Gaussian 09 GINC-KIMIK2021 CBGUSER 000137783 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 74.06020000000001 0 1 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23036.inp" -scrdir="/scratch/" chk=000137783.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 2 14 15 3 4 5 7 8 9 10 11 12 6 13 16 17 1.4732 1.0198 1.0198 1.5385 1.538 1.5177 1.0966 1.0971 1.0965 1.0971 1.0966 1.0966 1.3391 1.0901 1.0852 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 14 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 2 2 6 5 5 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 15 15 3 4 5 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 16 17 17 109.8035 109.8074 105.8165 107.3096 108.539 108.8618 108.9368 114.2866 108.769 111.9134 111.3124 111.288 107.2456 107.8451 106.9945 111.6518 111.4952 111.0948 107.4322 107.5068 107.4422 127.6493 115.8188 116.5313 120.0078 122.6503 117.3419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 13 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 6 13 6 13 6 13 16 17 16 17 53.6825 171.2658 -70.4928 -62.2684 55.3149 173.5563 -61.1207 58.8762 178.1329 -178.4442 -58.4473 60.8094 59.6849 179.6818 -61.0615 60.0509 -60.1309 -179.9464 176.5916 56.4098 -63.4057 -58.2493 -178.4312 61.7534 119.9499 -59.7386 0.0093 -179.6792 -121.9537 58.3578 -179.8427 0.1914 -0.1561 179.878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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= 1711 NPrTT= 8415 LenC2= 1699 LenP2D= 6513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.62D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00259 0.00437 0.00718 0.01553 0.02170 0.02912 0.02936 0.05022 0.05360 0.05510 0.05545 0.05599 0.05693 0.07173 0.14855 0.15373 0.15840 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16087 0.16271 0.16346 0.16636 0.22454 0.28150 0.29124 0.31803 0.33629 0.34004 0.34035 0.34049 0.34126 0.34471 0.34809 0.35232 0.35430 0.36042 0.44368 0.45270 0.58883 RFO step: Lambda=-1.28086317D-06. 1 2 3 0.00227579 0.00000403 0.00000000 0.00000485 0.00000391 0.00000391 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.82459 1.94068 1.94145 2.93443 2.93693 2.88977 2.08951 2.08991 2.08997 2.08541 2.09350 2.08534 2.56215 2.07974 2.07126 2.07141 1.97040 1.97222 1.94938 1.96453 1.86458 1.85068 1.91671 1.97076 1.89173 1.93465 1.91488 1.95453 1.88591 1.88869 1.88313 1.92145 1.92720 1.93437 1.88849 1.90176 1.88958 2.22384 1.96800 2.09132 2.11338 2.13663 2.03317 1.06947 -3.10859 -1.09344 -1.16386 0.94126 2.95640 -1.05230 1.02915 3.11973 -3.12720 -1.04575 1.04482 1.04255 3.12399 -1.06862 0.99792 -1.08622 3.10319 3.13332 1.04918 -1.04461 -0.98953 -3.07367 1.11573 2.24167 -0.89182 0.08265 -3.05084 -2.04491 1.10478 3.13548 -0.00323 -0.01472 3.12975 -0.00033 0.00008 0.00003 0.00024 0.00005 -0.00023 0.00007 0.00004 0.00009 0.00005 0.00002 0.00005 0.00019 0.00005 0.00002 0.00002 0.00017 0.00008 -0.00011 0.00001 0.00006 0.00007 -0.00003 -0.00007 -0.00003 0.00000 -0.00004 0.00017 0.00002 -0.00008 -0.00007 0.00012 0.00004 0.00000 -0.00008 -0.00007 -0.00002 -0.00005 0.00012 -0.00007 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00004 -0.00005 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 0.00003 0.00002 0.00002 0.00006 0.00005 0.00005 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 -0.00004 -0.00004 0.00006 0.00007 0.00000 -0.00003 0.00000 -0.00003 -0.00106 -0.00045 -0.00049 0.00052 0.00018 0.00042 -0.00012 -0.00012 0.00004 -0.00007 -0.00001 -0.00015 0.00000 -0.00002 -0.00005 -0.00006 0.00121 0.00153 0.00101 0.00022 -0.00005 0.00062 -0.00027 0.00005 -0.00058 -0.00012 0.00017 0.00049 -0.00006 -0.00008 -0.00043 0.00021 -0.00008 -0.00026 -0.00004 0.00011 0.00006 0.00015 -0.00043 0.00030 0.00016 -0.00004 -0.00011 0.00330 0.00306 0.00267 -0.00043 -0.00067 -0.00106 -0.00053 -0.00058 -0.00068 -0.00042 -0.00046 -0.00057 0.00048 0.00043 0.00032 0.00114 0.00111 0.00125 0.00121 0.00118 0.00132 0.00072 0.00069 0.00083 0.00393 0.00226 0.00319 0.00152 0.00391 0.00224 -0.00170 -0.00173 0.00008 0.00005 -0.00117 0.00022 0.00008 0.00044 0.00026 -0.00088 0.00025 0.00018 0.00016 0.00015 0.00005 0.00019 0.00018 0.00013 0.00006 0.00006 0.00136 0.00054 0.00002 0.00006 0.00138 0.00094 -0.00060 -0.00115 -0.00048 0.00004 -0.00042 0.00063 0.00016 -0.00023 -0.00019 0.00063 0.00028 0.00008 -0.00041 -0.00052 -0.00009 -0.00028 0.00085 -0.00057 -0.00032 0.00008 0.00024 -0.00074 -0.00053 0.00001 -0.00242 -0.00221 -0.00167 0.00061 0.00057 0.00045 -0.00076 -0.00080 -0.00092 0.00105 0.00101 0.00089 0.00046 0.00040 0.00028 0.00104 0.00097 0.00086 -0.00109 -0.00115 -0.00127 -0.00063 0.00047 -0.00064 0.00046 0.00121 0.00231 0.00083 -0.00040 -0.00034 -0.00157 -0.00222 -0.00023 -0.00040 0.00095 0.00043 -0.00046 0.00013 0.00006 0.00021 0.00007 0.00004 0.00004 0.00019 0.00012 0.00001 -0.00001 0.00255 0.00205 0.00101 0.00028 0.00133 0.00156 -0.00088 -0.00110 -0.00105 -0.00008 -0.00025 0.00112 0.00010 -0.00031 -0.00062 0.00083 0.00020 -0.00018 -0.00045 -0.00040 -0.00003 -0.00014 0.00041 -0.00027 -0.00016 0.00004 0.00012 0.00257 0.00253 0.00269 -0.00285 -0.00288 -0.00273 0.00008 -0.00001 -0.00023 -0.00118 -0.00127 -0.00149 0.00153 0.00144 0.00122 0.00160 0.00150 0.00153 0.00225 0.00215 0.00218 -0.00037 -0.00046 -0.00044 0.00330 0.00273 0.00255 0.00198 0.00512 0.00455 -0.00087 -0.00213 -0.00026 -0.00152 2.82236 1.94045 1.94105 2.93538 2.93737 2.88932 2.08965 2.08997 2.09018 2.08549 2.09353 2.08539 2.56234 2.07985 2.07127 2.07140 1.97295 1.97427 1.95038 1.96481 1.86591 1.85225 1.91583 1.96966 1.89067 1.93457 1.91462 1.95565 1.88601 1.88838 1.88251 1.92228 1.92740 1.93418 1.88803 1.90136 1.88955 2.22371 1.96841 2.09105 2.11322 2.13667 2.03330 1.07205 -3.10606 -1.09076 -1.16671 0.93837 2.95367 -1.05221 1.02914 3.11949 -3.12838 -1.04702 1.04333 1.04407 3.12543 -1.06740 0.99953 -1.08471 3.10472 3.13557 1.05133 -1.04243 -0.98990 -3.07414 1.11529 2.24497 -0.88909 0.08520 -3.04886 -2.03979 1.10933 3.13461 -0.00536 -0.01498 3.12823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000081 0.007575 0.002276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.195146e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 2 14 15 3 4 5 7 8 9 10 11 12 6 13 16 17 1.4947 1.027 1.0274 1.5528 1.5542 1.5292 1.1057 1.1059 1.106 1.1036 1.1078 1.1035 1.3558 1.1005 1.0961 1.0961 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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 2 2 14 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 2 2 6 5 5 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 15 15 3 4 5 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 16 17 17 112.8954 112.9999 111.691 112.559 106.8324 106.0363 109.8192 112.9161 108.388 110.8473 109.7143 111.9865 108.0548 108.2142 107.8953 110.0907 110.4206 110.831 108.2023 108.9631 108.2648 127.4168 112.7578 119.8237 121.0878 122.4199 116.4922 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 