Gaussian 09 GINC-KIMIK2125 CBGUSER 000081052 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.9876 0 1 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2895.inp" -scrdir="/scratch/" chk=000081052.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081052 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 4 5 5 6 6 7 8 9 7 8 10 5 6 10 8 11 7 12 9 9 13 1.7207 1.7213 1.1617 1.3948 1.3949 1.4291 1.3949 1.0883 1.395 1.0884 1.395 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 7 1 1 6 2 2 5 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 10 10 8 11 11 7 12 12 6 9 9 5 9 9 8 13 13 119.9936 120.0185 119.9878 120.0061 120.0484 119.9455 120.0085 120.0519 119.9396 120.0078 119.9984 119.9938 120.0042 119.9919 120.0038 119.9942 119.9974 120.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 3 3 10 10 4 4 12 12 -1 -2 180.0059 estimate D2E/DX2|estimate D2E/DX2 179.9923 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 6 6 10 10 5 5 10 10 4 4 11 11 4 4 12 12 1 1 6 6 2 2 5 5 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 8 11 8 11 7 12 7 12 2 9 2 9 1 9 1 9 8 13 8 13 7 13 7 13 0.0047 -179.9797 179.9767 -0.0077 -0.0047 179.9926 -179.9767 0.0206 -179.9645 0.0 0.0199 179.9844 -179.9896 0.0 0.013 -179.9973 179.9944 -0.0178 0.0047 179.9926 179.9598 -0.0281 -0.0047 -179.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 100 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 13 13 13 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= 2775 NPrTT= 13747 LenC2= 2522 LenP2D= 8805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.86D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01730 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.07495 0.14283 0.15937 0.16000 0.16000 0.21916 0.23545 0.24909 0.25000 0.25721 0.27522 0.33479 0.35000 0.35004 0.35183 0.40980 0.42383 0.42451 0.46112 0.46467 0.46489 0.48797 1.04427 RFO step: Lambda=-4.07755667D-08. 1 2 0.00049061 0.00000074 0.00000062 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.42858 3.42860 2.25895 2.68714 2.68714 2.72183 2.65620 2.06479 2.65620 2.06479 2.66385 2.66384 2.06459 2.10778 2.08770 2.08771 2.06614 2.10359 2.11345 2.06615 2.10358 2.11345 2.07697 2.06950 2.13671 2.07697 2.06950 2.13672 2.05287 2.11516 2.11515 3.14152 3.14083 -0.00003 3.14158 3.14157 -0.00001 0.00002 -3.14157 -3.14158 0.00002 3.14159 0.00002 -0.00002 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14158 -0.00002 -0.00002 -0.00008 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 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 -0.00008 -0.00008 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00004 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 -0.00003 -0.00003 -0.00009 0.00002 0.00002 -0.00006 0.00001 0.00003 0.00001 0.00003 0.00004 0.00004 0.00001 -0.00014 0.00007 0.00006 0.00009 0.00006 -0.00015 0.00009 0.00007 -0.00015 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00008 0.00004 0.00004 0.00021 0.00278 0.00008 0.00003 0.00011 0.00006 -0.00007 -0.00004 -0.00010 -0.00007 -0.00002 -0.00005 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00010 -0.00011 -0.00012 0.00000 0.00000 -0.00007 0.00002 0.00004 0.00002 0.00004 0.00004 0.00005 0.00002 -0.00016 0.00008 0.00008 0.00012 0.00006 -0.00018 0.00012 0.00006 -0.00018 -0.00005 0.00007 -0.00001 -0.00005 0.00007 -0.00002 -0.00005 0.00002 0.00003 0.00019 0.00274 0.00008 0.00003 0.00011 0.00006 -0.00006 -0.00003 -0.00010 -0.00007 -0.00002 -0.00005 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 3.42848 3.42849 2.25883 2.68714 2.68714 2.72176 2.65621 2.06483 2.65622 2.06483 2.66389 2.66389 2.06460 2.10762 2.08779 2.08778 2.06627 2.10365 2.11327 2.06627 2.10365 2.11327 2.07692 2.06957 2.13670 2.07692 2.06956 2.13670 2.05282 2.11518 2.11518 3.14171 3.14357 0.00005 -3.14158 -3.14151 0.00005 -0.00004 3.14158 3.14151 -0.00005 3.14157 -0.00003 0.00001 -3.14159 -3.14157 0.00002 -0.00001 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.002811 0.000491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.422526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 4 5 5 6 6 7 8 9 7 8 10 5 6 10 8 11 7 12 9 9 13 1.8143 1.8143 1.1954 1.422 1.422 1.4403 1.4056 1.0926 1.4056 1.0926 1.4096 1.4096 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 8 4 4 7 1 1 6 2 2 5 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 10 10 8 11 11 7 12 12 6 9 9 5 9 9 8 13 13 120.7666 119.6167 119.6167 118.3814 120.5267 121.0919 118.3816 120.5265 121.0919 119.0019 118.5736 122.4245 119.0017 118.5735 122.4249 117.621 121.1897 121.1893 -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 A19 3 10 4 12 -1 179.9956 -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 6 6 10 10 5 5 10 10 4 4 11 11 4 4 12 12 1 1 6 6 2 2 5 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 8 11 8 11 7 12 7 12 2 9 2 9 1 9 1 9 8 13 8 13 7 13 7 -0.0018 -180.0008 -180.0015 -0.0004 0.0013 180.0012 180.001 0.0009 179.9999 0.0013 -0.0011 -179.9998 -180.0005 -0.0002 -0.0004 179.9999 179.9999 0.0005 -0.0003 180.0002 180.0011 0.0006 -0.0002 -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 0 168.9876 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; 0.000000 5.396900 0.000000 6.165220 6.166099 0.000000 3.999998 4.000463 2.590800 0.000000 4.510525 2.703717 3.503336 1.394849 0.000000 2.703267 4.511059 3.502964 1.394882 2.415900 0.000000 1.720674 4.000452 4.836473 2.416212 2.789851 1.395000 0.000000 3.999871 1.721325 4.836627 2.416068 1.394900 2.789735 2.416100 0.000000 2.703159 2.703579 5.380800 2.790000 2.416112 2.416155 1.395022 1.394932 0.000000 5.145897 5.146709 1.161700 1.429100 2.445900 2.445550 3.722941 3.723051 4.219100 0.000000 5.598860 2.852008 3.487685 2.156470 1.088336 3.402578 3.878186 2.155420 3.402058 2.671141 0.000000 2.851669 5.599434 3.487077 2.156570 3.402633 1.088376 2.155481 3.878110 3.402131 2.670634 4.302000 0.000000 2.852360 2.852752 6.468700 3.877900 3.402070 3.402072 2.155722 2.155759 1.087900 5.307000 4.300313 4.300325 0.000000 0.8942649 0.8585656 0.4380259 -9.98002 -9.96278 -9.95340 -9.95231 -9.95229 -9.21759 -9.21752 -7.04316 -7.04310 -7.02941 -7.02934 -7.02870 -7.02863 -0.87818 -0.86781 -0.84732 -0.80355 -0.73253 -0.70397 -0.63130 -0.58280 -0.52612 -0.48576 -0.48164 -0.44131 -0.42995 -0.41175 -0.37815 -0.37433 -0.35989 -0.35563 -0.32477 -0.31785 -0.30424 -0.30055 -0.29641 -0.25963 -0.24955 -0.10285 -0.07866 -0.02476 -0.02441 0.01183 0.02274 0.07674 0.08474 0.11442 0.12780 0.13048 0.15432 0.19080 0.22721 0.23260 0.24086 0.26488 0.27091 0.27469 0.30291 0.32443 0.32621 0.33231 0.34365 0.36966 