Gaussian 09 GINC-KIMIK2074 CBGUSER 000267660 EM64L-G09RevD.01 2-Mar-2018 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 177.0642095999999 0 1 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1867.inp" -scrdir="/scratch/" chk=000267660.chk nprocshared=4 mem=3GB #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 000267660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 14 14 14 14 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 2 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 10 12 11 11 11 10 9 10 13 8 9 14 9 12 12 11 15 1.3414 1.3359 1.336 1.1957 1.4125 1.4106 1.0226 1.3655 1.4272 1.0102 1.358 1.4066 1.3603 1.5704 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 8 8 9 9 6 5 5 6 4 4 5 1 1 1 2 2 3 7 7 8 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 13 13 9 14 14 12 12 6 7 7 5 11 11 2 3 10 3 10 10 8 15 15 122.6806 116.0329 121.2865 108.7165 120.5814 130.7021 104.53 105.466 121.9359 129.3324 108.7318 126.5401 119.9428 113.5171 104.4329 104.4327 118.1739 105.6859 111.5484 111.5515 112.5558 122.2527 125.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 9 9 13 13 9 14 8 8 14 14 12 12 9 9 6 6 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 10 10 10 10 10 10 9 9 9 9 10 10 10 10 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 11 6 7 6 7 4 11 4 11 12 12 5 7 5 7 5 6 8 15 7 15 1 2 3 1 2 3 -179.9519 0.056 0.0455 -179.9467 0.031 -179.9732 -179.9662 0.0296 -0.0134 179.9955 -179.9913 0.0024 -0.0014 179.9923 -179.9976 0.0094 -0.0187 -179.9931 0.0202 179.9937 -179.9057 -58.8751 59.0612 0.0982 121.1289 -120.9349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 15 15 15 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= 3081 NPrTT= 16551 LenC2= 2796 LenP2D= 9992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.66D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00829 0.01436 0.01527 0.01539 0.01551 0.01610 0.01661 0.01921 0.01956 0.09634 0.10436 0.14333 0.15931 0.16009 0.19064 0.21956 0.23988 0.24813 0.24950 0.25000 0.25073 0.27154 0.28473 0.34572 0.35494 0.38325 0.38894 0.43411 0.43923 0.44347 0.45177 0.46525 0.49212 0.50809 0.54752 0.58120 0.61522 1.02628 RFO step: Lambda=-1.26588713D-05. 1 2 3 0.00283373 0.00000701 0.00000000 0.00000443 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.71178 2.64998 2.65011 2.35405 2.64454 2.63462 1.93672 2.64881 2.62240 1.92525 2.55198 2.63006 2.57407 2.95349 2.05256 2.20418 2.05340 2.02561 1.92072 2.06850 2.29396 1.79992 1.77069 2.12251 2.24240 1.91828 2.24574 2.09531 1.94214 1.86258 1.86253 1.96463 1.88227 1.94350 1.94348 2.01517 2.14690 2.12111 -3.14038 0.00113 0.00129 -3.14038 0.00072 3.14066 -3.14095 -0.00101 0.00026 -3.14157 3.14157 0.00004 0.00025 -3.14127 3.14135 -0.00032 0.00053 3.14158 -0.00049 -3.14155 3.14154 -1.05078 1.05075 0.00143 2.09231 -2.08935 0.00089 -0.00164 -0.00166 -0.00069 0.00015 0.00048 -0.00015 -0.00027 0.00017 0.00004 -0.00018 -0.00003 -0.00014 0.00037 -0.00003 -0.00009 -0.00010 0.00019 0.00026 -0.00018 -0.00008 -0.00015 -0.00032 0.00022 -0.00009 -0.00013 -0.00016 -0.00008 0.00025 0.00001 0.00001 -0.00003 0.00024 -0.00009 -0.00011 0.00034 -0.00021 -0.00013 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00002 -0.00006 0.00011 -0.00003 -0.00010 0.00006 0.00150 -0.00067 -0.00067 0.00006 0.00003 -0.00016 0.00013 0.00105 -0.00054 -0.00007 0.00075 -0.00041 0.00040 -0.00096 0.00008 -0.00005 -0.00005 0.00010 -0.00045 -0.00014 0.00059 0.00027 0.00034 0.00050 -0.00070 0.00021 0.00011 -0.00100 0.00089 -0.00008 -0.00007 -0.00022 0.00039 0.00000 0.00000 -0.00037 0.00050 -0.00014 0.00005 0.00001 0.00002 -0.00002 0.00018 -0.00019 0.00021 -0.00016 0.00007 0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00005 -0.00009 0.00014 -0.00001 -0.00013 0.00001 -0.00022 -0.00047 0.00002 0.00012 -0.00014 0.00036 0.00224 -0.00331 -0.00336 -0.00063 0.00035 0.00096 -0.00032 -0.00020 0.00023 0.00006 -0.00022 -0.00021 -0.00019 0.00122 -0.00007 -0.00033 -0.00058 0.00091 0.00133 -0.00126 -0.00008 -0.00079 -0.00189 0.00113 -0.00064 -0.00048 -0.00059 -0.00057 0.00117 -0.00060 -0.00063 -0.00048 0.00151 0.00018 0.00004 0.00184 -0.00095 -0.00089 -0.00039 0.00018 -0.00004 0.00052 -0.00326 0.00395 -0.00360 0.00361 -0.00113 -0.00072 0.00036 -0.00011 -0.00012 -0.00059 0.00076 0.00128 -0.00217 0.00006 0.00206 -0.00013 0.00402 0.00305 0.00513 -0.00248 -0.00345 -0.00137 0.00374 -0.00397 -0.00402 -0.00057 0.00038 0.00080 -0.00020 0.00085 -0.00030 -0.00001 0.00053 -0.00062 0.00021 0.00026 0.00001 -0.00038 -0.00063 0.00101 0.00089 -0.00140 0.00052 -0.00052 -0.00156 0.00163 -0.00135 -0.00028 -0.00049 -0.00158 0.00206 -0.00068 -0.00070 -0.00070 0.00190 0.00018 0.00005 0.00147 -0.00045 -0.00103 -0.00034 0.00019 -0.00002 0.00050 -0.00308 0.00376 -0.00339 0.00345 -0.00106 -0.00068 0.00034 -0.00010 -0.00010 -0.00054 0.00071 0.00119 -0.00203 0.00005 0.00193 -0.00012 0.00380 0.00258 0.00515 -0.00237 -0.00359 -0.00102 2.71553 2.64601 2.64609 2.35348 2.64492 2.63542 1.93653 2.64966 2.62210 1.92524 2.55251 2.62944 2.57428 2.95375 2.05257 2.20380 2.05277 2.02661 1.92161 2.06710 2.29448 1.79939 1.76913 2.12413 2.24105 1.91800 2.24525 2.09373 1.94419 1.86190 1.86183 1.96393 1.88418 1.94368 1.94352 2.01664 2.14646 2.12009 -3.14072 0.00132 0.00127 -3.13988 -0.00236 -3.13877 3.13884 0.00243 -0.00080 3.14094 -3.14128 -0.00005 0.00015 3.14137 -3.14113 0.00087 -0.00150 -3.14155 0.00144 3.14152 -3.13785 -1.04820 1.05590 -0.00093 2.08872 -2.09037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001661 0.000354 0.007804 0.002831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112464e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 5 6 6 6 7 7 8 10 12 11 11 11 10 9 10 13 8 9 14 9 12 12 11 15 1.435 1.4023 1.4024 1.2457 1.3994 1.3942 1.0249 1.4017 1.3877 1.0188 1.3505 1.3918 1.3621 1.5629 1.0862 -DE/DX = 0.0009|-DE/DX = -0.0016|-DE/DX = -0.0017|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 9 9 10 8 8 9 9 6 5 5 6 4 4 5 1 1 1 2 2 3 7 7 8 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 10 13 13 9 14 14 12 12 6 7 7 5 11 11 2 3 10 3 10 10 8 15 15 126.2902 117.6511 116.0587 110.0493 118.5164 131.4343 103.1276 101.4528 121.6106 128.4799 109.9095 128.6716 120.0522 111.2762 106.7182 106.7152 112.565 107.8463 111.3546 111.353 115.4608 123.0083 121.5308 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 10 10 13 13 9 9 13 13 9 14 8 8 14 14 12 12 9 9 6 6 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 10 10 10 10 10 9 9 9 9 10 10 10 10 8 8 9 9 9 9 9 9 12 12 12 12 11 11 11 11 11 6 7 6 7 4 11 4 11 12 12 5 7 5 7 5 6 8 15 7 15 1 2 3 1 2 -179.9305 0.0649 0.0741 -179.9305 0.0411 -180.0536 180.0366 -0.0581 0.0149 180.0013 -180.0014 0.0024 0.0145 180.0183 -180.0141 -0.0182 0.0301 -180.0009 -0.0281 180.0023 -180.0033 -60.2051 60.2035 0.0822 119.