Gaussian 09 GINC-KIMIK2030 CBGUSER 000223118 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 141.1014032 0 1 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26458.inp" -scrdir="/scratch/" chk=000223118.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 000223118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 6 6 6 8 9 9 9 10 10 10 11 11 11 7 5 22 23 5 7 9 5 8 10 7 8 11 12 13 14 15 16 17 18 19 20 21 1.3371 1.4259 1.0121 1.0122 1.4192 1.4008 1.4936 1.4194 1.3982 1.496 1.4041 1.4005 1.4919 1.09 1.1014 1.0986 1.0987 1.101 1.0984 1.098 1.1004 1.1001 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 22 5 5 7 5 5 8 2 2 3 7 7 8 1 1 3 4 4 6 3 3 3 13 13 14 4 4 4 16 16 17 6 6 6 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 23 23 7 9 9 8 10 10 3 4 4 8 11 11 3 6 6 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 114.621 114.7298 110.138 117.3793 120.8578 121.761 119.7521 120.8851 119.3611 119.8251 119.8808 120.1366 117.1561 121.6797 121.1641 118.4443 117.652 123.9034 121.6716 119.2728 119.0555 110.9413 111.5181 113.2649 108.38 106.0478 106.3737 111.0748 112.2596 111.8094 106.5555 108.1367 106.723 111.3152 111.423 112.4735 107.1253 107.0813 107.1302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 5 5 10 10 5 5 5 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 8 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 3 4 3 4 2 4 2 4 1 6 1 6 13 14 15 13 14 15 2 3 2 3 6 12 6 12 16 17 18 16 17 18 1 3 1 3 4 12 4 12 19 20 21 19 20 21 -155.9731 28.5819 -27.0685 157.4865 -175.746 -0.3128 3.7616 179.1948 -179.6984 0.1169 0.7987 -179.3859 -56.5222 64.395 -175.6475 122.9635 -116.1193 3.8382 175.6718 0.2411 -3.8498 -179.2805 0.0409 -179.8914 179.5699 -0.3625 58.1447 177.3336 -62.7541 -121.3788 -2.1899 117.7224 179.9693 0.1526 -0.138 -179.9547 -0.2319 179.7006 179.8748 -0.1927 -60.0535 59.4606 179.7731 119.8349 -120.651 -0.3385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3941 LenP2D= 13917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.10D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00805 0.00872 0.00886 0.01349 0.01473 0.01518 0.01554 0.01722 0.01895 0.02024 0.02056 0.02078 0.02098 0.07073 0.07180 0.07212 0.07225 0.07262 0.07278 0.15870 0.15930 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16047 0.16242 0.16581 0.20513 0.23670 0.24998 0.25002 0.25019 0.25192 0.25308 0.26300 0.32976 0.33147 0.33504 0.33548 0.33605 0.33652 0.33721 0.33833 0.33868 0.33880 0.34019 0.34464 0.34896 0.38230 0.40690 0.41869 0.43183 0.44499 0.44698 0.45645 0.45963 0.46861 0.57434 RFO step: Lambda=-4.29224308D-07. 1 2 0.00079530 0.00000051 0.00002331 0.00002331 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.69194 2.64531 1.91694 1.91716 2.70267 2.65630 2.86174 2.70361 2.66887 2.86769 2.66271 2.67667 2.86241 2.07308 2.09533 2.09507 2.07944 2.09697 2.08377 2.09668 2.08979 2.08973 2.08522 2.10627 2.11040 2.06652 2.03980 2.11599 2.12740 2.07437 2.09601 2.11281 2.08495 2.09727 2.10096 2.01183 2.12515 2.14620 2.04700 2.04395 2.19223 2.14717 2.07010 2.06591 1.94694 1.94663 1.93528 1.87955 1.87567 1.87645 1.95498 1.93686 1.95478 1.86939 1.87337 1.86983 1.94844 1.94843 1.93074 1.86122 1.88588 1.88603 3.14048 -0.00155 0.00186 -3.14018 -3.14129 0.00075 0.00047 -3.14068 3.14138 -0.00012 -0.00038 3.14131 -1.05004 1.05254 -3.13995 2.09172 -2.08888 0.00181 3.14129 -0.00075 -0.00049 3.14066 0.00011 3.14158 -3.14129 