Gaussian 09 GINC-KIMIK2068 CBGUSER 000223069 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 198.5352031999999 0 1 AuxInfo=1/0/N:11,8,9,10,12,7,6,13,1,2,4,5,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClFOOO1C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;s1s6;s6;s7;s3;s8;s2s9s11;s4s5s10;s8;s10;s10;s9;s11;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22997.inp" -scrdir="/scratch/" chk=000223069.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 000223069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 7 12 6 10 13 19 13 7 8 9 11 14 12 17 13 15 16 12 18 1.7101 1.3337 1.3912 1.4352 1.3702 0.9978 1.2062 1.4111 1.3987 1.3936 1.3971 1.0951 1.4002 1.0917 1.5213 1.1159 1.106 1.3985 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 3 3 7 1 1 6 6 6 11 7 7 12 3 3 3 13 13 15 8 8 12 2 2 9 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 19 7 8 8 6 9 9 11 14 14 12 17 17 13 15 16 15 16 16 12 18 18 9 11 11 5 10 10 117.9782 113.0688 113.1817 125.6141 121.1313 119.5975 120.1305 120.2709 119.2323 120.8684 119.8688 117.4553 120.8508 121.6935 110.555 101.4472 112.2951 111.2784 110.7513 110.1994 118.6469 120.2371 121.1133 118.1648 118.5766 123.2586 120.8007 108.9155 130.2373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 19 19 3 3 8 8 3 3 7 7 1 1 6 6 6 6 14 14 7 7 17 17 3 3 15 15 16 16 8 8 18 18 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 6 6 10 10 10 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 7 8 13 15 16 5 10 1 9 1 9 11 14 11 14 12 17 12 17 12 18 12 18 2 11 2 11 4 5 4 5 4 5 2 9 2 9 148.6883 -34.4033 88.685 -153.1917 -35.5598 2.2661 -179.9699 -2.8373 176.7775 -179.9013 -0.2865 -176.9814 1.0105 -0.3017 177.6903 -179.6602 0.119 0.727 -179.4937 0.4121 179.8225 -177.6002 1.8101 179.4447 -0.6254 -0.3326 179.5973 116.346 -66.1701 4.4143 -178.1018 -118.5294 58.9545 179.9838 0.0542 0.5788 -179.3508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4035 LenP2D= 13837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.87D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00534 0.01855 0.01966 0.02045 0.02077 0.02105 0.02112 0.02118 0.02128 0.02138 0.02221 0.02709 0.04112 0.06375 0.07376 0.11082 0.14624 0.15657 0.15994 0.16022 0.16328 0.18422 0.21050 0.22582 0.23501 0.24374 0.24990 0.25025 0.25555 0.26480 0.29472 0.30749 0.31992 0.32261 0.33306 0.34641 0.34798 0.34815 0.40914 0.41789 0.41901 0.44881 0.45773 0.46042 0.46530 0.48017 0.48286 0.50862 0.53731 0.99583 RFO step: Lambda=-7.85978453D-09. 1 2 3 0.00170853 0.00000210 0.00000000 0.00000167 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.41892 2.66089 2.65102 2.73834 2.64934 1.88102 2.34802 2.68343 2.67586 2.65498 2.66853 2.06587 2.65728 2.06467 2.89432 2.08328 2.09375 2.64957 2.06561 2.07430 1.91927 2.02781 2.18279 2.07249 2.08773 2.07618 2.11928 2.10755 2.10655 2.06889 2.05924 2.11641 2.10753 1.97200 1.83732 1.96539 1.88971 1.91176 1.88275 2.06829 2.11606 2.09879 2.06485 2.07882 2.13951 2.15989 1.89182 2.23142 3.07330 -0.05335 1.36499 -2.85939 -0.81247 0.02059 -3.11047 0.01129 -3.12871 3.13893 -0.00106 3.12419 -0.03879 -0.00211 3.11810 -3.13644 0.00364 0.00356 -3.13954 0.00264 3.13459 -3.11802 0.01393 3.14118 -0.00304 0.00109 3.14006 3.07830 -0.05220 1.05039 -2.08012 -0.99854 2.15414 3.13893 -0.00002 0.00688 -3.13207 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00008 0.00006 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00009 