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0642095999999 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.116030 0.000000 2.116043 2.129471 0.000000 3.572804 2.889729 2.891035 0.000000 2.768803 3.429802 3.428494 2.329757 0.000000 4.994510 5.840519 5.838651 4.317324 2.482867 0.000000 5.208671 5.298231 5.298756 2.896580 2.504145 2.264034 0.000000 6.271456 6.910444 6.909258 4.996758 3.610450 1.365528 2.301487 0.000000 4.174560 4.684665 4.683808 2.894171 1.412473 1.427193 1.357999 2.269862 0.000000 2.500937 2.406623 2.406682 1.195658 1.410607 3.785787 3.037950 4.741984 2.477208 0.000000 1.341446 1.335949 1.335967 2.402074 2.494716 4.967950 4.586570 6.092023 3.840560 1.570352 0.000000 6.348538 6.616713 6.616628 4.303103 3.579801 2.169253 1.406632 1.360269 2.186610 4.372604 5.881425 0.000000 2.374046 3.598953 3.596588 3.225961 1.022607 2.632504 3.359648 3.945618 2.075733 2.129264 2.629904 4.230042 0.000000 4.969779 6.106990 6.104262 4.993034 2.866004 1.010208 3.251348 2.070949 2.222121 4.267535 5.209919 3.127786 2.633809 0.000000 7.339994 7.447892 7.448375 4.958942 4.581889 3.220019 2.186768 2.173901 3.223294 5.223436 6.772880 1.084235 5.288885 4.139025 0.000000 2.6135350 0.4468526 0.4081584 -14.10511 -14.05828 -14.02554 -10.17789 -10.06912 -10.04563 -9.97215 -1.27239 -1.16793 -1.16185 -1.04583 -1.02395 -0.92277 -0.85260 -0.78239 -0.70981 -0.64100 -0.61567 -0.60117 -0.56948 -0.56658 -0.56117 -0.54491 -0.48121 -0.45678 -0.43524 -0.43427 -0.42411 -0.42046 -0.41987 -0.40028 -0.38494 -0.38248 -0.36962 -0.33228 -0.29579 -0.29017 -0.26862 -0.24157 -0.23709 -0.10151 -0.04774 -0.01066 -0.00247 0.03384 0.04113 0.07173 0.09840 0.10509 0.11403 0.13043 0.14773 0.16984 0.18413 0.21200 0.22446 0.22527 0.23424 0.26724 0.26814 0.28954 0.29333 0.30329 0.33313 0.35167 0.35697 0.36762 0.39844 0.42363 0.43276 0.46954 0.46988 0.50096 0.50963 0.52086 0.54874 0.55925 0.59213 0.60942 0.65035 0.67399 0.70605 0.72390 0.73205 0.74437 0.74609 0.78507 0.79715 0.82401 0.83813 0.84634 0.91256 0.94319 0.94801 0.97703 1.00811 1.03927 1.06638 1.11560 1.14901 1.19457 1.23524 1.31271 1.35484 1.45067 1.62426 1.76735 1.84306 2.11212 22.22821 22.38039 22.40900 22.44987 31.35128 31.41661 31.45315 31.48598 41.48878 52.88642 52.91107 53.01770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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0.32752 0.42248 0.31106 0.26288 -0.52980 0.00788 -0.00007 0.01387 0.06335 0.01676 0.01239 0.01235 0.02197 0.00965 -0.00165 0.01511 0.01821 -0.00056 0.00000 0.00142 -0.00318 -0.00004 -0.00014 -0.00011 -0.00011 -0.00045 0.00055 0.00147 0.00100 0.00118 0.00117 0.00293 0.00016 -0.00086 0.00180 0.00000 -0.00858 0.00121 -0.01062 0.00004 -0.00416 -0.00111 -0.01876 -0.00639 0.00902 0.00338 -0.00620 -0.00002 -0.01028 0.02604 0.00004 -0.00008 0.05757 0.12396 -0.09451 0.00042 0.00318 0.01904 0.00006 0.00001 0.00005 -0.10770 0.00006 0.00992 0.00004 -0.02568 0.00002 -0.00009 0.00009 0.09688 0.08635 -0.00338 0.08318 -0.56990 -0.00053 -0.18327 0.26030 0.34576 0.26901 0.22349 