0.00017 1.05677 -3.13802 -1.04920 -2.08501 0.00338 2.09220 3.14120 -0.00049 -0.00018 3.14131 0.00048 -3.14098 -3.14132 0.00040 -1.04333 1.03815 3.13909 2.09848 -2.10322 -0.00228 0.00010 -0.00011 0.00000 -0.00002 -0.00002 0.00007 0.00017 -0.00001 0.00008 0.00007 0.00009 -0.00002 0.00018 0.00004 0.00001 0.00007 -0.00001 0.00001 0.00001 0.00007 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00007 0.00003 0.00009 -0.00012 -0.00009 0.00001 0.00007 -0.00001 -0.00007 0.00007 0.00004 -0.00010 0.00006 0.00004 0.00006 -0.00010 0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00008 -0.00001 0.00008 0.00003 -0.00001 -0.00005 0.00000 0.00006 -0.00002 0.00002 -0.00002 -0.00002 -0.00005 0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00002 0.00007 0.00002 -0.00004 0.00023 0.00047 -0.00001 0.00024 0.00026 0.00004 -0.00006 0.00058 0.00011 0.00000 0.00021 -0.00005 0.00000 -0.00004 0.00024 0.00003 0.00004 0.00006 0.00002 -0.00018 0.00058 0.00007 0.00027 -0.00034 -0.00041 0.00004 0.00037 -0.00006 -0.00020 0.00025 0.00002 -0.00032 0.00029 0.00024 -0.00001 -0.00023 0.00029 -0.00005 -0.00025 -0.00013 -0.00005 -0.00054 -0.00031 0.00079 0.00029 -0.00006 -0.00033 -0.00002 0.00060 -0.00031 0.00014 -0.00016 -0.00007 -0.00030 -0.00002 0.00030 0.00028 0.00059 0.00079 -0.00210 -0.00191 -0.00037 -0.00057 -0.00036 -0.00056 -0.00006 -0.00002 -0.00007 -0.00003 0.00021 -0.00030 -0.00034 0.00022 -0.00030 -0.00033 0.00045 0.00064 0.00046 0.00066 -0.00013 -0.00012 -0.00014 -0.00013 -0.00089 -0.00038 -0.00044 -0.00087 -0.00037 -0.00042 0.00054 0.00050 0.00017 0.00012 -0.00042 -0.00043 -0.00004 -0.00005 0.00027 0.00009 0.00020 -0.00014 -0.00032 -0.00021 -0.00006 -0.00024 -0.00012 -0.00009 -0.00008 -0.00006 0.00018 0.00005 -0.00005 -0.00006 0.00021 -0.00006 0.00006 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00016 0.00006 0.00009 0.00006 0.00016 -0.00022 -0.00001 0.00011 -0.00010 -0.00009 0.00001 0.00008 0.00022 -0.00018 -0.00004 -0.00004 0.00027 -0.00023 -0.00013 0.00002 0.00011 -0.00008 0.00000 -0.00003 0.00005 0.00013 -0.00005 -0.00006 -0.00001 -0.00005 0.00004 0.00009 0.00002 -0.00010 -0.00019 -0.00005 0.00018 0.00010 0.00009 -0.00003 0.00019 0.00021 0.00043 0.00030 0.00008 0.00027 0.00005 0.00033 0.00009 0.00036 0.00012 -0.00027 -0.00027 -0.00035 -0.00030 -0.00030 -0.00038 -0.00036 -0.00013 -0.00035 -0.00012 0.00003 -0.00002 0.00002 -0.00003 -0.00089 -0.00090 -0.00092 -0.00088 -0.00088 -0.00091 -0.00043 -0.00019 -0.00018 0.00006 0.00012 0.00017 -0.00012 -0.00008 -0.00006 -0.00004 -0.00009 0.00020 0.00022 0.00017 0.00017 -0.00022 -0.00005 -0.00007 -0.00013 0.00017 0.00065 0.00004 0.00019 0.00020 0.00026 -0.00011 0.00064 0.00015 0.00000 0.00024 -0.00006 -0.00001 -0.00001 0.00025 0.00003 0.00003 0.00007 -0.00028 -0.00026 0.00054 0.00013 0.00044 -0.00057 -0.00042 0.00015 0.00027 -0.00015 -0.00019 0.00033 0.00024 -0.00050 0.00025 0.00020 0.00025 -0.00045 0.00017 -0.00003 -0.00014 -0.00021 -0.00005 -0.00058 -0.00027 0.00092 0.00024 -0.00012 -0.00034 -0.00007 0.00064 -0.00022 0.00016 -0.00026 -0.00026 -0.00035 0.00016 0.00041 0.00037 0.00056 0.00098 -0.00190 -0.00148 -0.00007 -0.00049 -0.00009 -0.00051 0.00027 0.00007 0.00029 0.00009 -0.00005 -0.00057 -0.00069 -0.00008 -0.00060 -0.00071 0.00009 0.00051 0.00011 0.00054 -0.00010 -0.00014 -0.00013 -0.00016 -0.00178 -0.00128 -0.00136 -0.00175 -0.00125 -0.00133 0.00012 0.00031 -0.00002 0.00018 -0.00029 -0.00026 -0.00016 -0.00012 0.00021 0.00005 0.00011 0.00006 -0.00009 -0.00004 2.69211 2.64509 1.91689 1.91709 2.70254 2.65647 2.86238 2.70365 2.66906 2.86789 2.66297 2.67656 2.86305 2.07323 2.09533 2.09531 2.07938 2.09696 2.08376 2.09694 2.08981 2.08976 2.08528 2.10599 2.11014 2.06705 2.03993 2.11642 2.12684 2.07395 2.09616 2.11308 2.08481 2.09708 2.10129 2.01208 2.12465 2.14646 2.04720 2.04421 2.19178 2.14734 2.07008 2.06577 1.94673 1.94658 1.93470 1.87929 1.87659 1.87669 1.95486 1.93652 1.95471 1.87003 1.87315 1.86998 1.94818 1.94817 1.93039 1.86138 1.88629 1.88639 3.14104 -0.00057 -0.00004 3.14153 -3.14136 0.00026 0.00037 -3.14120 -3.14154 -0.00004 -0.00008 3.14141 -1.05009 1.05197 -3.14064 2.09164 -2.08948 0.00110 3.14137 -0.00024 -0.00038 3.14119 0.00001 3.14144 -3.14142 0.00001 1.05499 -3.13930 -1.05056 -2.08676 0.00213 2.09087 3.14132 -0.00017 -0.00020 3.14149 0.00019 -3.14124 -3.14148 0.00028 -1.04312 1.03820 3.13920 2.09854 -2.10331 -0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000046 0.003539 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.673680e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 4 6 6 6 8 9 9 9 10 10 10 11 11 11 7 5 22 23 5 7 9 5 8 10 7 8 11 12 13 14 15 16 17 18 19 20 21 1.4245 1.3998 1.0144 1.0145 1.4302 1.4057 1.5144 1.4307 1.4123 1.5175 1.409 1.4164 1.5147 1.097 1.1088 1.1087 1.1004 1.1097 1.1027 1.1095 1.1059 1.1058 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 22 5 5 7 5 5 8 2 2 3 7 7 8 1 1 3 4 4 6 3 3 3 13 13 14 4 4 4 16 16 17 6 6 6 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 22 23 23 7 9 9 8 10 10 3 4 4 8 11 11 3 6 6 6 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.6804 120.9167 118.4026 116.8717 121.2371 121.8912 118.8527 120.0923 121.055 119.459 120.1647 120.3763 115.2696 121.762 122.9684 117.2844 117.1099 125.6057 123.024 118.6082 118.3678 111.5516 111.5335 110.8833 107.6905 107.4679 107.5128 112.0123 110.9736 112.0007 107.1081 107.3362 107.1333 111.6373 111.6369 110.6235 106.6402 108.0531 108.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 23 23 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 5 5 10 10 5 5 5 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 3 4 3 4 2 4 2 4 1 6 1 6 13 14 15 13 14 15 2 3 2 3 6 12 6 12 16 17 18 16 17 18 1 3 1 3 4 12 4 12 19 20 21 19 20 179.9365 -0.0889 0.1064 180.081 -179.9826 0.0429 0.0267 -179.9479 -180.0123 -0.0066 -0.0216 179.9841 -60.163 60.3061 -179.906 119.8468 -119.6841 0.1037 179.9824 -0.0432 -0.0281 179.9463 0.0064 179.9992 -179.9829 0.0099 60.5485 -179.7953 -60.115 -119.4623 0.1939 119.8742 179.9778 -0.0279 -0.0106 179.9838 0.0277 -179.9651 -179.9841 0.0231 -59.7784 59.4816 179.8567 120.2342 -120.5058 -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 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.812409 0.000000 2.352508 2.461805 0.000000 4.113132 2.462671 2.460026 0.000000 3.629265 1.425935 1.419221 1.419421 0.000000 2.345604 4.262105 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13090 0.86139 1.02175 0.90454 1.20082 1.35890 1.39369 0.35628 0.44291 0.49587 1.15924 0.83111 0.83020 0.80423 0.95345 0.97274 1.17981 0.17962 0.15562 0.55478 1.17424 0.81401 0.74563 0.35451 0.90615 0.89898 0.83252 -0.09512 -0.07383 0.26208 1.17428 0.81400 0.74987 0.33687 0.91156 0.89717 0.81466 -0.07643 -0.27787 0.22011 1.17437 0.81389 0.75611 0.42725 0.84673 0.91808 0.80974 -0.00208 -0.00357 0.19545 1.17427 0.81403 0.75036 0.35190 0.91996 0.89817 0.81213 -0.08062 -0.20054 0.23069 1.17437 0.81377 0.77427 0.32377 0.76161 0.91094 0.87028 0.07623 0.08493 0.19256 1.17436 0.81395 0.75017 0.54405 0.91846 0.93274 0.78106 0.22145 0.25795 0.26169 1.17413 0.81432 0.71967 0.73157 0.95039 0.87970 0.92490 0.29975 0.15143 0.21108 1.17415 0.81430 0.72192 0.73060 0.90559 0.92108 0.92379 0.19465 0.26176 0.22058 1.17415 0.81432 0.72319 0.71868 0.90040 0.91820 0.93103 0.17440 0.22482 0.23535 0.52053 0.23646 0.50911 0.24997 0.51226 0.26377 0.50944 0.22514 0.51014 0.25096 0.51377 0.24535 0.51385 0.26793 0.51033 0.25469 0.51048 0.25527 0.51410 0.26391 0.50625 0.19701 0.50636 0.19690 2.4419 0.0325 -1.0957 2.6767 -61.0423 -58.3316 -68.6209 3.8894 -3.6400 -1.7585 1.6227 4.3333 -5.9560 3.8894 -3.6400 -1.7585 14.8793 8.2434 -3.9187 2.7168 -2.5454 -11.5553 -7.7651 3.5306 -3.0242 -5.6263 -1219.7289 -956.2778 -92.1635 11.6754 -44.5796 -6.0067 -6.0612 -13.3688 -2.4972 -369.6608 -228.2225 -191.3370 -14.9230 -11.3478 -9.4918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.860521 0.000000 2.416794 2.444217 0.000000 4.213584 2.453388 2.482278 0.000000 3.711901 1.399838 1.430191 1.430689 0.000000 2.417438 4.275226 2.503503 2.486229 2.875388 0.000000 1.424511 3.701182 1.405652 2.789073 2.416327 1.409046 0.000000 3.686136 3.730520 2.835428 1.412307 2.447769 1.416433 2.386553 0.000000 2.858780 2.904946 1.514366 3.877372 2.566138 3.881840 2.553107 4.349665 0.000000 5.731098 2.896785 3.870702 1.517516 2.554775 3.871919 4.306587 2.551205 5.120410 0.000000 2.855602 5.789681 3.880419 3.884493 4.389874 1.514722 2.554753 2.575991 5.100584 5.125174 0.000000 4.574624 4.612469 3.932442 2.163741 3.437690 2.164792 3.385657 1.097026 5.446691 2.741192 2.778786 0.000000 3.622978 2.905035 2.180909 4.246850 2.897828 4.538884 3.288078 4.872510 1.108801 5.340677 5.787960 5.949410 0.000000 3.621318 2.907010 2.180578 4.246647 2.898426 4.537702 3.286851 4.871646 1.108662 5.340596 5.786522 5.948366 1.790439 0.000000 2.368988 3.988286 2.166148 4.648360 3.475664 4.063437 2.654394 4.842374 1.100392 6.006673 5.026802 5.918763 1.781233 1.781633 0.000000 6.233545 2.901907 4.243222 2.190095 2.892219 4.532468 4.834103 3.291314 5.345781 1.109668 5.812158 3.512153 5.335452 5.628193 6.287541 0.000000 6.210232 3.984362 4.653495 2.171792 3.472177 4.062816 4.811476 2.646910 6.015020 1.102686 5.071910 2.371607 6.290740 6.289272 6.819168 1.779662 0.000000 6.232652 2.896375 4.240489 2.189835 2.889071 4.533854 4.833350 3.293434 5.341535 1.109517 5.814741 3.515990 5.622438 5.331005 6.284346 1.787772 1.779828 0.000000 2.848830 6.274155 4.233996 4.534197 4.899724 2.180053 2.889662 3.309498 5.299374 5.807044 1.105867 3.550595 5.863567 6.127293 5.087804 6.346041 5.790595 6.593782 0.000000 2.844773 6.274501 4.232710 4.535403 4.899943 2.180024 2.887737 3.310979 5.297059 5.808798 1.105837 3.552920 6.126125 5.860045 5.085108 6.593284 5.791751 6.350986 1.773755 0.000000 3.942934 6.279394 4.667818 4.089495 4.902052 2.165505 3.460177 2.678699 6.005069 5.081626 1.103448 2.421596 6.655494 6.653449 6.038644 5.800475 4.791417 5.803492 1.787976 1.788045 0.000000 5.765100 1.014401 3.369455 2.661422 2.106576 4.871638 4.518927 4.061882 3.918500 2.525292 6.371916 4.771207 3.855568 3.857970 5.002652 2.354383 3.618621 2.348990 6.911729 6.912954 6.719431 0.000000 4.984232 1.014519 2.651102 3.377923 