0.37532 0.37624 0.37720 0.39581 0.41058 0.42832 0.44487 0.45036 0.49663 0.50363 0.52373 0.57278 0.59541 0.60398 0.62409 0.63214 0.64571 0.66364 0.66714 0.67778 0.74905 0.75278 0.80766 0.85768 0.87721 0.89305 0.93998 0.99126 1.02587 1.03873 1.07208 1.11624 1.21883 1.24574 1.33196 1.38812 5.83861 5.84915 5.86710 5.87350 5.87709 5.88618 8.79101 8.86838 22.20993 22.48261 22.48558 22.59787 22.64481 22.65188 22.75613 31.47729 217.69970 217.79264 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 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 -100.73665 -100.73660 -14.03150 -9.99757 -9.99756 -9.98002 -9.96278 -9.95340 -9.95231 -9.95229 -9.21759 -9.21752 -7.04316 -7.04310 -7.02941 -7.02934 -7.02870 -7.02863 -0.87818 -0.86781 -0.84732 -0.80355 -0.73253 -0.70397 -0.63130 -0.58280 -0.52612 -0.48576 -0.48164 -0.44131 -0.42995 -0.41175 -0.37815 -0.37433 -0.35989 -0.35563 -0.32477 -0.31785 -0.30424 -0.30055 -0.29641 -0.25963 -0.24955 -0.10285 -0.07866 -0.02476 -0.02441 0.01183 0.02274 0.07674 0.08474 0.11442 0.12780 0.13048 0.15432 0.19080 0.22721 0.23260 0.24086 0.26488 0.27091 0.27469 0.30291 0.32443 0.32621 0.33231 0.34365 0.36966 0.37532 0.37624 0.37720 0.39581 0.41058 0.42832 0.44487 0.45036 0.49663 0.50363 0.52373 0.57278 0.59541 0.60398 0.62409 0.63214 0.64571 0.66364 0.66714 0.67778 0.74905 0.75278 0.80766 0.85768 0.87721 0.89305 0.93998 0.99126 1.02587 1.03873 1.07208 1.11624 1.21883 1.24574 1.33196 1.38812 5.83861 5.84915 5.86710 5.87350 5.87709 5.88618 8.79101 8.86838 22.20993 22.48261 22.48558 22.59787 22.64481 22.65188 22.75613 31.47729 217.69970 217.79264 0.39718 0.00096 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11553 -0.01737 -0.00156 0.00001 0.00000 0.00000 0.00000 0.00000 0.01101 -0.00858 -0.02032 0.01546 -0.01176 0.01188 0.00215 -0.00994 0.00840 0.00010 0.00035 -0.00685 -0.00621 0.00000 0.00092 0.00146 0.00000 0.00000 0.00008 -0.00003 -0.00006 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00161 -0.00802 -0.00002 -0.00816 -0.00160 0.00000 -0.00435 0.00115 0.00395 -0.00595 -0.00310 0.00131 0.00000 -0.00176 -0.00373 -0.00001 -0.00278 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22403 0.97453 1.00970 1.09181 0.92384 1.79854 1.78778 1.80237 0.22705 0.22785 0.22742 0.87675 0.74074 0.91786 0.83443 0.61373 0.95301 0.74382 1.22403 0.97453 1.00970 1.09181 0.92389 1.79852 1.78778 1.80237 0.22705 0.22786 0.22742 0.87651 0.74075 0.91786 0.83435 0.61425 0.95316 1.16039 0.82963 0.95013 0.75047 1.09080 0.81396 0.82508 0.14671 0.20369 0.21247 1.17426 0.81404 0.75974 0.34472 0.88187 0.94793 0.82503 -0.10153 -0.32838 0.21037 1.17432 0.81397 0.75137 0.54748 0.91402 0.94844 0.77628 0.06228 0.17820 0.21041 1.17432 0.81397 0.75137 0.54755 0.91401 0.94838 0.77624 0.06240 0.17805 0.21043 1.17435 0.81400 0.75509 0.58434 0.92864 0.84706 0.83067 -0.02002 -0.06046 0.25043 1.17435 0.81400 0.75505 0.58461 0.92848 0.84695 0.83064 -0.02027 -0.06051 0.25039 1.17433 0.81403 0.75299 0.50172 0.96042 0.89614 0.78111 0.18511 -0.08785 0.20167 1.17453 0.81364 0.78452 0.29593 0.96413 0.80320 0.80514 0.14687 0.26129 0.20217 0.51142 0.20288 0.51141 0.20293 0.51007 0.20658 2.8376 0.0027 0.0003 2.8376 -83.6530 -68.8461 -71.6302 0.0030 -0.0023 0.0000 -8.9432 5.8637 3.0796 0.0030 -0.0023 0.0000 0.7918 -0.0051 0.0155 -37.9864 0.0271 0.0124 -28.6562 -0.0022 0.0037 0.0022 -1788.9706 -1343.2346 -75.9596 0.0586 -0.0108 0.1114 -0.0022 0.0285 -0.0098 -474.9829 -267.8804 -246.9582 0.0007 0.0029 0.0347 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9876 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; 0.000000 5.546771 0.000000 6.300557 6.300643 0.000000 4.101471 4.101477 2.635716 0.000000 4.631860 2.782157 3.560005 1.421973 0.000000 2.782152 4.631864 3.559942 1.421972 2.472387 0.000000 1.814326 4.082826 4.894573 2.428552 2.817552 1.405598 0.000000 4.082818 1.814335 4.894617 2.428549 1.405598 2.817546 2.411789 0.000000 2.779456 2.779461 5.473734 2.838017 2.467311 2.467309 1.409647 1.409645 0.000000 5.253666 5.253672 1.195384 1.440333 2.474045 2.474045 3.747650 3.747648 4.278350 0.000000 5.724496 2.922958 3.546639 2.189577 1.092640 3.462993 3.910191 2.180779 3.456494 2.706695 0.000000 2.922956 5.724500 3.546523 2.189574 3.462992 1.092641 2.180779 3.910186 3.456493 2.706691 4.367622 0.000000 2.918522 2.918516 6.566267 3.930550 3.456440 3.456443 2.185377 2.185371 1.092533 5.370883 4.358356 4.358361 0.000000 0.8607487 0.8162770 0.4189616 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= 117 117 117 117 117 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 2775 NPrTT= 13747 LenC2= 2514 LenP2D= 8715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.63D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1242.62096736197 -1242.64381963252 -0.022852270554 -1242.73727512382 -0.093455491296 -1242.67360543037 0.063669693441 -1242.76850902447 -0.094903594097 -1242.77641047408 -0.007901449604 -1242.77656582276 -0.000155348687 -1242.77659029388 -0.000024471120 -1242.77659340142 -0.000003107534 -1242.77673773727 -0.000144335857 -1242.77673792675 -0.000000189480 -1242.77673773224 0.000000194514 -1242.77673795991 -0.000000227671 -1242.77673796883 -0.000000008924 -1242.77673796912 -0.000000000285 -1242.77673796912 -0.000000000001 -1242.77673796912 -0.000000000003 -1242.77673797 17 1.239277224758e+03 -4.105752732609e+03 1.038833252387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29164061. IVT= 64936 IEndB= 64936 NGot= 4160749568 MDV= 4132533377 LenX= 4132533377 LenY= 4132518052 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11639677e+00 1.07853714e-03 1.11339049e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 7 6 6 6 6 6 6 6 1 1 1 0.020987464 0.035709520 -0.000009494 0.020829668 -0.035390242 0.000001676 -0.073434341 -0.000004979 -0.000018872 -0.007775132 0.000066410 -0.000029595 -0.003516327 -0.021958596 0.000004681 -0.003445401 0.021932899 0.000000785 -0.017867640 -0.026668313 0.000030522 -0.017666222 0.026331641 -0.000017441 0.017608529 0.000051278 -0.000006037 0.063860577 -0.000035337 0.000037101 -0.002071832 -0.003246180 0.000005275 -0.002067268 0.003218944 -0.000000418 0.004557924 -0.000007045 0.000001816 0.073434341 0.020454389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1242.78782831728 -1242.78805530656 -0.000226989280 -1242.78805865952 -0.000003352965 -1242.78805969894 -0.000001039416 -1242.78818002679 -0.000120327845 -1242.78818005783 -0.000000031049 -1242.78817983361 0.000000224222 -1242.78818022332 -0.000000389706 -1242.78818025439 -0.000000031069 -1242.78818025528 -0.000000000893 -1242.78818025539 -0.000000000108 -1242.78818025538 0.000000000011 -1242.78818025539 -0.000000000010 -1242.78818026 13 1.238564979365e+03 -4.079335833974e+03 1.026074289269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29163381. IVT= 64936 IEndB= 64936 NGot= 4160749568 MDV= 4132533377 LenX= 4132533377 LenY= 4132518052 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= 7503 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 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 -100.733873 -100.733872 -14.040723 -10.008851 -10.008844 -9.991424 -9.972205 -9.964791 -9.963839 -9.963816 -9.212828 -9.212807 -7.038866 -7.038865 -7.024745 -7.024743 -7.024280 -7.024279 -0.866645 -0.854784 -0.821981 -0.791935 -0.733115 -0.707141 -0.633407 -0.583194 -0.523996 -0.487383 -0.481469 -0.434481 -0.426288 -0.405895 -0.384365 -0.373956 -0.354056 -0.343238 -0.323803 -0.320877 -0.301259 -0.297337 -0.294767 -0.262682 -0.255477 -0.113409 -0.086577 -0.061943 -0.044195 -0.011457 -0.000885 0.068017 0.069395 0.103936 0.117422 0.122736 0.150685 0.179930 0.218211 0.229377 0.230921 0.254582 0.269796 0.270165 0.300402 0.313771 0.315158 0.323220 0.341313 0.364846 0.369394 0.372399 0.376226 0.397149 0.402642 0.422617 0.439029 0.441562 0.487169 0.501776 0.512574 0.558966 0.586576 0.587545 0.602288 0.614206 0.638348 0.664163 0.665864 0.675847 0.741297 0.752157 0.797628 0.824441 0.865370 0.870098 0.928053 0.967841 1.010906 1.022557 1.057942 1.105235 1.211827 1.240757 1.319208 1.365871 5.841043 5.850903 5.869043 5.876821 5.879568 5.888327 8.738534 8.821119 22.200663 22.466729 22.468018 22.582491 22.622753 22.635944 22.723993 31.458392 217.633846 217.731047 137.016856 137.016872 22.048087 15.956037 15.956860 15.955726 15.947783 15.954053 15.952809 15.955187 21.398203 21.398154 20.478797 20.478802 20.497783 20.497801 20.497948 20.497955 1.935336 2.083725 2.545981 2.328953 2.100486 2.106838 1.602841 1.857487 1.568787 1.428464 1.374869 1.898682 1.704742 1.045671 1.598754 1.765112 1.348508 1.734045 2.007066 1.551794 2.400639 1.942091 2.406147 1.638166 1.801594 1.551781 1.603914 2.739227 2.150529 2.490982 1.870461 1.437769 1.788861 1.266613 1.510501 1.368780 1.242077 1.920401 1.047289 1.335066 1.333144 1.339500 1.061070 1.320983 1.387070 1.362185 2.295419 1.715319 1.391101 2.586932 2.528000 1.551256 1.723195 2.203393 1.879203 1.533979 1.582828 1.508529 2.349215 2.108781 3.339722 2.065822 2.606916 2.169809 2.918236 2.521683 2.402172 3.039463 3.095823 3.206770 2.826254 2.559466 2.883033 3.713270 2.673782 3.130351 3.024833 3.233228 3.127936 3.522900 3.211567 3.778093 2.621069 2.774320 3.957479 3.056506 16.517837 16.516332 16.542294 16.559590 16.553054 16.530296 34.837049 34.890475 57.410344 57.413773 57.404349 57.407057 57.391677 57.398282 57.381671 80.059452 561.871327 561.978029 1.238564979365D+03 PT391S 2017-06-11T16:06:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N C C C C C C C H H H 0.024741 0.024335 0.016669 0.471931 -0.376776 -0.376727 -0.104114 -0.103689 -0.179655 -0.251422 0.285699 0.285660 0.283348 0.00000 -9.99142 -9.97220 -9.96479 -9.96384 -9.96382 -9.21283 -9.21281 -7.03887 -7.03886 -7.02474 -7.02474 -7.02428 -7.02428 -0.86665 -0.85478 -0.82198 -0.79193 -0.73311 -0.70714 -0.63341 -0.58319 -0.52400 -0.48738 -0.48147 -0.43448 -0.42629 -0.40590 -0.38436 -0.37396 -0.35406 -0.34324 -0.32380 -0.32088 -0.30126 -0.29734 -0.29477 -0.26268 -0.25548 -0.11341 -0.08658 -0.06194 -0.04419 -0.01146 -0.00089 0.06802 0.06940 0.10394 0.11742 0.12274 0.15068 0.17993 0.21821 0.22938 0.23092 0.25458 0.26980 0.27016 0.30040 0.31377 0.31516 0.32322 0.34131 0.36485 0.36939 0.37240 0.37623 0.39715 0.40264 0.42262 0.43903 0.44156 0.48717 0.50178 0.51257 0.55897 0.58658 0.58754 0.60229 0.61421 0.63835 0.66416 0.66586 0.67585 0.74130 0.75216 0.79763 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74384 1.22400 0.97481 1.01009 1.09255 0.92897 1.79792 1.78684 1.80253 0.22747 0.22840 0.22770 0.86418 0.72253 0.91638 0.85493 0.64782 0.97058 0.74384 1.22400 0.97481 1.01009 1.09255 0.92897 1.79791 1.78685 1.80253 0.22747 0.22840 0.22770 0.86403 0.72267 0.91638 0.85472 0.64804 0.97058 1.16048 0.82958 0.95694 0.77057 1.06607 0.80714 0.81920 0.15231 0.21523 0.22352 1.17432 0.81409 0.75842 0.38016 0.87132 0.93257 0.81783 -0.09853 -0.29644 0.22037 1.17437 0.81400 0.75292 0.56141 0.90565 0.94117 0.76995 0.05469 0.17220 0.21264 1.17437 0.81400 0.75292 0.56141 0.90569 0.94113 0.76995 0.05478 0.17212 0.21264 1.17449 0.81400 0.75348 0.61958 0.90814 0.81063 0.81976 -0.05021 -0.05234 0.24977 1.17449 0.81400 0.75348 0.61958 0.90805 0.81072 0.81976 -0.05021 -0.05235 0.24977 1.17437 0.81406 0.75484 0.52182 0.96135 0.88372 0.77504 0.18143 -0.07278 0.20484 1.17458 0.81370 0.78678 0.32772 0.95122 0.79085 0.79329 0.12931 0.26278 0.20729 0.50735 0.20428 0.50735 0.20428 0.50539 0.20429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N C C C C C C C H H H -0.021534 -0.021539 -0.001050 0.425882 -0.358998 -0.359004 -0.047296 -0.047291 -0.198704 -0.237525 0.288369 0.288370 0.290320 0.00000 9.87149825e-01 2.62740420e-04 -2.54307637e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5091 0.0007 -0.0006 2.5091 -84.0874 -70.1040 -72.2622 -0.0035 0.0028 -0.0001 -8.6029 5.3805 3.2223 -0.0035 0.0028 -0.0001 -0.5500 -0.0354 -0.0014 -41.7743 0.0223 -0.0109 -29.6074 -0.0084 -0.0010 0.0004 -1853.5885 -1418.8181 -77.1903 -0.0864 0.0576 -0.0159 0.0261 0.0094 0.0290 -500.4668 -279.5340 -260.4815 0.0090 0.0045 -0.0031 0 -1242.7881803 2.621E-9 2.776E-5 -6.3960231,4.0003059,2.3957172,-0.0026029,0.0020934,-0.0000644 C01 [X(C7H3Cl2N1)] 0.9871498 0.0002627 -0.0002543 @ -0.000014972 -0.000010930 0.000000295 -0.000015952 0.000013221 -0.000000316 0.000083061 -0.000002632 -0.000024681 -0.000074307 -0.000004012 -0.000020374 0.000003307 0.000037573 -0.000003697 0.000001669 -0.000035563 -0.000001916 0.000019114 0.000047319 0.000001236 0.000020386 -0.000051558 0.000003701 0.000015688 0.000000907 -0.000000050 -0.000061205 0.000005582 0.000048042 0.000007374 -0.000021123 -0.000000692 0.000007538 0.000021022 -0.000001102 0.000008299 0.000000193 -0.000000445 168.9876 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000081052 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C7H3Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.9876 0 1 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26143.inp" -scrdir="/scratch/" chk=000081052-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 000081052 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 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 (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| 0.000083 0.000028 0.000797 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.403096e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.9083721579 122 276 122 43 43 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9876 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; 0.000000 5.546771 0.000000 6.300558 6.300643 0.000000 4.101472 4.101477 2.635716 0.000000 4.631860 2.782157 3.560005 1.421973 0.000000 2.782152 4.631864 3.559942 1.421973 2.472387 0.000000 1.814326 4.082826 4.894574 2.428553 2.817551 1.405599 0.000000 4.082818 1.814335 4.894617 2.428550 1.405598 2.817546 2.411788 0.000000 2.779457 2.779460 5.473734 2.838018 2.467311 2.467310 1.409647 1.409644 0.000000 5.253666 5.253671 1.195384 1.440332 2.474045 2.474045 3.747650 3.747647 4.278350 0.000000 5.724496 2.922958 3.546639 2.189577 1.092640 3.462993 3.910191 2.180779 3.456494 2.706695 0.000000 2.922956 5.724500 3.546523 2.189575 3.462992 1.092641 2.180779 3.910186 3.456494 2.706692 4.367622 0.000000 2.918522 2.918516 6.566267 3.930551 3.456441 3.456443 2.185377 2.185371 1.092533 5.370883 4.358356 4.358361 0.000000 C7H3Cl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 168.9876 AuxInfo=1/0/N:5,6,9,10,4,8,7,2,1,3/E:(1,2)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,10.1/rA:13ClClN1C3C3C3C3C3C3C2HHH/rB:;;;s4;s4;s1s6;s2s5;s7s8;s3s4;s5;s6;s9;/rC:;;;;;;;;;;;;; 0.8607487 0.8162770 0.4189616 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= 2775 NPrTT= 13747 LenC2= 2514 LenP2D= 8715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.63D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1242.65662849258 -1242.66425473748 -0.007626244901 -1242.73055940328 -0.066304665800 -1242.44254525048 0.288014152804 -1242.75718373444 -0.314638483959 -1242.78777878000 -0.030595045565 -1242.78798853780 -0.000209757801 -1242.78804784703 -0.000059309223 -1242.78805951231 -0.000011665289 -1242.78818002754 -0.000120515229 -1242.78818018019 -0.000000152650 -1242.78818011062 0.000000069571 -1242.78818023557 -0.000000124949 -1242.78818025431 -0.000000018738 -1242.78818025513 -0.000000000821 -1242.78818025529 -0.000000000156 -1242.78818025530 -0.000000000010 -1242.78818025529 0.000000000002 -1242.78818026 18 1.238564977355e+03 -4.079335806821e+03 1.026074277053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29163333. IVT= 64888 IEndB= 64888 NGot= 939524096 MDV= 911307953 LenX= 911307953 LenY= 911292628 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= 7503 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29145905. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 8.09D-15 2.38D-09 XBig12= 3.36D+02 1.17D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 8.09D-15 2.38D-09 XBig12= 1.56D+02 3.67D+00. 39 vectors produced by pass 2 Test12= 8.09D-15 2.38D-09 XBig12= 1.48D+00 2.21D-01. 39 vectors produced by pass 3 Test12= 8.09D-15 2.38D-09 XBig12= 2.68D-03 1.22D-02. 36 vectors produced by pass 4 Test12= 8.09D-15 2.38D-09 XBig12= 4.28D-06 3.93D-04. 12 vectors produced by pass 5 Test12= 8.09D-15 2.38D-09 XBig12= 3.55D-09 9.82D-06. 2 vectors produced by pass 6 Test12= 8.09D-15 2.38D-09 XBig12= 8.96D-13 1.64D-07. 