0.12977 -0.01099 -0.93569 -0.44955 -0.01336 2.51191 0.14676 0.30148 -0.00184 -0.13116 1.14021 0.00310 1.57203 0.72618 -0.32973 -0.03930 -0.01692 -0.39073 -0.00114 0.03607 -1.29728 0.00014 1.01024 0.17786 0.00046 0.19727 1.17577 0.69430 -0.30404 -0.00035 -0.29604 0.00164 1.22080 0.41393 0.47819 0.83748 0.00428 0.43113 -0.00485 0.67438 -0.79514 1.76611 0.50775 -0.00193 3.12107 0.47796 -1.21927 -1.01303 -0.93195 -0.60097 1.82741 0.11151 0.00035 -0.04720 -0.23052 -0.09662 -0.11134 -0.03804 0.00980 -0.04216 -0.00662 -0.06371 -0.07549 0.00875 -0.00001 -0.00957 0.01540 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13095 0.86129 1.02833 0.89284 1.40556 1.12706 1.41584 0.49277 0.28884 0.49768 1.13097 0.86127 1.03086 0.89422 1.31857 1.39431 1.23163 0.42319 0.47284 0.35781 1.13097 0.86127 1.03085 0.89423 1.31876 1.39470 1.23105 0.42333 0.47318 0.35739 1.13251 0.85911 0.98620 0.83142 1.32042 1.08271 0.99046 0.38124 0.16739 0.32821 1.15912 0.83120 0.82428 0.72454 0.95105 0.99753 1.17712 0.12940 0.14636 0.48316 1.15924 0.83103 0.83936 0.72074 0.92178 1.00282 1.15701 0.14215 0.21777 0.44606 1.15989 0.83022 0.89937 0.75879 0.94226 1.07212 0.87488 0.00354 0.24193 0.30047 1.16002 0.83012 0.90966 0.79337 0.97287 0.96126 0.90092 0.13725 0.04539 0.29576 1.17435 0.81445 0.77796 0.18405 0.82110 0.84799 0.87402 -0.10681 0.08898 0.19247 1.17441 0.81423 0.79323 0.23649 0.87389 0.87237 0.79096 0.11899 0.05984 0.14551 1.17466 0.81382 0.82865 0.26339 0.91870 0.72964 0.72554 0.11835 0.08544 0.07324 1.17445 0.81425 0.79018 0.45681 0.87291 0.88092 0.81396 0.12228 0.11856 0.22726 0.48599 0.17027 0.49034 0.17301 0.50832 0.21649 1.3308 -4.9361 -0.0029 5.1124 -77.4938 -64.4203 -67.7274 1.2257 0.0012 0.0073 -7.6133 5.4602 2.1531 1.2257 0.0012 0.0073 -19.6025 -26.8952 0.0028 13.7516 24.1299 0.0219 -5.4049 0.6084 -0.0296 0.0155 -2588.9909 -343.4190 -124.6819 131.3997 0.2550 -33.5225 -0.0058 0.0884 -0.0713 -428.1722 -440.6256 -83.9638 0.0208 0.0171 -0.0190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0642095999999 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.276729 0.000000 2.276740 2.266828 0.000000 3.642773 2.957157 2.957155 0.000000 2.619609 3.426036 3.424801 2.380327 0.000000 4.674629 5.768954 5.766309 4.384147 2.433092 0.000000 5.078129 5.359849 5.358871 3.021406 2.476697 2.241835 0.000000 6.026593 6.926187 6.923652 5.141409 3.614127 1.401690 2.328604 0.000000 3.985372 4.699503 4.697835 3.004879 1.399431 1.387713 1.350452 2.285648 0.000000 2.494646 2.450584 2.450615 1.245708 1.394182 3.745637 3.065642 4.775643 2.492332 0.000000 1.435014 1.402310 1.402380 2.438138 2.442912 4.849530 4.586977 6.055445 3.802744 1.562920 0.000000 6.132451 6.635274 6.633703 4.413135 3.527746 2.139714 1.391766 1.362137 2.148135 4.373122 5.837899 0.000000 2.057842 3.484476 3.483156 3.234725 1.024871 2.616805 3.351774 3.975678 2.083263 2.061424 2.470312 4.202354 0.000000 4.588991 5.995613 5.992361 5.053223 2.827991 1.018799 3.239559 2.089548 2.198840 4.219868 5.060563 3.103734 2.621693 0.000000 7.158867 7.507237 7.505896 5.091798 4.540788 3.188332 2.182612 2.140705 3.193753 5.248193 6.764145 1.086167 5.267608 4.108556 0.000000 2.4080544 0.4542759 0.4126418 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= 124 124 124 125 125 