0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00012 -0.00009 0.00006 -0.00009 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00011 0.00007 0.00192 0.00212 -0.00113 -0.00125 -0.00133 0.00020 0.00042 0.00013 0.00011 -0.00006 -0.00008 -0.00008 0.00022 0.00012 0.00043 -0.00004 0.00001 -0.00002 0.00002 -0.00007 0.00001 -0.00038 -0.00029 0.00003 0.00007 -0.00002 0.00003 0.00250 0.00273 0.00260 0.00282 0.00273 0.00295 0.00002 -0.00003 -0.00007 -0.00011 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00008 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00007 -0.00005 -0.00011 -0.00003 0.00020 0.00018 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00006 -0.00002 -0.00001 -0.00005 -0.00003 0.00062 0.00060 0.00067 0.00065 0.00061 0.00059 0.00005 0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00006 0.00011 0.00000 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00010 -0.00006 0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00006 0.00014 -0.00012 0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00005 0.00189 0.00205 -0.00119 -0.00136 -0.00136 0.00040 0.00060 0.00010 0.00009 -0.00005 -0.00006 -0.00003 0.00025 0.00013 0.00041 -0.00005 0.00002 -0.00004 0.00003 -0.00011 0.00005 -0.00038 -0.00023 0.00000 0.00006 -0.00006 0.00000 0.00312 0.00333 0.00326 0.00347 0.00334 0.00355 0.00007 0.00001 -0.00008 -0.00015 3.41888 2.66087 2.65102 2.73827 2.64945 1.88102 2.34798 2.68347 2.67587 2.65499 2.66855 2.06589 2.65730 2.06467 2.89436 2.08328 2.09373 2.64957 2.06561 2.07420 1.91921 2.02783 2.18274 2.07252 2.08774 2.07619 2.11925 2.10753 2.10659 2.06888 2.05925 2.11641 2.10752 1.97201 1.83726 1.96552 1.88959 1.91180 1.88273 2.06830 2.11605 2.09879 2.06486 2.07882 2.13951 2.15991 1.89175 2.23147 3.07519 -0.05130 1.36381 -2.86075 -0.81383 0.02099 -3.10987 0.01139 -3.12861 3.13888 -0.00112 3.12415 -0.03854 -0.00198 3.11851 -3.13649 0.00366 0.00352 -3.13952 0.00254 3.13464 -3.11840 0.01370 3.14118 -0.00297 0.00103 3.14006 3.08142 -0.04888 1.05365 -2.07664 -0.99520 2.15769 3.13900 -0.00001 0.00680 -3.13221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.007520 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.804314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 7 12 6 10 13 19 13 7 8 9 11 14 12 17 13 15 16 12 18 1.8092 1.4081 1.4029 1.4491 1.402 0.9954 1.2425 1.42 1.416 1.405 1.4121 1.0932 1.4062 1.0926 1.5316 1.1024 1.108 1.4021 1.0931 -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 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 6 13 3 3 7 1 1 6 6 6 11 7 7 12 3 3 3 13 13 15 8 8 12 2 2 9 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 19 7 8 8 6 9 9 11 14 14 12 17 17 13 15 16 15 16 16 12 18 18 9 11 11 5 10 10 118.8487 109.9659 116.1847 125.0649 118.745 119.618 118.9561 121.4258 120.7538 120.6966 118.5386 117.9858 121.2615 120.7527 112.9874 105.2709 112.6084 108.2724 109.5357 107.8739 118.5043 121.2414 120.252 118.3074 119.1075 122.5849 123.7525 108.3932 127.8511 -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 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 10 10 6 6 6 19 19 3 3 8 8 3 3 7 7 1 1 6 6 6 6 14 14 7 7 17 17 3 3 15 15 16 16 8 8 18 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 6 6 10 10 10 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 7 8 13 15 16 5 10 1 9 1 9 11 14 11 14 12 17 12 17 12 18 12 18 2 11 2 11 4 5 4 5 