2.109060 4.874746 4.040700 4.552328 2.534044 3.910417 6.366075 5.505212 2.358570 2.362728 3.626599 3.851966 4.998871 3.846793 6.772408 6.772595 6.974843 1.742785 0.000000 1.4431280 1.0107348 0.6012225 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3936 LenP2D= 13861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.13D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -503.881961885878 -503.954054994523 -0.072093108645 -504.102920198073 -0.148865203550 -504.112899442169 -0.009979244096 -504.122056195845 -0.009156753676 -504.122668465253 -0.000612269408 -504.122678320543 -0.000009855290 -504.122682476009 -0.000004155466 -504.122643374209 0.000039101800 -504.122643419710 -0.000000045502 -504.122643601717 -0.000000182006 -504.122643697799 -0.000000096082 -504.122643703417 -0.000000005619 -504.122643703496 -0.000000000078 -504.122643703510 -0.000000000014 -504.122643703517 -0.000000000007 -504.122643704 16 5.021152473588e+02 -2.405652194417e+03 7.853224634539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.60724261e-01 1.28008760e-02 -4.31093402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.053692269 0.031502187 -0.000800749 -0.010120053 -0.004769129 -0.008623122 0.001396694 -0.003928604 0.000549452 0.003516367 -0.001986423 0.000228340 0.005864348 0.001655381 0.004476011 -0.000096393 -0.003686980 -0.000029913 0.045378948 -0.027926727 0.000088079 -0.001034948 0.001880327 -0.000571496 -0.003282536 0.009771914 0.003911923 0.007138936 -0.003187792 0.004093958 -0.011856330 -0.002083931 0.000168228 0.000061270 -0.003880754 -0.000063381 0.003978699 0.001913297 0.001975982 0.004220138 0.003567619 -0.004724157 -0.003144600 -0.002541612 -0.000899131 0.004704801 0.001499570 0.002526077 -0.002357485 -0.002365105 -0.000717219 0.006206644 0.001350209 -0.005145090 -0.003894406 0.001214972 0.002204952 -0.003816029 0.001290681 -0.002452014 0.003231756 -0.003349430 -0.000005766 0.009342618 -0.008008291 0.001952949 -0.001746170 0.012068621 0.001856086 0.053692269 0.010740162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.133196657468 -504.133219037805 -0.000022380337 -504.133217425903 0.000001611902 -504.133220876346 -0.000003450442 -504.133220892899 -0.000000016554 -504.133220909447 -0.000000016547 -504.133220910147 -0.000000000701 -504.133220910185 -0.000000000038 -504.133220910191 -0.000000000006 -504.133220910 9 5.015681941435e+02 -2.391604965904e+03 7.787268567407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13097 0.86135 1.02360 0.91698 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0.51166 0.27339 0.49648 0.18069 0.49626 0.18101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F N C C C C C C C C C H H H H H H H H H H H H -0.211441 -0.701303 0.153537 0.367688 0.196071 0.320420 0.019925 -0.617687 -0.839691 -0.858550 -0.798086 0.234129 0.223891 0.224265 0.268733 0.223298 0.239591 0.223094 0.235788 0.235838 0.214945 0.322825 0.322722 0.00000 1.33703960e+00 5.18827404e-02 6.31916464e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3984 0.1319 0.0161 3.4010 -59.3492 -58.0247 -69.1370 5.4563 0.0114 -0.0391 2.8211 4.1456 -6.9667 5.4563 0.0114 -0.0391 27.7793 10.4870 0.1569 6.5437 -0.3573 0.2936 -7.2780 3.8338 0.0945 -0.0808 -1223.3787 -965.8456 -91.7864 30.3954 -1.8384 4.7184 2.4138 -1.9692 2.8079 -372.9341 -235.5999 -194.5042 1.0404 -0.7116 -7.9608 0 -504.1332209 8.681E-9 8.164E-5 