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 3081 NPrTT= 16551 LenC2= 2793 LenP2D= 9989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -746.875577369515 -746.532303889529 0.343273479986 -746.898354190258 -0.366050300729 -747.123404951744 -0.225050761486 -747.125278852160 -0.001873900416 -747.128454645559 -0.003175793398 -747.128859555072 -0.000404909513 -747.128927884302 -0.000068329231 -747.128952416749 -0.000024532447 -747.128953847697 -0.000001430948 -747.128933916694 0.000019931003 -747.128934024011 -0.000000107317 -747.128934020259 0.000000003751 -747.128934059723 -0.000000039463 -747.128934067676 -0.000000007953 -747.128934067995 -0.000000000319 -747.128934068025 -0.000000000030 -747.128934068035 -0.000000000010 -747.128934068 18 7.447626307708e+02 -3.187400331488e+03 9.816631116854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.23589165e-01 -1.94202858e+00 -1.15575657e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 8 7 7 7 7 6 6 6 6 1 1 1 0.016594255 -0.075550066 0.000120464 -0.023507933 0.029228168 0.059848092 -0.023478037 0.029030263 -0.059979541 0.007130952 0.075780891 -0.000009492 0.009100085 0.005678497 0.000003984 -0.029453281 0.028702858 0.000045494 -0.003346858 -0.005502557 -0.000037188 0.033842518 0.001419689 -0.000034716 0.014281668 -0.004971375 -0.000003761 -0.005303073 -0.077501020 0.000011179 0.031709893 0.017223753 -0.000001664 -0.026270296 -0.014554530 0.000038815 -0.006176582 0.000929829 0.000015145 0.002051265 -0.007521138 -0.000009590 0.002825422 -0.002393262 -0.000007222 0.077501020 0.027216452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.153456089531 -747.153519577138 -0.000063487607 -747.153487406393 0.000032170745 -747.153530339744 -0.000042933350 -747.153532616829 -0.000002277086 -747.153532661548 -0.000000044718 -747.153532694944 -0.000000033396 -747.153532696178 -0.000000001234 -747.153532696251 -0.000000000073 -747.153532696274 -0.000000000023 -747.153532696266 0.000000000008 -747.153532696 11 7.441484846130e+02 -3.172975688434e+03 9.748294051781e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103849. IVT= 67720 IEndB= 67720 NGot= 402653184 MDV= 370573464 LenX= 370573464 LenY= 370557147 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.344694 -24.336950 -24.336945 -18.801675 -14.113758 -14.110322 -14.063258 -14.028857 -10.186421 -10.073450 -10.049987 -9.973775 -1.224876 -1.149441 -1.147388 -1.031216 -1.014731 -0.929409 -0.857924 -0.794807 -0.719181 -0.646000 -0.616309 -0.597750 -0.566822 -0.560189 -0.550148 -0.539964 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13103 0.86125 1.02982 0.91328 1.40626 1.09162 1.40903 0.50555 0.32793 0.50897 1.13105 0.86121 1.03448 0.91107 1.31827 1.38945 1.19655 0.43383 0.48240 0.37343 1.13105 0.86121 1.03448 0.91108 1.31882 1.38969 1.19574 0.43418 0.48256 0.37298 1.13260 0.85903 0.98928 0.85506 1.32280 1.03953 0.99033 0.40487 0.18635 0.34204 1.15910 0.83120 0.82577 0.71298 0.96178 1.00810 1.16779 0.11835 0.14747 0.47301 1.15924 0.83103 0.83833 0.72698 0.92432 1.00377 1.15433 0.14099 0.22658 0.44469 1.15987 0.83021 0.90031 0.75155 0.93555 1.07990 0.88346 -0.01423 0.24610 0.29662 1.16017 0.82996 0.92068 0.81512 0.92154 0.96553 0.90709 0.11834 0.06550 0.30176 1.17429 0.81446 0.77950 0.15403 