Gaussian 09 GINC-KIMIK2021 CBGUSER 000035483 EM64L-G09RevD.01 5-May-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 288.4774999999999 0 1 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4102.inp" -scrdir="/scratch/" chk=000035483.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035483 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 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 13 14 14 14 15 15 15 17 17 17 16 16 16 11 11 14 15 10 11 18 10 12 10 13 12 13 16 17 19 20 21 22 23 24 25 26 27 1.8105 1.8084 1.8097 1.233 1.4143 1.4573 1.4614 1.417 1.3971 1.0136 1.3365 1.3428 1.3366 1.3428 1.3427 1.3428 1.4911 1.4906 1.0939 1.0938 1.0928 1.0942 1.094 1.0939 1.0939 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 11 11 14 10 10 11 10 10 12 6 6 7 4 4 5 7 7 9 8 8 9 5 5 5 19 19 20 5 5 5 22 22 23 1 1 1 2 2 3 13 13 13 25 25 26 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 15 11 18 18 12 13 13 7 8 8 5 6 6 9 16 16 9 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 12 3 12 12 25 26 27 26 27 27 122.1204 122.1175 115.7622 127.6077 112.8053 119.587 112.8347 112.8335 113.3667 116.1742 116.1254 127.7004 121.8103 124.2852 113.8944 126.6347 116.6749 116.6904 126.63 116.6648 116.7052 108.8083 108.8118 111.2526 109.8536 109.0517 109.0507 110.4719 109.2965 109.4134 108.8746 108.7891 109.9835 105.5747 107.8797 110.825 105.794 115.7294 110.6007 109.7465 110.575 111.0291 108.7622 108.6082 108.0562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 11 11 18 18 10 10 18 18 12 12 10 10 13 13 10 10 13 13 12 12 7 7 7 9 9 9 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 12 12 10 10 13 13 12 12 13 13 16 16 16 16 16 16 17 17 17 17 17 17 4 6 4 6 19 20 21 19 20 21 22 23 24 22 23 24 7 8 7 8 4 5 4 5 6 8 9 16 6 7 9 17 7 16 8 17 1 2 3 1 2 3 25 26 27 25 26 27 0.016 178.9053 179.9994 -1.1113 -120.3387 119.9885 -0.1756 59.6769 -59.9959 179.84 -178.7764 61.4502 -59.0346 1.208 -118.5654 120.9497 0.0703 -179.9954 -179.9218 0.0125 -0.0167 -178.8743 179.975 1.1174 179.916 -0.0095 0.0197 -179.9275 -179.9227 0.0028 -0.0048 179.9821 -0.0214 179.9258 0.0131 -179.9737 -120.0546 0.0893 120.3487 59.9929 -179.8633 -59.6038 -81.7235 38.2611 158.1953 98.2647 -141.7507 -21.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 162 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 27 27 27 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= 9045 NPrTT= 44340 LenC2= 7595 LenP2D= 23565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.18D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00084 0.00257 0.00553 0.00796 0.00879 0.01584 0.01763 0.01818 0.02172 0.02443 0.02481 0.02836 0.03586 0.04667 0.05071 0.07111 0.07223 0.07465 0.07608 0.07696 0.07836 0.10756 0.10921 0.14655 0.15200 0.15448 0.15947 0.16016 0.16098 0.16169 0.16199 0.16492 0.16987 0.17495 0.20883 0.21466 0.21597 0.23949 0.24623 0.24826 0.24858 0.25048 0.25086 0.25187 0.25418 0.26156 0.26510 0.27563 0.29451 0.32928 0.33656 0.33946 0.34231 0.34295 0.34350 0.34369 0.34395 0.34510 0.34529 0.34585 0.35061 0.37054 0.38331 0.38424 0.39671 0.45153 0.45987 0.50104 0.51510 0.52519 0.55916 0.56530 0.59094 0.86287 RFO step: Lambda=-1.32805666D-08. 1 2 3 0.00113278 0.00000116 0.00000000 0.00000114 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.54184 3.47351 3.52200 2.37668 2.62793 2.78377 2.78163 2.60923 2.73597 1.93583 2.59270 2.55734 2.60376 2.57971 2.57457 2.59809 2.90312 2.83750 2.09052 2.09140 2.07872 2.08831 2.09599 2.08117 2.08776 2.07755 2.08679 2.06435 2.17728 2.04003 2.19573 1.98232 2.07682 1.98928 2.01565 2.00863 2.08983 2.01046 2.18213 2.17243 2.14027 1.96920 2.20804 2.05745 2.01747 2.16190 2.07021 2.05103 1.92678 1.93137 1.89629 1.89891 1.91361 1.89661 1.90488 1.95785 1.93167 1.88137 1.87942 1.90634 1.89972 1.89589 1.88834 1.90082 1.97128 1.90649 1.91829 1.92916 