4 5 2 9 2 176.0872 -3.0567 78.2084 -163.8308 -46.551 1.1797 -178.2167 0.6467 -179.2617 179.8474 -0.061 179.0027 -2.2225 -0.1211 178.6538 -179.705 0.2084 0.204 -179.8826 0.1513 179.5988 -178.6495 0.798 179.9764 -0.174 0.0625 179.9121 176.3736 -2.9909 60.1826 -119.1818 -57.2122 123.4233 179.8474 -0.0011 0.3942 -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 0 198.5352031999999 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97440 1.00973 1.09154 0.91606 1.80234 1.78947 1.79710 0.22675 0.22799 0.22771 0.92520 0.75957 0.85253 0.90087 0.65488 0.83771 1.13091 0.86137 1.02364 0.90532 1.13877 1.41854 1.39205 0.32230 0.48986 0.48792 1.13229 0.85938 0.94332 0.90044 0.99786 1.13797 1.31513 0.17432 0.32763 0.46078 1.13233 0.85941 0.95429 0.87143 1.04103 1.24897 1.17132 0.24214 0.49486 0.39170 1.13246 0.85922 0.97551 0.82874 1.27186 1.02708 1.11308 0.41042 0.32616 0.25746 1.17436 0.81396 0.77164 0.25319 0.76764 0.92581 0.87452 -0.05265 -0.09274 0.10953 1.17431 0.81393 0.74504 0.66391 0.94660 0.83037 0.84159 0.09771 0.02348 0.17642 1.17431 0.81409 0.75175 0.51570 0.94372 0.89523 0.80870 0.03251 0.12692 0.18582 1.17429 0.81411 0.74772 0.52486 0.92031 0.89951 0.83338 0.10183 0.17109 0.20933 1.17433 0.81415 0.74811 0.64849 0.86530 0.85553 0.90229 0.12656 0.13586 0.11896 1.17431 0.81414 0.74760 0.55190 0.91383 0.90054 0.83319 0.08714 0.16806 0.23143 1.17441 0.81402 0.78319 0.26609 0.71827 0.94184 0.87375 0.01308 -0.05517 0.11265 1.17461 0.81401 0.81736 0.18475 0.80788 0.75875 0.89832 0.06349 0.14417 0.10936 0.50464 0.20472 0.50284 0.22452 0.50793 0.25621 0.50684 0.21219 0.51043 0.23035 0.46856 0.14946 2.6774 1.8893 -0.4559 3.3084 -74.5200 -79.9656 -80.9434 5.7217 3.4611 -1.3732 3.9564 -1.4893 -2.4671 5.7217 3.4611 -1.3732 107.8464 26.8903 12.3684 1.3631 16.3145 24.4410 16.9634 7.6233 5.1886 -3.7206 -2393.5229 -887.1695 -458.8086 -71.7583 165.6575 -219.4806 -237.0424 -48.7612 -249.9864 -524.8665 -439.1444 -224.8875 -38.6594 -26.2057 -77.6271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.5352031999999 AuxInfo=1/0/N:11,8,9,10,12,7,6,13,1,2,4,5,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClFOOO1C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;s1s6;s6;s7;s3;s8;s2s9s11;s4s5s10;s8;s10;s10;s9;s11;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.189989 0.000000 2.949982 5.612625 0.000000 6.549032 8.011080 3.680033 0.000000 5.171501 6.597922 2.882243 2.333473 0.000000 2.798050 4.213427 1.402858 4.440807 3.294374 0.000000 1.809216 3.690856 2.396355 5.787098 4.382777 1.420013 0.000000 4.109896 3.705365 2.501106 4.371167 3.409393 1.416005 2.440387 0.000000 2.776401 2.416169 3.704324 6.820502 5.317094 2.463891 1.404956 2.833844 0.000000 4.386133 6.504222 1.449065 2.380428 2.495026 2.455499 3.729259 2.918331 4.915853 0.000000 4.630375 2.422670 3.774255 5.660501 4.543635 2.458483 2.821174 1.412127 2.463084 4.329078 0.000000 4.077649 1.408083 4.205087 6.733860 5.352734 2.805357 2.409429 2.418619 1.406174 5.120680 1.402094 0.000000 5.246942 6.888549 2.485778 1.401973 1.242520 3.195374 4.478765 3.324371 5.536612 1.531608 4.646553 5.571496 0.000000 4.983998 4.578631 2.788105 3.589644 3.078183 2.186469 3.439966 1.093209 3.926741 2.624312 2.159690 3.403643 2.797409 0.000000 4.687231 7.466352 2.038781 2.619431 3.166686 3.315053 4.416593 3.968503 5.708316 1.102424 5.368549 6.068862 2.149409 3.703852 0.000000 4.955260 6.367417 