15 15 15 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 3 3 4 4 2 2 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 4 5 3 4 5 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 6 13 6 13 6 13 16 17 16 61.2764 -178.1092 -62.6497 -66.6844 53.93 169.3895 -60.2921 58.9659 178.7471 -179.1753 -59.9173 59.8638 59.7334 178.9914 -61.2274 57.1769 -62.2356 177.7995 179.5259 60.1135 -59.8515 -56.6961 -176.1086 63.9264 128.4383 -51.0978 4.7357 -174.8004 -117.1646 63.2993 179.6499 -0.1852 -0.8432 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 74.06020000000001 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.473237 0.000000 2.426116 1.538465 0.000000 2.444765 1.538040 2.503645 0.000000 2.433050 1.517750 2.567336 2.484211 0.000000 3.528539 2.565046 2.988099 3.590397 1.339055 0.000000 2.706386 2.197456 1.096646 3.478204 2.853634 2.958339 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0.31271 -0.21994 0.17172 0.03711 0.48301 0.97443 0.49811 0.24749 -0.08501 -0.72380 -0.20184 0.02358 -0.01114 0.00424 -0.00781 -0.00559 -0.00021 -0.00010 -0.00143 0.00121 0.00335 0.00005 -0.00004 -0.00270 0.00779 0.00986 0.01345 0.03661 0.01985 -0.01487 0.05654 0.01252 0.10810 0.08034 0.06041 -0.00752 0.02289 0.02603 0.12570 -0.00824 -0.00340 -0.00583 -0.39393 -0.56917 0.22118 -0.12659 0.31956 -0.62125 -0.55945 0.44870 0.30677 -0.01168 0.84811 -0.29738 -0.68452 -0.03497 -0.37550 0.25284 0.00047 -0.15840 0.15141 0.33147 -0.01733 0.11874 1.03144 1.86127 0.03642 -1.06890 -0.22472 -0.01954 -0.06773 1.74841 -2.52895 0.69088 1.02410 0.11491 0.53149 -1.01107 -0.40681 -0.48524 0.50585 0.45561 -0.69926 0.28891 -0.05596 -0.06413 -1.29956 -1.87678 -1.95032 -0.51638 0.54959 2.52000 1.11579 -0.09219 0.11158 -0.00264 0.08262 0.04454 -0.00230 -0.00002 -0.00022 -0.00019 -0.00030 -0.00005 -0.00026 0.00750 0.05498 0.06122 0.01114 0.09518 0.13165 0.08679 -0.00988 0.11906 -0.01093 -0.07897 -0.08183 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-1.80263 2.29257 -0.69898 -0.75819 0.08000 -0.11132 -0.43458 -0.89778 -0.06784 0.09294 0.30200 0.12605 0.25140 -0.78530 -0.43358 -0.01636 -0.67955 2.33089 0.65646 -2.61032 -1.64529 -1.06542 -0.05336 -0.09525 -0.04750 -0.05332 0.06907 -0.01508 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|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 1.15942 0.83095 0.84446 0.80148 0.93412 1.15975 0.96378 0.13869 0.48270 0.21777 1.17439 0.81404 0.74106 0.46173 0.86927 0.87887 0.80916 0.09216 -0.02918 0.00093 1.17425 0.81423 0.72652 0.69375 0.91912 0.87763 0.92066 0.23622 0.15370 0.24139 1.17424 0.81426 0.72815 0.68387 0.90142 0.91105 0.90638 0.19582 0.19753 0.20617 1.17449 0.81403 0.76430 0.44173 0.91251 0.91092 0.75568 -0.03304 0.11782 0.21870 1.17441 0.81424 0.75318 0.58225 0.94012 0.91757 0.77604 0.13858 0.21408 0.28414 0.51475 0.26640 0.51423 0.27254 0.51458 0.26982 0.51222 0.24783 0.51485 0.28122 0.51272 0.26434 0.51796 0.24932 0.51028 0.23697 0.51101 0.23992 0.51751 0.26856 0.52011 0.24919 -0.5095 -1.3490 -0.6528 1.5828 -36.2308 -38.2438 -41.1115 2.0065 0.5508 -2.4074 2.2979 0.2849 -2.5828 2.0065 0.5508 -2.4074 1.0525 6.4443 2.3224 3.8646 -0.8925 2.6920 0.4470 -5.1553 2.5039 5.2113 -395.8633 -224.0074 -193.2947 12.9336 -6.8094 -0.4260 0.0803 -3.6345 -11.2976 -108.2156 -111.8742 -71.8974 0.9013 0.4840 6.0191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.494707 0.000000 2.535013 1.552831 0.000000 2.448454 1.554159 2.542282 0.000000 2.415668 