0.83269 0.86171 0.87684 -0.10865 0.09095 0.18138 1.17445 0.81429 0.79321 0.22714 0.86021 0.86665 0.78880 0.10421 0.05163 0.15854 1.17494 0.81372 0.82406 0.34818 0.87539 0.70165 0.69310 0.11013 0.08319 0.07153 1.17444 0.81422 0.79201 0.45014 0.89013 0.87987 0.80406 0.13139 0.11558 0.22364 0.48258 0.16222 0.48596 0.17453 0.50918 0.21681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N N N N C C C C H H H -0.184729 -0.131747 -0.131794 -0.121897 -0.405557 -0.450275 -0.069345 -0.005703 0.342807 0.160867 0.304118 -0.275463 0.355194 0.339513 0.274012 0.00000 5.20037070e-01 -1.90077851e+00 3.41241030e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3218 -4.8313 0.0009 5.0089 -76.7942 -66.5512 -67.8178 1.3864 -0.0008 0.0018 -6.4064 3.8365 2.5699 1.3864 -0.0008 0.0018 -20.0295 -26.9571 0.0174 11.5198 24.8637 0.0307 -5.4036 0.8130 -0.0152 0.0037 -2515.4655 -373.8214 -133.1055 135.4314 0.2518 -31.8148 -0.0181 0.0642 -0.0598 -437.4415 -434.9783 -88.6136 -0.0193 -0.0043 -0.2205 0 -747.1535327 2.928E-9 6.322E-4 -4.7630248,2.8523581,1.9106666,1.0307857,-0.0006036,0.0013351 C01 [X(C4H3F3N4O1)] 0.5200371 -1.9007785 0.0003412 @ 0.000074817 -0.000893102 0.000000181 0.000985837 -0.000480128 -0.001225636 0.001006199 -0.000482618 0.001243061 -0.000013426 -0.000687832 0.000062566 0.000030360 -0.000302106 0.000033733 0.000396146 0.000475972 -0.000012406 -0.000028396 0.000111792 0.000063061 0.000139749 -0.000167619 0.000052949 -0.000020650 0.000001678 -0.000018218 0.000015810 0.001020202 -0.000160532 -0.002454138 0.001790052 0.000034731 -0.000324741 -0.000453103 -0.000078109 0.000185971 0.000101220 0.000003354 0.000052216 -0.000047657 -0.000000583 -0.000045754 0.000013250 0.000001847 177.0642095999999 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000267660 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H3F3N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 177.0642095999999 0 1 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2243.inp" -scrdir="/scratch/" chk=000267660-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 16 14 14 14 14 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 2 0 0 0 0 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 (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| 0.002448 0.000631 0.004167 0.001790 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.534094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.8442638902 126 300 126 45 45 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0642095999999 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; 0.000000 2.276729 0.000000 2.276740 2.266829 0.000000 3.642773 2.957158 2.957155 0.000000 2.619608 3.426036 3.424801 2.380326 0.000000 4.674629 5.768954 5.766309 4.384147 2.433093 0.000000 5.078128 5.359849 5.358870 3.021406 2.476697 2.241835 0.000000 6.026592 6.926187 6.923652 5.141408 3.614128 1.401690 2.328604 0.000000 3.985371 4.699503 4.697834 3.004879 1.399431 1.387714 1.350452 2.285648 0.000000 2.494646 2.450584 2.450615 1.245708 1.394181 3.745637 3.065641 4.775643 2.492332 0.000000 1.435014 1.402310 1.402379 2.438138 2.442912 4.849530 4.586976 6.055445 3.802744 1.562920 0.000000 6.132451 6.635274 6.633703 4.413135 3.527747 2.139714 1.391767 1.362137 2.148135 4.373122 5.837900 0.000000 