2.135836 2.617675 3.206430 2.709145 4.047864 2.757033 5.063566 1.107967 4.096198 5.047605 2.169868 2.248906 1.786816 0.000000 2.920898 2.649685 4.577851 7.838402 6.247042 3.458411 2.181929 3.926363 1.092578 5.878555 3.448756 2.177667 6.523731 5.019167 6.592633 6.077601 0.000000 5.723234 2.653225 4.681861 5.998003 5.059281 3.454778 3.914076 2.188614 3.446346 5.005142 1.093073 2.169084 5.159623 2.501493 6.074753 4.624116 4.340642 0.000000 7.205346 8.455840 4.441510 0.995395 2.434253 5.107063 6.418228 4.944942 7.385979 3.264494 6.140297 7.234941 1.977212 4.141179 3.529587 3.549613 8.396668 6.391315 0.000000 0.9717954 0.4200419 0.3153092 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22868 LenC2= 4038 LenP2D= 13775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.20D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1092.93429566283 -1092.91248032037 0.021815342462 -1093.08754661065 -0.175066290279 -1092.95622155898 0.131325051670 -1093.14528266905 -0.189061110069 -1093.16337925502 -0.018096585971 -1093.16409308101 -0.000713825994 -1093.16417107598 -0.000077994971 -1093.16417780102 -0.000006725035 -1093.16421121729 -0.000033416278 -1093.16421101108 0.000000206211 -1093.16421141725 -0.000000406163 -1093.16421145677 -0.000000039526 -1093.16421148658 -0.000000029809 -1093.16421148750 -0.000000000921 -1093.16421148765 -0.000000000146 -1093.16421148765 -0.000000000006 -1093.16421148766 -0.000000000006 -1093.16421149 18 1.089919305102e+03 -4.306591602204e+03 1.259917890572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05336249e+00 7.43293199e-01 -1.79382575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013024631 -0.039366398 -0.024490600 -0.058126297 0.007259910 0.012083879 -0.002333236 -0.004426196 0.002035903 0.027523927 -0.009498327 -0.006086678 -0.037819024 0.030087763 0.051879455 -0.000590887 -0.009378614 -0.001864404 -0.012107932 0.027439908 0.019009159 0.006125433 0.008369463 0.001314323 -0.003282323 -0.000768470 -0.000141523 0.012410674 -0.006881558 -0.012868158 -0.002821655 0.004324394 0.001591398 0.038609305 -0.004027953 -0.007290145 0.030728243 -0.016570334 -0.042875603 -0.000658101 -0.002419217 -0.000237095 -0.000234745 0.012691293 0.007162799 -0.000863150 0.001338884 0.000933791 -0.002075201 0.000837628 0.000396650 -0.002975235 0.000342463 0.000527796 -0.004534427 0.000645361 -0.001080948 0.058126297 0.018055963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1093.18218833382 -1093.18247423440 -0.000285900581 -1093.18247453271 -0.000000298310 -1093.18247493725 -0.000000404544 -1093.18247663578 -0.000001698525 -1093.18239011870 0.000086517081 -1093.18239034058 -0.000000221878 -1093.18239027284 0.000000067741 -1093.18239036108 -0.000000088241 -1093.18239036381 -0.000000002728 -1093.18239036411 -0.000000000304 -1093.18239036417 -0.000000000060 -1093.18239036415 0.000000000021 -1093.18239036 13 1.089081499842e+03 -4.277550366687e+03 1.245862091443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 V V V V V V V V V V V V V V V V V -100.710379 -24.280612 -18.836906 -18.821699 -18.795898 -10.064989 -10.000998 -9.998318 -9.994939 -9.981840 -9.938060 -9.936466 -9.933891 -9.189222 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0.15525 -0.01629 0.51185 -0.08190 0.13917 -0.36731 -0.01458 0.24832 -0.30326 0.12023 -0.01414 0.00148 -0.00378 0.01155 -0.01947 -0.01861 -0.00026 0.01236 -0.07380 -0.00806 0.00606 