1.529203 2.568852 2.500657 0.000000 3.577290 2.587723 2.980472 3.587344 1.355833 0.000000 2.812214 2.203633 1.105723 3.513400 2.836399 2.955825 0.000000 2.784611 2.189287 1.105931 2.777057 3.515302 4.073861 1.789887 0.000000 3.498676 2.218193 1.105966 2.811239 2.865423 2.936056 1.791721 1.788274 0.000000 2.666790 2.193521 3.505202 1.103552 2.713589 3.934027 4.364204 3.786519 3.827526 0.000000 2.715591 2.200946 2.790609 1.107831 3.472918 4.546615 3.804671 2.566432 3.158242 1.791340 0.000000 3.423611 2.202938 2.792934 1.103516 2.784559 3.549129 3.815076 3.134212 2.608434 1.796395 1.792017 0.000000 2.620915 2.202666 3.538114 2.799812 1.100549 2.129248 3.829468 4.369045 3.899339 2.555148 3.797800 3.207551 0.000000 1.026965 2.117357 2.801319 3.378864 2.672913 3.585658 2.659710 3.142155 3.820018 3.623675 3.679349 4.262093 2.932800 0.000000 1.027371 2.118883 2.843688 2.637269 3.341014 4.499452 3.232672 2.677633 3.841609 2.911142 2.465857 3.679565 3.551294 1.700018 0.000000 4.422837 3.572682 4.076041 4.452772 2.138763 1.096061 3.985662 5.168908 3.982251 4.612162 5.478818 4.361093 2.469217 4.364128 5.398623 0.000000 3.994446 2.887181 2.670535 3.941010 2.152523 1.096142 2.493779 3.760343 2.401392 4.533197 4.760879 3.779373 3.120718 3.941153 4.805267 1.864066 0.000000 4.4261991 2.6576890 2.5804824 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= 82 82 82 82 82 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 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= 1711 NPrTT= 8415 LenC2= 1698 LenP2D= 6492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.83D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -251.293154253183 -251.354931631797 -0.061777378614 -251.487899960119 -0.132968328321 -251.489559702856 -0.001659742738 -251.491986914401 -0.002427211545 -251.492331358787 -0.000344444386 -251.492335440842 -0.000004082055 -251.492336009292 -0.000000568450 -251.492405219779 -0.000069210487 -251.492405337231 -0.000000117452 -251.492405331651 0.000000005580 -251.492405343210 -0.000000011559 -251.492405344366 -0.000000001156 -251.492405344416 -0.000000000049 -251.492405344422 -0.000000000006 -251.492405344420 0.000000000002 -251.492405344 16 2.504113814340e+02 -1.079238180199e+03 3.296724547285e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6740357. IVT= 39740 IEndB= 39740 NGot= 939524096 MDV= 933692451 LenX= 933692451 LenY= 933685286 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00434648e-01 -5.30718046e-01 -2.56827418e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003921724 0.009092935 0.013794473 -0.003027709 -0.007134509 -0.006984455 0.009554443 -0.002469479 -0.011550999 0.000118291 0.006129418 -0.002865153 -0.009039216 0.003794932 0.003141331 0.009018755 -0.005879222 -0.002286750 0.003914402 -0.002823692 0.004394829 -0.006322024 0.000965426 0.000414833 0.003462281 -0.002941351 -0.006523728 0.000595302 0.003876767 0.003773062 -0.006465589 -0.003410031 0.000315160 0.003044315 -0.000891852 -0.004105619 -0.006090757 0.006552582 0.003534914 0.008704118 -0.002196668 0.009549015 -0.012375981 0.003590309 -0.001805475 0.007384983 0.001944587 0.000293035 0.001446110 -0.008200154 -0.003088472 0.013794473 0.005822129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -251.497952503145 -251.498023366332 -0.000070863187 -251.498020091043 0.000003275289 -251.498025778288 -0.000005687245 -251.498046830059 -0.000021051771 -251.498046706876 0.000000123183 -251.498046944013 -0.000000237137 -251.498046969163 -0.000000025150 -251.498046970129 -0.000000000965 -251.498046970181 -0.000000000052 -251.498046970187 -0.000000000006 -251.498046970183 0.000000000004 -251.498046970 12 2.500969986573e+02 -1.074381857727e+03 3.274947505893e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6739913. IVT= 39740 IEndB= 39740 NGot= 939524096 MDV= 933692451 LenX= 933692451 LenY= 933685286 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= 3403 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 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 -13.967362 -9.939403 -9.896452 -9.887180 -9.880595 -9.880155 -0.805368 -0.698576 -0.653306 -0.615331 -0.546651 -0.469508 -0.437505 -0.415130 -0.390860 -0.383205 -0.346614 -0.333206 -0.327255 -0.318194 -0.293856 -0.282288 -0.225004 -0.174708 -0.020147 0.071718 0.106696 0.121108 0.123748 0.134427 0.137979 0.146977 0.160120 0.170711 0.185521 0.195013 0.200994 0.206850 0.221281 0.226428 0.260083 0.278365 0.298162 0.318257 0.327541 0.355762 0.366204 0.375812 0.404514 0.420795 0.427186 0.471093 0.486897 0.509613 0.527369 0.567442 0.615648 0.643513 0.708726 0.752557 0.872539 0.905700 0.953046 0.962978 0.975061 1.036294 1.062891 1.098820 1.111716 1.138056 1.164895 1.176554 1.263108 1.306025 1.367426 1.414267 22.420460 22.578365 22.629729 22.658390 22.703133 31.482034 22.049424 15.961966 15.956099 15.956680 15.956333 15.956357 1.680284 1.599660 1.508674 1.335430 1.399532 1.369278 1.135518 1.160915 1.069543 1.091746 1.076821 1.042889 1.158624 1.277978 1.260628 1.247935 1.123926 1.672257 1.359847 1.101495 1.160259 1.181251 1.112921 1.158919 1.105008 1.140164 1.380694 1.244085 1.033197 1.057621 1.090148 1.018818 1.369607 1.094510 1.192108 1.355146 1.553692 1.250387 1.385841 1.781608 1.796795 1.835432 1.634891 2.169588 2.005029 1.963843 2.063435 1.757940 2.144730 2.029103 2.156207 2.346254 2.216447 2.411710 2.984214 3.121890 2.962753 3.031115 3.302463 2.694887 2.668503 2.620470 2.674701 2.611170 2.687635 2.629621 2.697887 2.673886 3.150822 3.280018 57.400951 57.406943 57.398412 57.380023 57.396757 80.073467 2.500969986573D+02 PT233S 2017-07-11T16:20:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.533124 0.187570 -0.757475 -0.718892 -0.077153 -0.594612 0.218856 0.213236 0.215603 0.239953 0.203926 0.222940 0.232726 0.252751 0.249074 0.213929 0.230694 0.00000 -9.88015 -0.80537 -0.69858 -0.65331 -0.61533 -0.54665 -0.46951 -0.43751 -0.41513 -0.39086 -0.38321 -0.34661 -0.33321 -0.32725 -0.31819 -0.29386 -0.28229 -0.22500 -0.17471 -0.02015 0.07172 0.10670 0.12111 0.12375 0.13443 0.13798 0.14698 0.16012 0.17071 0.18552 0.19501 0.20099 0.20685 0.22128 0.22643 0.26008 0.27836 0.29816 0.31826 0.32754 0.35576 0.36620 0.37581 0.40451 0.42079 0.42719 0.47109 0.48690 0.50961 0.52737 0.56744 0.61565 0.64351 0.70873 0.75256 0.87254 0.90570 0.95305 0.96298 0.97506 1.03629 1.06289 1.09882 1.11172 1.13806 1.16490 1.17655 1.26311 1.30603 1.36743 1.41427 22.42046 22.57837 22.62973 22.65839 22.70313 31.48203 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 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 -13.96736 -9.93940 -9.89645 -9.88718 -9.88060 -9.88015 -0.80537 -0.69858 -0.65331 -0.61533 -0.54665 -0.46951 -0.43751 -0.41513 -0.39086 -0.38321 -0.34661 -0.33321 -0.32725 -0.31819 -0.29386 -0.28229 -0.22500 -0.17471 -0.02015 0.07172 0.10670 0.12111 0.12375 0.13443 0.13798 0.14698 0.16012 0.17071 0.18552 0.19501 0.20099 0.20685 0.22128 