 -0.00015 0.00000 -0.00001 -0.14255 0.04342 0.00000 -0.03232 -0.03034 -0.01382 -0.00001 -0.00006 -0.03888 0.01931 0.00001 -0.09135 -0.00028 0.02039 0.00139 0.00002 -0.04036 -0.00109 -0.00002 -0.03867 0.02674 0.00534 -0.01787 -0.00003 0.00001 -0.00001 0.02780 -0.00561 0.00002 0.04393 -0.00001 0.02176 -0.00001 0.01015 0.02165 -0.00016 -0.01316 0.00009 -0.01931 0.00509 0.00001 0.00938 -0.04092 -0.07365 0.00003 0.01675 -0.01968 -0.00584 0.00082 0.02286 -0.00004 0.00002 0.00328 0.25047 0.01165 0.01277 0.00000 -0.00544 1.92998 0.01393 -0.00006 -0.00013 0.00003 0.00012 0.41273 -0.12483 0.00000 0.09406 0.09137 0.04245 0.00002 0.00017 0.11862 -0.05888 -0.00003 0.27903 0.00086 -0.06257 -0.00389 -0.00007 0.10280 0.01486 0.00005 0.08640 -0.06547 0.00942 0.04332 0.00007 -0.00001 -0.00001 -0.02117 -0.01828 -0.00002 -0.13387 0.00004 0.00603 0.00008 0.10623 -0.03161 0.00023 0.01041 -0.00002 0.01115 -0.03389 -0.00005 -0.06304 0.23018 0.40763 -0.00018 -0.06102 0.18198 -0.05593 0.00744 -0.31331 0.00050 -0.00016 0.02090 -2.33466 0.01315 0.01840 0.00000 -0.00514 -0.50557 -0.01239 -0.00077 -0.00202 -0.00016 -0.00054 0.21306 -0.04366 0.00001 0.03571 0.05966 0.03693 0.00003 0.00016 0.11210 -0.05693 -0.00004 0.35402 0.00114 -0.07252 -0.03437 -0.00040 0.86214 -0.14460 0.00060 0.98581 -0.61984 -0.37916 0.50315 0.00062 -0.00058 0.00079 -1.14808 0.43426 -0.00063 -0.76042 0.00000 -1.04880 -0.00024 -1.42375 -0.62150 0.00449 0.26312 -0.00050 0.04247 -0.03239 -0.00009 -0.31812 0.34617 0.48000 -0.00032 -0.31697 -0.32805 0.59182 -0.08058 1.03202 -0.00176 0.00041 -0.40411 5.61930 0.06084 0.01716 0.00001 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-0.20766 0.02337 0.70485 -0.09665 -0.64351 0.61270 -0.65245 0.53000 0.30804 -0.04499 0.02462 -0.00658 -0.01013 -0.00301 0.00030 0.00021 0.00008 0.00034 0.00333 0.00164 -0.00116 -0.00182 -0.01717 0.02580 -0.03768 0.00658 0.04415 -0.11541 0.00365 -0.14640 0.01912 -0.03413 -0.00147 -0.07738 0.18990 0.03725 -0.42798 0.41513 -0.81404 0.15181 -0.83051 -1.03593 0.60362 1.08840 0.74779 0.78372 0.86703 -0.75835 0.24261 0.32745 0.19988 0.03495 0.47280 -0.10882 -0.40872 0.15771 0.11682 0.90141 -0.10784 -0.20981 -0.39104 -0.28398 -0.96257 0.46263 1.29447 0.04662 -1.30978 0.50502 0.94778 -0.77926 1.39586 -0.25602 -0.23229 -0.14711 -0.06726 0.07246 0.11881 0.04546 -0.01582 0.00000 -0.00021 -0.00021 -0.00028 -0.00035 0.00766 0.04529 -0.10225 0.06687 -0.02687 -0.15442 -0.04656 0.02807 0.10756 0.06085 -0.19976 -0.00453 -0.04573 0.03776 -0.00500 0.02156 -0.02233 0.04439 0.02164 0.06044 0.06886 0.02867 0.06881 0.04339 -0.01183 -0.06876 -0.06836 0.02586 0.00146 0.02618 -0.13233 0.06854 0.03249 0.02794 -0.09305 0.01680 -0.04532 0.05207 0.01000 -0.08314 0.06888 -0.13407 0.11824 -0.28903 -0.15917 0.09994 -0.05170 0.99314 0.53626 -0.27757 0.02168 0.85156 0.23120 -0.01751 0.02264 -0.00893 -0.00902 -0.00311 0.00010 0.00014 -0.00016 0.00007 0.00237 0.00271 -0.00073 -0.00350 -0.01430 0.02188 -0.01243 -0.08757 -0.03637 0.01867 0.06293 0.02947 -0.15805 0.00343 -0.05247 0.01790 -0.07975 -0.02396 -0.57154 0.75776 -0.08385 0.69926 0.54682 0.59316 0.77607 0.70324 -0.19417 -1.43247 -0.13029 -0.21789 -0.13816 -0.01788 -1.78374 0.16626 -0.42746 0.11281 0.03684 0.06798 0.33312 0.69788 -0.04324 0.08979 -0.16055 -0.59228 -1.09274 0.41999 0.93428 -0.26643 0.01429 -1.40127 -1.30711 0.98757 0.01460 -1.51614 0.28534 -0.19511 -0.06790 0.10468 0.06847 0.06371 -0.01177 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.16036 0.82967 0.94805 0.72141 1.07775 0.82923 0.83886 0.15707 0.21697 0.21209 1.17426 0.81420 0.73187 0.53941 0.81881 0.89791 0.94027 0.04929 0.00386 0.13686 1.17422 0.81435 0.72747 0.68586 0.91676 0.88072 0.92611 0.19271 0.14414 0.20915 