2.057842 3.484476 3.483156 3.234725 1.024871 2.616806 3.351774 3.975678 2.083264 2.061424 2.470312 4.202355 0.000000 4.588990 5.995613 5.992360 5.053223 2.827991 1.018799 3.239559 2.089549 2.198840 4.219868 5.060563 3.103734 2.621692 0.000000 7.158866 7.507237 7.505896 5.091797 4.540788 3.188332 2.182612 2.140704 3.193753 5.248193 6.764145 1.086166 5.267608 4.108556 0.000000 C4H3F3N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177.0642095999999 AuxInfo=1/0/N:12,10,9,11,1,2,3,7,8,5,6,4/E:(5,6,7)/CRV:1.3,2.3,3.3,8.2,9.2,12.1/rA:15FFFO1NNN2N2C3C3CC3HHH/rB:;;;;;;s6;s5s6s7;s4s5;s1s2s3s10;s7s8;s5;s6;s12;/rC:;;;;;;;;;;;;;;; 2.4080544 0.4542759 0.4126418 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= 3081 NPrTT= 16551 LenC2= 2793 LenP2D= 9989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.09D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -746.882249681917 -746.880391935947 0.001857745969 -747.026030143841 -0.145638207893 -745.923985932245 1.102044211596 -747.036221493322 -1.112235561077 -747.130092456867 -0.093870963545 -747.151507773270 -0.021415316403 -747.153288384948 -0.001780611678 -747.153505434369 -0.000217049421 -747.153585159402 -0.000079725033 -747.153615425806 -0.000030266404 -747.153617869273 -0.000002443467 -747.153530543553 0.000087325721 -747.153530511594 0.000000031959 -747.153530667469 -0.000000155875 -747.153530700395 -0.000000032927 -747.153530711110 -0.000000010715 -747.153530711998 -0.000000000888 -747.153530712030 -0.000000000032 -747.153530712044 -0.000000000014 -747.153530712 20 7.441484919187e+02 -3.172975700018e+03 9.748294134974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104053. IVT= 67924 IEndB= 67924 NGot= 402653184 MDV= 370573260 LenX= 370573260 LenY= 370556943 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= 8001 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33040881. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.59D-15 2.08D-09 XBig12= 2.22D+02 1.20D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.59D-15 2.08D-09 XBig12= 8.01D+01 3.21D+00. 45 vectors produced by pass 2 Test12= 7.59D-15 2.08D-09 XBig12= 4.07D-01 1.08D-01. 45 vectors produced by pass 3 Test12= 7.59D-15 2.08D-09 XBig12= 6.13D-04 4.10D-03. 43 vectors produced by pass 4 Test12= 7.59D-15 2.08D-09 XBig12= 2.25D-07 6.31D-05. 14 vectors produced by pass 5 Test12= 7.59D-15 2.08D-09 XBig12= 2.29D-11 8.00D-07. 3 vectors produced by pass 6 Test12= 7.59D-15 2.08D-09 XBig12= 6.60D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 240 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.764 5.929 76.591 0.007 0.003 39.315 193.015 29.764 186.487 0.023 -0.006 63.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT345.800S Fri Mar 2 08:11:04 2018 -24.34469 -24.33695 -24.33695 -18.80167 -14.11376 -14.11032 -14.06326 -14.02886 -10.18642 -10.07345 -10.04999 -9.97378 -1.22488 -1.14944 -1.14739 -1.03122 -1.01473 -0.92941 -0.85792 -0.79481 -0.71918 -0.64600 -0.61631 -0.59775 -0.56682 -0.56019 -0.55015 -0.53996 -0.47937 -0.46133 -0.42729 -0.42616 -0.41852 -0.41715 -0.41519 -0.40146 -0.38577 -0.38507 -0.37742 -0.32909 -0.30495 -0.29364 -0.26850 -0.24795 -0.24424 -0.11475 -0.05204 -0.01563 -0.01090 0.00282 0.01126 0.04205 0.06076 0.07278 0.09715 0.11442 0.14854 0.16571 