2.0974399,3.0821503,-5.1795902,4.0566285,0.008502,-0.0290764 C01 [X(C9H12F1N1)] 1.3370396 0.0518827 0.0063192 @ -0.000084958 0.000051635 -0.000004037 0.000000052 -0.000000255 0.000003366 0.000205799 -0.000185791 0.000017322 0.000125898 -0.000012367 0.000006481 -0.000050414 0.000029185 -0.000021237 0.000290953 -0.000097338 -0.000010287 -0.000135385 0.000088829 0.000017477 -0.000105489 0.000103318 -0.000009333 -0.000155579 0.000234814 0.000088768 0.000060118 -0.000084400 0.000087570 -0.000242497 -0.000076014 0.000001595 -0.000002150 -0.000041081 0.000000770 0.000053907 -0.000022540 -0.000009888 0.000053878 0.000024814 -0.000042332 -0.000019232 -0.000071039 -0.000036230 0.000018615 0.000055363 -0.000017831 -0.000042942 0.000004801 -0.000014773 0.000048075 0.000028840 -0.000050699 0.000007915 0.000027046 0.000012704 0.000007224 0.000024572 -0.000014474 0.000052644 -0.000020801 -0.000001093 -0.000029759 -0.000041974 0.000003592 -0.000056674 -0.000019617 -0.000007433 141.1014032 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000223118 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12FN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.1014032 0 1 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30184.inp" -scrdir="/scratch/" chk=000223118-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 000223118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000083 0.008126 0.002297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.050421e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.1766951182 134 312 134 41 41 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.860522 0.000000 2.416794 2.444217 0.000000 4.213584 2.453387 2.482278 0.000000 3.711901 1.399838 1.430190 1.430689 0.000000 2.417437 4.275226 2.503503 2.486229 2.875388 0.000000 1.424512 3.701182 1.405653 2.789072 2.416327 1.409045 0.000000 3.686136 3.730520 2.835427 1.412307 2.447769 1.416433 2.386552 0.000000 2.858781 2.904946 1.514366 3.877371 2.566138 3.881840 2.553108 4.349665 0.000000 5.731098 2.896785 3.870702 1.517516 2.554775 3.871919 4.306586 2.551205 5.120410 0.000000 2.855601 5.789682 3.880419 3.884494 4.389875 1.514723 2.554753 2.575992 5.100585 5.125175 0.000000 4.574624 4.612469 3.932442 2.163741 3.437690 2.164792 3.385657 1.097026 5.446691 2.741192 2.778786 0.000000 3.622978 2.905035 2.180909 4.246850 2.897828 4.538884 3.288079 4.872510 1.108801 5.340677 5.787961 5.949410 0.000000 3.621318 2.907010 2.180577 4.246647 2.898426 4.537701 3.286851 4.871646 1.108662 5.340595 5.786522 5.948365 1.790439 0.000000 2.368989 3.988286 2.166148 4.648360 3.475664 4.063437 2.654394 4.842374 1.100392 6.006673 5.026803 5.918763 1.781232 1.781632 0.000000 6.233545 2.901908 4.243222 2.190095 2.892219 4.532468 4.834103 3.291314 5.345782 1.109668 5.812158 3.512152 5.335453 5.628194 6.287541 0.000000 6.210232 3.984362 4.653495 2.171792 3.472177 4.062816 4.811475 2.646911 6.015020 1.102686 5.071911 2.371606 6.290741 6.289272 6.819168 1.779662 0.000000 6.232652 2.896375 4.240489 2.189835 2.889071 4.533854 4.833349 3.293434 5.341535 1.109517 5.814741 3.515989 5.622439 5.331004 6.284346 1.787772 1.779828 0.000000 2.848830 6.274155 4.233996 4.534197 4.899724 2.180052 2.889662 3.309497 5.299375 5.807043 1.105866 3.550594 5.863567 6.127292 5.087804 6.346040 5.790595 6.593782 0.000000 2.844773 6.274501 4.232710 4.535403 4.899943 2.180025 2.887737 3.310980 5.297060 5.808798 