0.00366 -0.00730 -0.00902 0.00061 0.00997 0.00113 -0.00422 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97476 1.01003 1.09259 0.92433 1.80274 1.78613 1.79843 0.22706 0.22865 0.22797 0.92608 0.71164 0.86491 0.93675 0.64089 0.89098 1.13099 0.86132 1.02601 0.91716 1.12602 1.41487 1.37515 0.36146 0.49749 0.49301 1.13232 0.85935 0.94621 0.90031 0.97928 1.16734 1.28867 0.17292 0.34059 0.44663 1.13237 0.85939 0.95389 0.88660 1.11649 1.18378 1.14506 0.34845 0.42510 0.36265 1.13257 0.85910 0.98251 0.85220 1.16143 1.08504 1.12034 0.39465 0.34801 0.26033 1.17440 0.81402 0.77375 0.25666 0.77604 0.92346 0.84710 -0.07269 -0.14102 0.13366 1.17442 0.81396 0.73806 0.72118 0.92986 0.78754 0.83793 0.07663 -0.00845 0.20210 1.17432 0.81417 0.75000 0.50354 0.92338 0.89326 0.81941 0.08754 0.09195 0.21360 1.17432 0.81412 0.75014 0.53343 0.91589 0.90881 0.81523 0.10613 0.14965 0.20240 1.17433 0.81415 0.74674 0.64219 0.83604 0.87356 0.91056 0.12394 0.14084 0.13432 1.17434 0.81415 0.74919 0.55427 0.89749 0.91632 0.81921 0.08347 0.15152 0.23334 1.17450 0.81403 0.77882 0.31690 0.70426 0.94063 0.84970 0.01113 -0.07915 0.14497 1.17469 0.81403 0.81467 0.22203 0.76672 0.74789 0.90967 0.12088 0.13138 0.10466 0.51466 0.24305 0.50601 0.20543 0.50574 0.24638 0.50488 0.21045 0.50882 0.23221 0.47013 0.14110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F O O O C C C C C C C C H H H H H H -0.011814 -0.203473 -0.233625 -0.413776 -0.196190 0.514619 -0.273222 -0.271176 -0.370114 -0.396674 -0.393289 0.344202 0.193390 0.242293 0.288558 0.247887 0.284669 0.258966 0.388767 0.00000 1.14810609e+00 1.30346526e+00 -1.47292848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9182 3.3131 -0.3744 4.4309 -76.1199 -78.3093 -83.1744 7.1976 2.8761 2.9523 3.0813 0.8919 -3.9732 7.1976 2.8761 2.9523 111.1462 53.5214 9.9918 4.1974 15.1720 13.5117 21.0732 25.5802 15.9081 11.9641 -2440.8539 -960.6560 -474.6628 -86.5007 127.9067 -209.4945 -186.1352 -48.8120 -202.5964 -541.4229 -447.0702 -224.5720 -0.1842 1.7163 -39.9141 0 -1093.1823904 5.9E-9 1.001E-5 2.2908561,0.6630997,-2.9539559,5.3512174,2.138298,2.1949867 C01 [X(C8H6Cl1F1O3)] 1.1481061 1.3034653 -0.1472928 @ -0.000002092 0.000007826 -0.000002918 0.000003517 0.000001319 -0.000010251 0.000008719 0.000001815 0.000000593 0.000024569 0.000029721 0.000001778 0.000001467 -0.000002059 -0.000004151 -0.000004503 0.000002812 0.000001769 0.000002615 -0.000014285 -0.000010788 0.000005398 0.000011178 0.000002500 -0.000005852 -0.000002042 -0.000008825 -0.000002069 0.000005454 -0.000009686 -0.000003328 -0.000005185 0.000000768 -0.000005640 0.000003898 -0.000000452 -0.000024666 -0.000038225 0.000019231 0.000004585 0.000004305 -0.000002266 -0.000000581 -0.000002755 0.000014142 0.000002929 0.000002074 0.000007781 -0.000000566 0.000004068 -0.000007126 -0.000000224 -0.000000104 -0.000002875 -0.000004280 -0.000009817 0.000010775 198.5352031999999 AuxInfo=1/0/N:11,8,9,10,12,7,6,13,1,2,4,5,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClFOOO1C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;s1s6;s6;s7;s3;s8;s2s9s11;s4s5s10;s8;s10;s10;s9;s11;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000223069 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6ClFO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.5352031999999 0 1 