1 vectors produced by pass 7 Test12= 8.09D-15 2.38D-09 XBig12= 7.10D-16 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 207 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.503 -0.006 137.168 -0.004 -0.005 36.002 235.488 -0.019 288.161 -0.008 -0.026 50.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT295.600S 2017-06-11T16:08:08.000+02:00 -100.73387 -100.73387 -14.04072 -10.00885 -10.00884 -9.99142 -9.97220 -9.96479 -9.96384 -9.96382 -9.21283 -9.21281 -7.03887 -7.03886 -7.02474 -7.02474 -7.02428 -7.02428 -0.86665 -0.85478 -0.82198 -0.79193 -0.73311 -0.70714 -0.63341 -0.58319 -0.52400 -0.48738 -0.48147 -0.43448 -0.42629 -0.40590 -0.38436 -0.37396 -0.35406 -0.34324 -0.32380 -0.32088 -0.30126 -0.29734 -0.29477 -0.26268 -0.25548 -0.11341 -0.08658 -0.06194 -0.04420 -0.01146 -0.00089 0.06802 0.06940 0.10394 0.11742 0.12274 0.15068 0.17993 0.21821 0.22938 0.23092 0.25458 0.26980 0.27016 0.30040 0.31377 0.31516 0.32322 0.34131 0.36485 0.36939 0.37240 0.37623 0.39715 0.40264 0.42262 0.43903 0.44156 0.48717 0.50178 0.51257 0.55897 0.58658 0.58754 0.60229 0.61421 0.63835 0.66416 0.66586 0.67585 0.74130 0.75216 0.79763 0.82444 0.86537 0.87010 0.92805 0.96784 1.01091 1.02256 1.05794 1.10523 1.21183 1.24076 1.31921 1.36587 5.84104 5.85090 5.86904 5.87682 5.87957 5.88833 8.73853 8.82112 22.20066 22.46673 22.46802 22.58249 22.62275 22.63594 22.72399 31.45839 217.63385 217.73105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl N C C C C C C C H H H -0.021534 -0.021539 -0.001050 0.425882 -0.358999 -0.359004 -0.047296 -0.047290 -0.198704 -0.237525 0.288369 0.288370 0.290320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl N C C C C C C C -0.021534 -0.021539 -0.001050 0.425882 -0.070630 -0.070634 -0.047296 -0.047290 0.091616 -0.237525 0.00000 2.84798460e-04 -9.87150715e-01 2.54178763e-04 1.21502966e+02 -5.50374310e-03 1.37168361e+02 -3.59775448e-03 -5.32226378e-03 3.60021376e+01 -9.1083 -5.7784 -0.0033 -0.0013 -0.0008 4.2918 111.8785 119.6186 175.4882 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 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 111.8785 119.6184 175.4882 176.2610 194.3498 330.4371 365.5346 393.5509 407.9822 449.6657 515.9383 571.4706 595.7061 675.0473 762.2015 853.7117 873.8926 894.5114 899.6620 979.9812 1097.8470 1108.1363 1207.7197 1259.9673 1366.2789 1404.4372 1423.9712 1554.9962 1592.0281 2186.8700 3182.9764 3184.2786 3186.1104 12.2681 14.5205 20.1828 5.3928 4.5800 7.5703 21.3151 6.4931 9.2654 8.4677 5.3250 7.2088 5.9990 2.3139 11.2487 9.9270 1.4992 1.3671 1.5166 6.1420 1.4924 1.8487 4.2627 1.1870 8.8378 3.0678 3.1907 6.8449 7.1971 12.6304 1.0937 1.0939 1.0949 0.0905 0.1224 0.3662 0.0987 0.1019 0.4870 1.6780 0.5925 0.9087 1.0088 0.8351 1.3871 1.2543 0.6212 3.8503 4.2627 0.6746 0.6445 0.7232 3.4753 1.0598 1.3375 3.6632 1.1102 9.7201 3.5651 3.8118 9.7516 10.7475 35.5888 6.5284 6.5351 6.5487 2.6591 3.5286 0.4629 0.4802 0.0000 1.0588 3.0592 2.9574 8.2500 0.0948 0.0000 0.0006 2.2367 23.3014 88.2847 30.5339 38.1913 0.0000 27.4808 0.7087 10.5517 6.5256 31.6258 1.0679 0.1586 44.5611 9.7546 136.8474 37.2222 13.2743 1.5189 2.3360 0.4771 17 17 7 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.50 0.00 0.00 -0.36 0.00 0.00 -0.34 0.00 0.00 -0.34 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.17 0.00 0.00 -0.02 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