1.105838 3.552921 6.126125 5.860045 5.085108 6.593285 5.791751 6.350987 1.773755 0.000000 3.942934 6.279394 4.667819 4.089496 4.902052 2.165505 3.460178 2.678699 6.005070 5.081626 1.103449 2.421596 6.655494 6.653449 6.038645 5.800475 4.791417 5.803493 1.787976 1.788045 0.000000 5.765101 1.014402 3.369455 2.661422 2.106576 4.871639 4.518927 4.061882 3.918500 2.525291 6.371917 4.771207 3.855569 3.857971 5.002652 2.354384 3.618621 2.348989 6.911729 6.912955 6.719431 0.000000 4.984233 1.014519 2.651102 3.377923 2.109059 4.874746 4.040700 4.552328 2.534044 3.910416 6.366075 5.505211 2.358571 2.362728 3.626599 3.851967 4.998871 3.846793 6.772408 6.772596 6.974843 1.742785 0.000000 C9H12FN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:11,10,9,8,6,4,3,7,5,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23FNC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s2s3s4;;s1s3s6;s4s6;s3;s4;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4431282 1.0107347 0.6012225 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= 4095 NPrTT= 20770 LenC2= 3936 LenP2D= 13861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.13D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -503.908210187539 -503.976682133806 -0.068471946267 -504.114963304313 -0.138281170507 -504.122960128752 -0.007996824439 -504.132540017114 -0.009579888362 -504.133183987086 -0.000643969972 -504.133194136848 -0.000010149761 -504.133198076057 -0.000003939210 -504.133208365815 -0.000010289758 -504.133208350807 0.000000015008 -504.133208560781 -0.000000209974 -504.133208628732 -0.000000067951 -504.133208634358 -0.000000005626 -504.133208634433 -0.000000000075 -504.133208634471 -0.000000000038 -504.133208634473 -0.000000000002 -504.133208634 16 5.015682183009e+02 -2.391605005458e+03 7.787268834041e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.72D+02 8.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.82D+01 1.68D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.31D-01 6.69D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 9.31D-05 1.18D-03. 38 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 8.72D-09 1.18D-05. 4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 1.15D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 1.24D-15 5.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.900 5.839 121.918 0.004 -0.004 58.563 257.048 12.977 222.286 0.010 -0.008 90.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT768.900S Sun Dec 3 22:18:33 2017 -24.25436 -14.00555 -9.96437 -9.94316 -9.90708 -9.90197 -9.90052 -9.89499 -9.89413 -9.89363 -9.88275 -1.07938 -0.84021 -0.76464 -0.70746 -0.69353 -0.63368 -0.60980 -0.60516 -0.52917 -0.52106 -0.48082 -0.47293 -0.41612 -0.40617 -0.39125 -0.39098 -0.37070 -0.36335 -0.36226 -0.35572 -0.34667 -0.34270 -0.32443 -0.31616 -0.30574 -0.30374 -0.28955 -0.25316 -0.19992 -0.16370 -0.01983 -0.00709 0.04652 0.06227 0.08542 0.10834 0.10897 0.11756 0.12897 0.14121 0.14686 0.15422 0.16190 0.17069 0.17274 0.18007 0.18876 0.19928 0.20052 0.21011 0.24224 0.24661 0.25976 0.26500 0.27158 0.27327 0.29701 0.30527 0.32125 0.33276 0.34204 0.35489 0.36822 0.37441 0.38717 0.39130 0.41129 0.42316 0.42678 0.43602 0.45506 0.46203 0.46268 0.48319 0.49547 0.50574 0.53000 0.58895 0.59142 0.60586 0.64548 0.65514 0.72261 0.74243 0.78333 0.81673 0.85065 0.89365 0.91798 0.94123 0.94396 0.97182 0.98452 1.00142 1.01618 1.04774 1.05277 