AuxInfo=1/0/N:11,8,9,10,12,7,6,13,1,2,4,5,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClFOOO1C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;s1s6;s6;s7;s3;s8;s2s9s11;s4s5s10;s8;s10;s10;s9;s11;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20998.inp" -scrdir="/scratch/" chk=000223069-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 000223069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000124 0.000038 0.009383 0.003984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.702747e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.4243465030 150 348 150 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.5352031999999 AuxInfo=1/0/N:11,8,9,10,12,7,6,13,1,2,4,5,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClFOOO1C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;s1s6;s6;s7;s3;s8;s2s9s11;s4s5s10;s8;s10;s10;s9;s11;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.189990 0.000000 2.949983 5.612625 0.000000 6.549033 8.011080 3.680033 0.000000 5.171501 6.597922 2.882243 2.333474 0.000000 2.798051 4.213428 1.402858 4.440807 3.294374 0.000000 1.809217 3.690856 2.396356 5.787099 4.382777 1.420013 0.000000 4.109897 3.705365 2.501106 4.371167 3.409393 1.416005 2.440387 0.000000 2.776402 2.416169 3.704324 6.820502 5.317093 2.463891 1.404955 2.833844 0.000000 4.386133 6.504222 1.449065 2.380428 2.495026 2.455499 3.729260 2.918330 4.915852 0.000000 4.630376 2.422670 3.774255 5.660501 4.543635 2.458483 2.821174 1.412127 2.463085 4.329078 0.000000 4.077648 1.408084 4.205086 6.733860 5.352734 2.805357 2.409428 2.418618 1.406174 5.120679 1.402094 0.000000 5.246942 6.888549 2.485777 1.401974 1.242521 3.195374 4.478765 3.324370 5.536612 1.531608 4.646553 5.571495 0.000000 4.983998 4.578631 2.788104 3.589644 3.078183 2.186469 3.439965 1.093209 3.926740 2.624312 2.159691 3.403642 2.797408 0.000000 4.687231 7.466353 2.038781 2.619431 3.166686 3.315053 4.416594 3.968503 5.708316 1.102424 5.368549 6.068861 2.149409 3.703851 0.000000 4.955260 6.367417 2.135836 2.617676 3.206430 2.709144 4.047865 2.757033 5.063566 1.107967 4.096198 5.047605 2.169869 2.248906 1.786817 0.000000 2.920899 2.649686 4.577851 7.838403 6.247042 3.458411 2.181929 3.926364 1.092579 5.878556 3.448756 2.177666 6.523731 5.019167 6.592633 6.077602 0.000000 5.723234 2.653224 4.681861 5.998003 5.059281 3.454778 3.914075 2.188614 3.446345 5.005141 1.093072 2.169084 5.159623 2.501494 6.074753 4.624116 4.340642 0.000000 7.205346 8.455841 4.441510 0.995394 2.434253 5.107063 6.418229 4.944942 7.385979 3.264494 6.140298 7.234940 1.977213 4.141179 3.529587 3.549613 8.396669 6.391315 0.000000 C8H6ClFO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.5352031999999 AuxInfo=1/0/N:11,8,9,10,12,7,6,13,1,2,4,5,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClFOOO1C3C3C3C3CC3C3C3HHHHHH/rB:;;;;s3;s1s6;s6;s7;s3;s8;s2s9s11;s4s5s10;s8;s10;s10;s9;s11;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.9717952 0.4200419 0.3153092 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= 4465 NPrTT= 22868 LenC2= 4038 LenP2D= 13775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 5.20D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 146 146 146 146 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1092.95650356875 -1092.88594080496 0.070562763790 -1093.08727245524 -0.201331650279 -1092.89959713699 0.187675318247 -1093.16408839696 -0.264491259967 -1093.18101483815 -0.016926441187 -1093.18225473501 -0.001239896863 -1093.18234827086 -0.000093535848 -1093.18235894727 -0.000010676417 -1093.18236016667 -0.000001219396 -1093.18237951713 -0.000019350464 -1093.18237961155 -0.000000094413 -1093.18237956562 0.000000045924 -1093.18237970103 -0.000000135407 -1093.18237970684 -0.000000005812 -1093.18237970734 -0.000000000497 -1093.18237970742 -0.000000000082 -1093.18237970741 0.000000000015 -1093.18237970741 -0.000000000005 -1093.18237971 19 1.089081435641e+03 -4.277550031476e+03 1.245861869625e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860769. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.49D-15 1.67D-09 XBig12= 2.41D+02 9.63D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.49D-15 1.67D-09 XBig12= 7.23D+01 2.72D+00. 57 vectors produced by pass 2 Test12= 8.49D-15 1.67D-09 XBig12= 5.31D-01 1.38D-01. 57 vectors produced by pass 3 Test12= 8.49D-15 1.67D-09 XBig12= 5.20D-04 2.57D-03. 53 vectors produced by pass 4 Test12= 8.49D-15 1.67D-09 XBig12= 1.13D-07 4.01D-05. 9 vectors produced by pass 5 Test12= 8.49D-15 1.67D-09 XBig12= 1.70D-11 6.34D-07. 3 vectors produced by pass 6 Test12= 8.49D-15 1.67D-09 XBig12= 5.11D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.067 -1.487 117.670 11.594 2.589 60.248 230.578 -10.677 238.097 38.890 8.800 109.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.300S Sun Dec 3 23:05:32 2017 -100.71038 -24.28061 -18.83691 -18.82170 -18.79591 -10.06499 -10.00100 -9.99832 -9.99494 -9.98184 -9.93806 -9.93647 -9.93390 -9.18923 -7.01543 -7.00123 -7.00046 -1.10907 -1.04486 -1.00261 -0.96595 -0.82483 -0.77626 -0.73072 -0.70050 -0.67737 -0.60549 -0.57814 -0.55322 -0.50917 -0.48649 -0.47873 -0.47822 -0.44771 -0.43368 -0.42129 -0.40517 -0.40311 -0.39258 -0.39048 -0.37534 -0.36418 -0.35926 -0.32247 -0.31063 -0.30623 -0.30363 -0.29185 -0.27133 -0.26166 -0.24091 -0.21091 -0.07775 -0.06381 -0.04506 -0.02874 0.00599 0.03697 0.05892 0.07361 0.08142 0.10667 0.12129 0.12681 0.13668 0.14502 0.16199 0.17162 0.19051 0.20718 0.22098 0.25342 0.26281 0.27020 0.28024 0.29837 0.30041 0.32300 0.32564 0.33072 0.33858 0.34668 0.35045 0.37388 0.38577 0.39014 0.39500 0.40340 0.40754 0.42857 0.43890 0.46652 0.47677 0.49250 0.50670 0.54038 0.57718 0.58589 0.59313 0.60309 0.63098 0.64263 0.67155 0.68694 0.70601 0.72314 0.75664 0.76251 0.81882 0.84096 0.85429 0.86345 0.87392 0.88786 0.89896 0.91423 0.93870 0.96824 0.98167 1.00049 1.03285 1.06107 1.07148 1.11392 1.16849 1.19572 1.26286 1.30966 1.41241 1.55409 1.65240 1.77098 1.93467 5.87183 5.90454 5.90784 8.81878 22.21977 22.33820 22.47127 22.53122 22.54416 22.61068 22.65378 22.74600 41.42144 41.49743 41.53804 52.98402 217.72129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F O O O C C C C C C C C H H H H H H -0.011793 -0.203466 -0.233629 -0.413771 -0.196184 0.514561 -0.273197 -0.271072 -0.370148 -0.396607 -0.393330 0.344220 0.193357 0.242239 0.288555 0.247865 0.284664 0.258971 0.388765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F O O O C C C C C C C C -0.011793 -0.203466 -0.233629 -0.025006 -0.196184 0.514561 -0.273197 -0.028833 -0.085485 0.139812 -0.134359 0.344220 0.193357 0.00000 -1.41003087e+00 -7.14996280e-01 -7.34721744e-01 1.31066598e+02 -1.48737573e+00 1.17670024e+02 1.15941957e+01 2.58923445e+00 6.02483581e+01 -8.3542 -6.3946 -0.0021 -0.0016 -0.0011 2.5914 27.5969 38.3180 60.3017 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 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