1.17422 0.81435 0.72747 0.68586 0.91673 0.88071 0.92615 0.19273 0.14414 0.20915 1.17465 0.81374 0.78582 0.32540 0.95263 0.78455 0.79094 0.12051 0.21972 0.21382 0.51343 0.23443 0.51344 0.25161 0.51183 0.26062 0.51338 0.26370 0.51335 0.26375 0.51187 0.26054 0.51339 0.25169 -4.0040 -0.0001 0.6797 4.0613 -37.9992 -29.8564 -29.8846 0.0001 0.5433 0.0003 -5.4191 2.7236 2.6955 0.0001 0.5433 0.0003 -8.6954 -0.0028 1.4546 4.6159 -0.0011 3.1896 3.9817 -0.0010 1.1205 -0.0005 -397.2990 -192.7994 -55.6444 0.0025 -0.6453 0.0016 0.0011 -1.5045 0.0007 -94.0266 -71.8559 -43.0905 0.0011 -0.5897 0.0004 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.676034 0.000000 3.533594 1.552612 0.000000 3.528143 1.552606 2.571279 0.000000 1.195076 1.480991 2.492486 2.492686 0.000000 3.182686 1.109398 2.176480 2.176455 2.091711 0.000000 3.598800 2.206455 1.103335 3.534787 2.748571 2.523863 0.000000 3.642163 2.199221 1.104307 2.831732 2.781573 3.100271 1.790906 0.000000 4.556058 2.184703 1.104939 2.801025 3.441596 2.507890 1.793639 1.792432 0.000000 4.551841 2.184728 2.800975 1.104939 3.441762 2.507972 3.810137 3.166244 2.576427 0.000000 3.636596 2.199208 2.831807 1.104307 2.781661 3.100246 3.847770 2.644374 3.166476 1.792424 0.000000 3.589779 2.206447 3.534784 1.103333 2.748960 2.523759 4.385895 3.847759 3.810113 1.793624 1.790906 0.000000 7.7991489 3.8310764 2.8142607 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 981 LenP2D= 3925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.21D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -210.935427865166 -210.957964843577 -0.022536978412 -211.019174930583 -0.061210087006 -210.767269977779 0.251904952803 -211.034387799809 -0.267117822030 -211.060584080110 -0.026196280301 -211.060604789510 -0.000020709401 -211.060613298036 -0.000008508526 -211.060600246103 0.000013051934 -211.060600267233 -0.000000021130 -211.060600257269 0.000000009964 -211.060600272665 -0.000000015396 -211.060600273382 -0.000000000717 -211.060600273396 -0.000000000014 -211.060600273396 0.000000000000 -211.060600273 15 2.101758880266e+02 -8.083241211301e+02 2.279363149872e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3082072. IVT= 31758 IEndB= 31758 NGot= 2818572288 MDV= 2816376291 LenX= 2816376291 LenY= 2816371754 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57531091e+00 -2.00210495e-05 2.67407674e-01 1 2 3 4 5 6 7 8 9 10 11 12 7 6 6 6 6 1 1 1 1 1 1 1 0.072161945 0.000000121 -0.015501566 0.001071605 0.000046275 -0.002493470 -0.000481525 0.012211257 -0.001964193 -0.000521319 -0.012312175 -0.001886268 -0.067685286 -0.000018608 0.017906282 0.002346392 0.000000688 0.007384653 0.001687674 0.005352971 0.001702626 0.000570065 -0.000847350 -0.005172302 -0.005720989 -0.001356780 0.001793205 -0.005672592 0.001359953 0.001789486 0.000584221 0.000848754 -0.005234447 0.001659809 -0.005285104 0.001675994 0.072161945 0.017420278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -211.064317095059 -211.064317118811 -0.000000023752 -211.064322078444 -0.000004959633 -211.064321287773 0.000000790670 -211.064322129423 -0.000000841650 -211.064322153751 -0.000000024327 -211.064322153953 -0.000000000202 -211.064322153959 -0.000000000006 -211.064322153958 0.000000000001 -211.064322154 9 2.098704841520e+02 -8.034405410275e+02 2.256945193831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3082072. IVT= 31758 IEndB= 31758 NGot= 2818572288 MDV= 2816376291 LenX= 2816376291 LenY= 2816371754 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.72681 0.69649 0.90992 0.87071 0.92107 0.19198 0.14421 0.20814 1.17426 0.81437 0.72684 0.69649 0.90997 0.87059 0.92112 0.19213 0.14409 0.20809 1.17471 0.81377 0.79053 0.33993 0.94221 0.77153 0.77658 