0.22643 0.26008 0.27836 0.29816 0.31826 0.32754 0.35576 0.36620 0.37581 0.40451 0.42079 0.42719 0.47109 0.48690 0.50961 0.52737 0.56744 0.61565 0.64351 0.70873 0.75256 0.87254 0.90570 0.95305 0.96298 0.97506 1.03629 1.06289 1.09882 1.11172 1.13806 1.16490 1.17655 1.26311 1.30603 1.36743 1.41427 22.42046 22.57837 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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 H 1S|2S|8 H 1S|2S|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 1.15937 0.83110 0.83460 0.79396 0.93244 1.19693 0.93161 0.15695 0.54668 0.20289 1.17445 0.81405 0.73954 0.47828 0.85923 0.87312 0.79710 0.08532 -0.02094 -0.00817 1.17428 0.81427 0.72552 0.70299 0.91568 0.87194 0.91260 0.23456 0.15638 0.22404 1.17428 0.81427 0.72770 0.68935 0.89522 0.90308 0.90140 0.19716 0.19284 0.20447 1.17454 0.81405 0.76386 0.45938 0.90569 0.88875 0.76463 -0.03484 0.13264 0.21664 1.17444 0.81428 0.75101 0.60160 0.93248 0.89772 0.78479 0.14484 0.20777 0.27729 0.51055 0.27310 0.51067 0.28184 0.51026 0.27866 0.50946 0.25350 0.51066 0.29015 0.51024 0.27067 0.51284 0.24832 0.50222 0.23381 0.50320 0.23805 0.51264 0.27879 0.51432 0.26397 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.586512 0.208003 -0.732262 -0.699766 -0.085344 -0.586207 0.216350 0.207483 0.211081 0.237034 0.199199 0.219097 0.238843 0.263973 0.258752 0.208571 0.221703 0.00000 -2.37481710e-01 -4.60619990e-01 -1.07760265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6036 -1.1708 -0.2739 1.3454 -36.2121 -39.2148 -39.7313 1.5083 -0.0507 -1.6365 2.1740 -0.8288 -1.3452 1.5083 -0.0507 -1.6365 0.2205 7.5599 6.8713 4.1925 -0.1917 3.5619 -0.1800 -4.1216 2.2213 4.8908 -394.8033 -229.0558 -192.9171 14.4105 -7.8627 1.9665 -3.8697 -5.0011 -14.3061 -111.5743 -111.7249 -74.9080 1.2046 1.6380 6.1212 0 -251.498047 1.586E-9 1.752E-4 1.6163043,-0.6161737,-1.0001306,1.121384,-0.0376784,-1.2167197 C01 [X(C5H11N1)] -0.2374817 -0.46062 -0.1077603 @ 0.000249615 -0.000166263 -0.000483889 -0.000191998 0.000402450 0.000797488 0.000118957 -0.000008876 -0.000116024 0.000120913 -0.000138894 -0.000014695 -0.000431733 -0.000042647 -0.000155472 0.000156149 -0.000088466 -0.000097555 0.000051662 -0.000048840 0.000024839 -0.000038394 0.000006524 -0.000028893 0.000013033 -0.000124244 -0.000080789 -0.000041444 0.000074125 -0.000067871 -0.000033070 0.000037514 -0.000013458 0.000021917 0.000030999 -0.000041922 0.000091829 0.000036267 0.000035594 -0.000050949 -0.000004664 0.000139687 -0.000036282 0.000033304 0.000067541 0.000002461 0.000035628 0.000010489 -0.000002667 -0.000033918 0.000024930 74.06020000000001 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000137783 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 74.06020000000001 0 1 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3321.inp" -scrdir="/scratch/" chk=000137783-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 000137783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000849 0.000191 0.022279 0.006228 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.994757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 245.2920747627 82 188 82 24 24 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 74.06020000000001 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.494707 0.000000 2.535013 1.552831 0.000000 2.448454 1.554159 2.542282 0.000000 2.415668 1.529203 2.568852 2.500657 0.000000 3.577290 2.587723 2.980472 3.587344 1.355833 0.000000 2.812214 