0.17517 0.20343 0.22046 0.22389 0.23259 0.26243 0.26352 0.27712 0.29648 0.30000 0.33030 0.35053 0.35442 0.37203 0.38636 0.43777 0.44042 0.45888 0.46762 0.48143 0.50271 0.51129 0.54659 0.56284 0.58469 0.60649 0.64156 0.67611 0.70168 0.72417 0.72445 0.73843 0.74352 0.78168 0.79116 0.80807 0.84174 0.85160 0.92840 0.92866 0.95206 0.96472 0.99096 1.03959 1.04630 1.12118 1.14634 1.18182 1.23827 1.30660 1.34701 1.44692 1.62847 1.74547 1.80473 2.10088 22.21221 22.37882 22.40044 22.44997 31.36058 31.41376 31.43394 31.48347 41.48756 52.86477 52.88172 53.00468 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F O N N N N C C C C H H H -0.184735 -0.131747 -0.131794 -0.121895 -0.405552 -0.450277 -0.069342 -0.005703 0.342799 0.160855 0.304132 -0.275457 0.355193 0.339513 0.274012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F O N N N N C C C C -0.184735 -0.131747 -0.131794 -0.121895 -0.050360 -0.110764 -0.069342 -0.005703 0.342799 0.160855 0.304132 -0.001445 0.00000 5.04670164e-01 1.90491426e+00 -1.07452807e-03 1.12764174e+02 5.92877986e+00 7.65908568e+01 6.93185643e-03 2.56987893e-03 3.93148972e+01 -22.0370 -3.9973 -2.1799 -0.0012 -0.0010 -0.0004 10.3129 27.3789 84.8868 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 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 -21.9630 27.0617 84.8778 109.8859 223.9427 229.7967 279.0722 331.8763 336.0823 389.4797 437.4670 498.4320 616.0787 622.7045 635.4381 677.8789 695.2877 711.7563 748.1864 843.5389 854.7308 914.2731 975.7822 1002.3728 1037.3026 1057.1359 1091.6530 1170.0058 1209.5414 1227.8731 1242.0003 1351.3412 1380.9928 1538.5415 1559.1639 1675.4928 3263.9961 3509.3581 3597.6686 6.6596 15.5240 6.7919 9.1746 11.6926 13.5250 15.5085 9.4913 5.9086 12.0636 14.2465 15.5818 1.2481 15.3590 4.5306 1.5287 3.3296 7.8160 10.2440 8.1577 1.3492 9.4543 4.3408 10.7625 12.9699 6.5307 6.7812 2.8636 3.0517 4.4842 2.6244 2.1290 2.4187 1.8867 4.2061 9.9282 1.0995 1.0769 1.0831 0.0019 0.0067 0.0288 0.0653 0.3455 0.4208 0.7116 0.6159 0.3932 1.0782 1.6064 2.2808 0.2791 3.5089 1.0778 0.4139 0.9483 2.3329 3.3786 3.4200 0.5807 4.6562 2.4352 6.3712 8.2224 4.3000 4.7613 2.3096 2.6305 3.9833 2.3852 2.2906 2.7177 2.6313 6.0244 16.4212 6.9014 7.8140 8.2599 0.6330 0.7833 4.9847 1.4044 6.7395 3.1775 0.8325 1.7647 0.9355 4.1512 4.2336 7.1878 11.8879 30.0613 1.0307 155.2012 49.1602 40.9611 24.3003 26.1591 27.3284 22.1287 5.1189 172.0197 255.6445 5.6110 287.6127 8.6411 34.9525 14.0136 11.7954 3.7414 4.2109 21.8545 363.2585 273.5712 0.8374 70.0197 65.9438 9 9 9 8 7 7 7 7 6 6 6 6 1 1 1 0.00 0.00 -0.11 0.04 -0.08 -0.02 -0.04 0.08 -0.02 0.00 0.00 0.28 0.00 0.00 -0.05 0.00 0.00 0.28 0.00 0.00 -0.38 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 0.62 0.00 0.00 -0.41 0.00 0.00 0.32 0.29 0.23 -0.26 -0.29 -0.23 -0.26 0.00 0.00 0.48 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.31 0.00 0.00 -0.03 0.00 0.00 -0.12 0.10 -0.10 -0.04 -0.10 0.10 -0.04 0.00 0.00 -0.12 0.00 0.00 0.42 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 0.59 0.00 0.00 0.11 0.00 0.00 -0.44 0.28 0.00 0.00 -0.05 0.16 0.00 -0.05 0.16 0.00 -0.20 -0.22 0.00 -0.02 -0.28 0.00 -0.18 0.01 0.00 0.21 -0.04 0.00 -0.09 0.25 0.00 0.00 -0.16 0.00 -0.07 -0.21 0.00 0.01 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