0.10540 0.22556 0.21974 0.50831 0.24543 0.50988 0.25613 0.50859 0.26574 0.50956 0.27083 0.50954 0.27082 0.50859 0.26569 0.50987 0.25605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C H H H H H H H -0.020644 -0.108462 -0.657962 -0.657949 -0.159948 0.246264 0.233984 0.225668 0.219612 0.219635 0.225721 0.234080 0.00000 -1.60678542e+00 2.09529599e-03 2.53236936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0840 0.0053 0.6437 4.1345 -38.2981 -29.8671 -30.0276 0.0200 0.4861 -0.0014 -5.5672 2.8638 2.7033 0.0200 0.4861 -0.0014 -9.9757 0.0259 1.1513 4.3175 0.0513 2.9500 3.7027 0.0097 1.1615 -0.0050 -408.8505 -198.5942 -56.2986 0.3685 -2.2560 0.2263 -0.0177 -2.2893 -0.0191 -97.3062 -73.7742 -44.4861 -0.0178 -1.0629 0.0749 0 -211.0643222 2.677E-9 5.767E-4 -4.1390406,2.1291974,2.0098432,0.0148447,0.3613933,-0.0010224 C01 [X(C4H7N1)] -1.6067854 0.0020953 0.2532369 @ -0.002325560 0.000248874 0.000413287 0.000402128 0.000256763 0.000245467 -0.000128899 0.000358618 0.000117980 -0.000018021 -0.000380809 0.000071373 0.002087905 -0.000523448 -0.000216745 0.000088611 0.000011529 -0.000410347 -0.000275385 0.000274333 -0.000219119 -0.000088164 0.000122462 0.000261877 0.000304034 0.000190657 -0.000160812 0.000311071 -0.000158038 -0.000143813 -0.000088584 -0.000126508 0.000262881 -0.000269135 -0.000274433 -0.000222030 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000006559 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H7N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16679.inp" -scrdir="/scratch/" chk=000006559-Freq.chk nprocshared=8 mem=21GB #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 000006559 1 2 3 4 5 6 7 8 9 10 11 12 14 12 12 12 12 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 (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| 0.002323 0.000576 0.009121 0.003257 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.152645e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 156.8112189128 64 148 64 19 19 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 0.000000 2.676033 0.000000 3.533594 1.552613 0.000000 3.528144 1.552606 2.571279 0.000000 1.195075 1.480991 2.492486 2.492686 0.000000 3.182685 1.109398 2.176480 2.176454 2.091711 0.000000 3.598800 2.206456 1.103336 3.534787 2.748571 2.523863 0.000000 3.642164 2.199222 1.104306 2.831732 2.781574 3.100270 1.790906 0.000000 4.556058 2.184704 1.104939 2.801025 3.441596 2.507889 1.793640 1.792432 0.000000 4.551841 2.184728 2.800975 1.104938 3.441763 2.507971 3.810137 3.166243 2.576426 0.000000 3.636596 2.199209 2.831806 1.104308 2.781661 3.100246 3.847770 2.644374 3.166476 1.792424 0.000000 3.589779 2.206447 3.534783 1.103332 2.748961 2.523758 4.385895 3.847758 3.810112 1.793623 1.790906 0.000000 C4H7N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3,4,5,2,1/E:(1,2)/CRV:3.2,5.1/rA:12N1CCCC2HHHHHHH/rB:;s2;s2;s1s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;; 7.7991485 3.8310763 2.8142606 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= 990 NPrTT= 4977 LenC2= 981 LenP2D= 3925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.21D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -210.947472763370 -210.960632481233 -0.013159717863 -211.011886308325 -0.051253827092 -210.838006953666 0.173879354659 -211.050015001193 -0.212008047527 -211.064247123339 -0.014232122146 -211.064305392029 -0.000058268690 -211.064311671256 -0.000006279228 -211.064320997661 -0.000009326405 -211.064321009093 -0.000000011432 -211.064320998223 0.000000010871 -211.064321016699 -0.000000018477 -211.064321016836 -0.000000000136 -211.064321016846 -0.000000000010 -211.064321016846 0.000000000000 -211.064321017 15 2.098704889551e+02 -8.034405512879e+02 2.256945224031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082180. IVT= 31866 IEndB= 31866 NGot= 2818572288 MDV= 2816376183 LenX= 2816376183 LenY= 2816371646 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= 2080 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3054471. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.19D-15 2.56D-09 XBig12= 7.78D+01 5.31D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.19D-15 2.56D-09 XBig12= 9.07D+01 2.54D+00. 36 vectors produced by pass 2 Test12= 2.19D-15 2.56D-09 XBig12= 5.04D-01 1.75D-01. 36 vectors produced by pass 3 Test12= 2.19D-15 2.56D-09 XBig12= 1.14D-04 2.30D-03. 14 vectors produced by pass 4 Test12= 2.19D-15 2.56D-09 XBig12= 1.41D-08 3.52D-05. 1 vectors produced by pass 5 Test12= 2.19D-15 2.56D-09 XBig12= 4.44D-13 1.41D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 159 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 45.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.923 0.019 41.937 2.531 0.004 37.110 108.629 0.122 57.659 10.866 0.027 59.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT87S 2017-04-14T12:02:05.000+02:00 -14.01133 -9.95803 -9.94512 -9.90911 -9.90907 -0.83419 -0.75127 -0.63915 -0.58672 -0.46954 -0.42302 -0.39274 -0.36019 -0.35579 -0.33448 -0.33014 -0.29600 -0.28564 -0.28441 -0.01057 -0.01030 0.06314 0.10355 0.10680 0.11965 0.13644 0.15885 0.16226 0.16665 0.17466 0.20006 0.22180 0.26055 0.26994 0.27748 0.31494 0.32357 0.34397 0.35774 0.38309 0.39233 0.44370 0.47685 0.48115 0.62902 0.64190 0.66411 0.82454 0.87228 0.92449 0.98122 1.03172 1.05076 1.05917 1.09252 1.11421 1.18820 1.27694 1.31536 22.42218 22.57390 22.59186 22.62927 31.48626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C H H H H H H H -0.020642 -0.108470 -0.657951 -0.657935 -0.159952 0.246267 0.233982 0.225666 0.219608 0.219631 0.225717 0.234079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.020642 0.137797 0.021306 0.021492 -0.159952 0.00000 -1.60193445e+00 2.74922562e-03 -2.82314396e-01 5.79231979e+01 1.88735541e-02 4.19368772e+01 2.53100022e+00 3.70311545e-03 3.71095679e+01 -17.3444 -0.0011 -0.0010 -0.0008 4.5049 21.2934 183.6850 211.4122 216.5771 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 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 183.6307 211.3676 216.5752 274.0166 343.9420 539.7898 553.9876 757.1356 921.4749 927.1189 962.6984 1109.6280 1118.5936 1172.8861 1280.8307 1315.0374 1381.7226 1399.4896 1465.4906 1469.9356 1478.4297 1488.0857 2180.9077 2986.4049 2989.1066 2990.7504 3088.6033 3093.7555 3097.8531 3101.8472 4.0973 1.0353 1.5988 1.6783 2.3898 3.7847 5.6699 3.0341 2.3084 1.1647 1.4584 1.5764 2.5226 1.7960 1.3440 1.4418 1.1834 1.1938 1.0437 1.0485 1.0423 1.0527 12.5347 1.0828 1.0346 1.0349 1.1012 1.1003 1.1015 1.1009 0.0814 0.0273 0.0442 0.0742 0.1666 0.6497 1.0252 1.0248 1.1549 0.5899 0.7964 1.1436 1.8597 1.4557 1.2990 1.4690 1.3312 1.3776 1.3206 1.3347 1.3423 1.3735 35.1267 5.6900 5.4464 5.4539 6.1893 6.2050 6.2279 6.2406 2.3484 0.0024 0.8804 0.3170 0.3050 2.2406 1.0789 0.3495 2.4572 5.0541 0.1676 12.6263 5.1799 7.3411 0.0257 3.3687 15.5583 9.1960 4.5868 4.3009 16.6688 18.4951 9.8686 7.5563 21.9618 20.3506 1.2387 50.7162 19.4379 34.9250 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.33 0.00 0.00 -0.16 0.00 -0.23 -0.04 -0.03 0.23 -0.04 0.03 0.00 -0.13 0.00 0.00 -0.13 0.00 -0.43 -0.12 -0.08 -0.23 -0.10 -0.03 -0.23 0.19 -0.02 0.24 0.19 0.01 0.22 -0.11 0.03 0.43 -0.13 0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 -0.03 0.00 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 -0.22 0.01 -0.26 0.37 -0.18 -0.01 -0.07 0.17 0.37 0.07 0.18 -0.40 -0.41 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