1.07426 1.08725 1.09297 1.10186 1.13112 1.14193 1.16585 1.23219 1.25211 1.27551 1.31571 1.32545 1.37870 1.43245 1.94152 22.29841 22.56376 22.58801 22.62780 22.63355 22.64834 22.69750 22.72394 22.81833 31.49956 53.00890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F N C C C C C C C C C H H H H H H H H H H H H -0.211435 -0.701305 0.153712 0.367763 0.195943 0.320428 0.019877 -0.617715 -0.839777 -0.858566 -0.798095 0.234132 0.223897 0.224271 0.268744 0.223292 0.239588 0.223089 0.235798 0.235846 0.214948 0.322837 0.322728 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F N C C C C C C C C C -0.211435 -0.055741 0.153712 0.367763 0.195943 0.320428 0.019877 -0.383583 -0.122866 -0.172597 -0.111502 0.00000 1.33803025e+00 8.01559846e-03 1.96241145e-03 1.34899589e+02 5.83936522e+00 1.21918435e+02 3.67121540e-03 -3.66548569e-03 5.85626928e+01 -10.5822 -3.4099 -0.0005 0.0003 0.0009 5.9192 80.3894 114.2959 134.0573 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.3757 114.2597 134.0527 157.9125 166.7126 190.6248 254.6462 281.7053 290.9084 308.6264 318.8206 325.9480 350.6670 398.7259 438.0298 474.7646 518.8506 562.6189 574.5089 636.0828 682.7481 751.8970 822.2864 880.1816 924.9647 994.7427 1011.7652 1037.2372 1039.4511 1042.4725 1049.1482 1085.4974 1125.1163 1222.8720 1275.9855 1352.6353 1382.7086 1394.1539 1401.9731 1402.4899 1431.0458 1457.2719 1462.2508 1475.3144 1479.0460 1483.5826 1493.3919 1502.8722 1597.5970 1628.3988 1648.6123 2947.8182 2956.9378 2979.5599 3012.8071 3023.1281 3055.8214 3081.8265 3086.3358 3109.6197 3121.6306 3580.3192 3718.7005 1.0422 2.7767 2.9580 1.2101 1.9053 1.2694 2.8207 2.5907 2.2790 4.5359 1.3960 3.2186 2.9185 1.3238 6.0090 6.4623 3.2697 4.2157 2.8387 6.2788 5.5593 4.5099 2.7554 1.3022 2.4537 1.4439 1.6933 1.8602 1.4742 1.4748 1.5119 3.9825 1.9548 1.9659 2.3318 6.7739 3.5552 1.3195 1.4162 1.2660 2.4908 1.4279 1.0450 1.0444 1.0974 1.0454 1.3531 2.3073 7.1734 1.3877 3.6850 1.0397 1.0405 1.0367 1.0975 1.0979 1.0977 1.0950 1.0992 1.0937 1.0914 1.0447 1.1035 0.0040 0.0214 0.0313 0.0178 0.0312 0.0272 0.1078 0.1211 0.1136 0.2546 0.0836 0.2015 0.2114 0.1240 0.6793 0.8582 0.5186 0.7862 0.5520 1.4968 1.5268 1.5022 1.0977 0.5944 1.2368 0.8418 1.0213 1.1791 0.9385 0.9443 0.9805 2.7648 1.4580 1.7321 2.2368 7.3021 4.0047 1.5110 1.6400 1.4672 3.0053 1.7866 1.3165 1.3393 1.4144 1.3557 1.7779 3.0704 10.7872 2.1681 5.9011 5.3231 5.3604 5.4226 5.8696 5.9120 6.0394 6.1272 6.1691 6.2308 6.2659 7.8900 8.9907 0.4464 2.2501 0.1330 1.0825 3.6866 0.2856 2.4817 0.9112 21.6368 2.2114 246.1003 2.2315 3.0921 2.3146 2.3577 4.4586 0.3747 0.2974 2.5536 0.1755 2.7715 7.8202 4.8429 12.8818 4.9416 6.7885 19.8527 7.6347 1.1465 0.0120 11.1238 92.0088 15.3612 8.8608 9.4724 19.1294 9.3830 9.4994 20.7887 4.0949 1.0379 21.2826 10.9772 15.8458 0.7643 13.6524 45.2767 109.5558 9.8782 58.5813 159.1896 52.7996 42.2128 45.4238 29.4492 27.5922 21.5981 14.9497 19.2782 5.1160 17.9670 50.9337 25.4657 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.24 -0.43 0.33 -0.24 0.43 0.34 0.00 0.00 -0.52 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.02 -0.23 0.03 0.08 0.23 -0.03 0.08 0.00 0.00 -0.30 0.04 -0.13 -0.19 0.00 0.00 -0.34 -0.04 0.13 -0.19 0.02 0.18 0.14 -0.02 -0.18 0.14 0.00 0.00 0.40 0.00 0.00 0.25 0.00 0.00 0.30 0.00 0.00 0.22 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 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