2.203633 1.105723 3.513400 2.836399 2.955824 0.000000 2.784610 2.189287 1.105931 2.777057 3.515302 4.073861 1.789887 0.000000 3.498676 2.218193 1.105966 2.811239 2.865422 2.936055 1.791720 1.788274 0.000000 2.666789 2.193520 3.505202 1.103552 2.713589 3.934027 4.364203 3.786518 3.827526 0.000000 2.715591 2.200946 2.790609 1.107831 3.472918 4.546614 3.804671 2.566432 3.158242 1.791340 0.000000 3.423611 2.202938 2.792934 1.103516 2.784559 3.549130 3.815076 3.134213 2.608435 1.796395 1.792017 0.000000 2.620916 2.202666 3.538115 2.799812 1.100550 2.129248 3.829468 4.369046 3.899339 2.555148 3.797800 3.207552 0.000000 1.026965 2.117357 2.801319 3.378864 2.672913 3.585657 2.659711 3.142156 3.820018 3.623675 3.679350 4.262094 2.932800 0.000000 1.027370 2.118882 2.843688 2.637269 3.341014 4.499451 3.232672 2.677633 3.841608 2.911142 2.465857 3.679565 3.551294 1.700018 0.000000 4.422837 3.572683 4.076040 4.452772 2.138763 1.096061 3.985661 5.168907 3.982250 4.612162 5.478817 4.361093 2.469217 4.364127 5.398622 0.000000 3.994446 2.887182 2.670535 3.941010 2.152524 1.096142 2.493778 3.760343 2.401391 4.533197 4.760879 3.779373 3.120719 3.941153 4.805266 1.864066 0.000000 C5H11N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74.06020000000001 AuxInfo=1/0/N:6,3,4,5,2,1/E:(2,3)/CRV:1.3,4.3/rA:17NCCCC3C3HHHHHHHHHHH/rB:s1;s2;s2;s2;s5;s3;s3;s3;s4;s4;s4;s5;s1;s1;s6;s6;/rC:;;;;;;;;;;;;;;;;; 4.4261997 2.6576894 2.5804827 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= 1711 NPrTT= 8415 LenC2= 1698 LenP2D= 6492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.83D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -251.307480513280 -251.366234451757 -0.058753938477 -251.494215036426 -0.127980584668 -251.495311958227 -0.001096921802 -251.497771240964 -0.002459282737 -251.498107003821 -0.000335762857 -251.498111836830 -0.000004833009 -251.498112370810 -0.000000533980 -251.498042842169 0.000069528641 -251.498042937386 -0.000000095217 -251.498042930693 0.000000006693 -251.498042942467 -0.000000011774 -251.498042943672 -0.000000001205 -251.498042943712 -0.000000000040 -251.498042943713 -0.000000000001 -251.498042944 15 2.500970067842e+02 -1.074381908624e+03 3.274947841330e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6740053. IVT= 39880 IEndB= 39880 NGot= 939524096 MDV= 933692311 LenX= 933692311 LenY= 933685146 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= 3403 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= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6737322. 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= 3403 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= 2.58D-15 1.85D-09 XBig12= 9.75D+01 6.90D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.58D-15 1.85D-09 XBig12= 1.50D+01 1.21D+00. 51 vectors produced by pass 2 Test12= 2.58D-15 1.85D-09 XBig12= 4.10D-02 3.00D-02. 51 vectors produced by pass 3 Test12= 2.58D-15 1.85D-09 XBig12= 6.32D-06 4.19D-04. 18 vectors produced by pass 4 Test12= 2.58D-15 1.85D-09 XBig12= 7.42D-10 3.49D-06. 1 vectors produced by pass 5 Test12= 2.58D-15 1.85D-09 XBig12= 1.39D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 223 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.283 -3.826 56.556 0.761 -1.424 51.708 125.805 -14.910 88.315 4.386 -5.192 78.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT253.100S 2017-07-11T20:47:01.000+02:00 -13.96735 -9.93940 -9.89645 -9.88718 -9.88060 -9.88016 -0.80536 -0.69857 -0.65331 -0.61533 -0.54665 -0.46951 -0.43750 -0.41513 -0.39086 -0.38321 -0.34662 -0.33321 -0.32726 -0.31819 -0.29386 -0.28229 -0.22501 -0.17470 -0.02015 0.07171 0.10669 0.12111 0.12375 0.13443 0.13798 0.14698 0.16012 0.17070 0.18551 0.19500 0.20098 0.20684 0.22128 0.22642 0.26008 0.27834 0.29816 0.31826 0.32755 0.35577 0.36620 0.37581 0.40450 0.42077 0.42719 0.47109 0.48690 0.50962 0.52736 0.56743 0.61566 0.64352 0.70872 0.75255 0.87253 0.90569 0.95303 0.96298 0.97507 1.03629 1.06289 1.09882 1.11172 1.13806 1.16490 1.17656 1.26310 1.30601 1.36744 1.41426 22.42046 22.57836 22.62972 22.65839 22.70313 31.48204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C H H H H H H H H H H H -0.586411 0.207994 -0.732350 -0.699920 -0.085378 -0.586128 0.216366 0.207514 0.211113 0.237071 0.199233 0.219140 0.238829 0.263951 0.258734 0.208551 0.221691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N C C C C C -0.063726 0.207994 -0.097357 -0.044477 0.153452 -0.155886 0.00000 2.18651833e-01 4.81352124e-01 2.61175329e-02 7.52832157e+01 -3.82590796e+00 5.65561835e+01 7.60666144e-01 -1.42359752e+00 5.17082719e+01 -26.6437 -13.3105 -0.0007 0.0002 0.0004 9.9144 93.1713 231.2709 266.1368 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 93.0622 231.2464 266.1223 275.1636 279.9451 312.3209 361.9543 385.5703 412.7915 515.0044 633.7329 688.5043 711.2473 887.0421 913.1049 937.8032 946.3282 989.2166 1011.5225 1023.0296 1070.9684 1196.2690 1226.2161 1286.9508 1298.7572 1367.0521 1382.6906 1419.9224 1460.2011 1461.5632 1476.7171 1487.1601 1628.2460 1655.3526 2969.8588 2976.2364 3066.3602 3072.3697 3074.3821 3088.1638 3100.6723 3104.0089 3196.2515 3421.9821 3555.2981 2.4051 1.0309 1.1147 2.2934 1.0520 1.8988 2.0920 2.0128 2.2705 2.5143 1.5227 1.7369 3.1434 1.7930 1.5589 1.3439 1.8435 1.2902 1.1795 1.3244 1.3944 2.6996 3.0797 1.3609 2.0216 1.2096 1.2225 1.1870 1.0503 1.0525 1.0508 1.0754 1.1418 4.0988 1.0350 1.0373 1.0985 1.0995 1.0972 1.0670 1.0964 1.0896 1.1139 1.0441 1.0973 0.0123 0.0325 0.0465 0.1023 0.0486 0.1091 0.1615 0.1763 0.2279 0.3929 0.3603 0.4851 0.9369 0.8312 0.7658 0.6964 0.9727 0.7439 0.7111 0.8167 0.9423 2.2761 2.7283 1.3280 2.0091 1.3319 1.3770 1.4100 1.3194 1.3247 1.3502 1.4014 1.7835 6.6174 5.3785 5.4136 6.0858 6.1147 6.1103 5.9951 6.2108 6.1854 6.7045 7.2038 8.1717 0.0785 1.6144 43.9928 9.5945 6.4657 2.0951 7.4293 5.8088 15.6272 6.4918 198.1520 27.1957 0.2725 2.7182 0.7099 74.8299 0.0945 2.6234 15.4605 8.9047 9.1981 30.5050 26.7274 4.8924 12.1846 23.1664 12.0978 15.2664 2.0954 1.6582 9.7742 7.6412 31.0619 19.9622 26.8522 30.7047 6.1117 42.0967 62.8807 11.2393 25.2189 14.9465 28.4114 3.8182 0.1005 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.12 -0.01 -0.02 0.00 0.01 0.06 0.00 0.01 0.08 -0.13 0.00 -0.02 -0.01 0.03 0.16 0.01 -0.03 -0.24 0.05 0.00 0.12 0.01 0.00 0.03 -0.04 0.03 0.11 -0.16 0.00 -0.05 -0.12 -0.03 -0.11 -0.22 0.03 0.03 -0.01 0.08 0.50 0.22 0.01 0.03 0.12 0.00 -0.12 0.00 -0.03 -0.19 0.02 -0.09 -0.60 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 -0.26 -0.04 -0.12 -0.02 0.02 0.31 0.23 0.00 -0.12 0.39 0.04 0.25 -0.16 0.36 -0.30 -0.28 -0.42 0.04 -0.02 -0.01 -0.05 0.07 0.08 0.00 0.03 -0.08 -0.05 0.00 0.05 -0.04 0.04 0.04 0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 -0.01 0.02 0.04 -0.01 0.05 -0.02 0.00 -0.04 -0.02 0.02 -0.01 0.14 -0.02 0.14 -0.06 0.01 -0.21 -0.26 -0.01 0.14 0.08 0.00 0.08 0.03 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