1.92098 1.91369 1.86032 1.92023 -0.11510 2.97333 2.96510 -0.22965 -2.19676 1.98318 -0.09775 1.00139 -1.10186 3.10039 -2.42797 1.77140 -0.36260 0.65301 -1.43081 2.71838 -0.37942 2.80214 3.01997 -0.08166 -0.53367 2.65996 2.33749 -0.75206 -3.13481 -0.03738 0.02577 -3.13988 3.11678 0.01757 0.01743 -3.13342 0.00447 -3.11354 -0.02768 3.12308 -2.01144 0.09267 2.21081 1.10872 -3.07036 -0.95222 -2.07482 0.03989 2.16458 1.05810 -3.11038 -0.98569 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00010 -0.00004 -0.00008 0.00007 0.00001 -0.00002 -0.00005 0.00001 -0.00012 -0.00001 -0.00008 0.00004 0.00008 -0.00003 -0.00005 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00007 0.00006 -0.00009 0.00006 0.00006 0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00005 0.00010 -0.00002 -0.00004 0.00005 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00004 0.00004 -0.00002 0.00005 -0.00003 -0.00007 0.00001 -0.00002 -0.00010 0.00000 0.00002 0.00009 0.00005 -0.00004 0.00001 0.00015 -0.00005 -0.00012 -0.00021 -0.00025 0.00008 0.00005 -0.00011 -0.00011 -0.00009 -0.00038 -0.00038 -0.00035 0.00036 0.00025 0.00033 0.00064 0.00054 0.00062 0.00004 -0.00001 -0.00010 -0.00015 -0.00034 -0.00030 -0.00019 -0.00015 -0.00020 -0.00015 0.00012 -0.00006 0.00011 0.00005 0.00009 0.00019 0.00000 0.00018 -0.00011 -0.00021 0.00081 0.00076 0.00084 0.00065 0.00060 0.00068 -0.00280 -0.00261 -0.00278 -0.00271 -0.00251 -0.00269 0.00011 0.00000 -0.00015 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00005 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00008 -0.00002 -0.00001 -0.00013 0.00000 0.00003 0.00013 0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00004 0.00022 0.00022 0.00001 0.00000 -0.00024 -0.00024 -0.00025 -0.00005 -0.00005 -0.00006 0.00029 0.00033 0.00025 0.00008 0.00012 0.00003 -0.00005 -0.00004 -0.00025 -0.00024 0.00036 0.00036 0.00056 0.00057 -0.00008 -0.00010 -0.00003 -0.00007 0.00009 0.00010 0.00001 0.00001 0.00012 0.00017 -0.00011 -0.00012 0.00103 0.00093 0.00105 0.00099 0.00089 0.00101 -0.00024 -0.00014 -0.00021 -0.00023 -0.00014 -0.00020 0.00022 -0.00004 -0.00022 0.00007 0.00001 -0.00001 -0.00003 0.00002 -0.00009 -0.00002 -0.00010 0.00006 0.00008 -0.00004 -0.00005 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00005 0.00006 0.00006 0.00003 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00004 -0.00005 0.00009 -0.00004 -0.00003 0.00006 0.00001 0.00006 -0.00006 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00002 -0.00003 -0.00023 0.00000 0.00005 0.00022 0.00006 -0.00002 -0.00004 0.00021 -0.00005 -0.00016 0.00001 -0.00003 0.00009 0.00005 -0.00036 -0.00035 -0.00034 -0.00043 -0.00042 -0.00041 0.00064 0.00058 0.00057 0.00072 0.00066 0.00065 -0.00001 -0.00005 -0.00035 -0.00039 0.00002 0.00006 0.00038 0.00041 -0.00029 -0.00025 0.00010 -0.00013 0.00020 0.00016 0.00010 0.00020 0.00012 0.00034 -0.00023 -0.00033 0.00184 0.00169 0.00189 0.00164 0.00149 0.00169 -0.00304 -0.00275 -0.00299 -0.00294 -0.00265 -0.00289 3.54206 3.47347 3.52178 2.37675 2.62794 2.78376 2.78159 2.60925 2.73587 1.93581 2.59261 2.55740 2.60384 2.57968 2.57452 2.59815 2.90313 2.83750 2.09051 2.09140 2.07872 2.08832 2.09599 2.08118 2.08772 2.07755 2.08683 2.06435 2.17727 2.04004 2.19568 1.98238 2.07689 1.98931 2.01562 2.00864 2.08988 2.01041 2.18214 2.17239 2.14022 1.96929 2.20800 2.05742 2.01753 2.16191 2.07027 2.05097 1.92675 1.93142 1.89629 1.89890 1.91364 1.89658 1.90490 1.95786 1.93165 1.88141 1.87936 1.90635 1.89970 1.89586 1.88811 1.90082 1.97134 1.90671 1.91834 1.92914 1.92094 1.91390 1.86027 1.92007 -0.11509 2.97330 2.96519 -0.22960 -2.19711 1.98283 -0.09809 1.00096 -1.10228 3.09998 -2.42732 1.77198 -0.36203 0.65373 -1.43015 2.71903 -0.37943 2.80209 3.01961 -0.08205 -0.53365 2.66001 2.33787 -0.75165 -3.13510 -0.03763 0.02587 -3.14000 3.11698 0.01772 0.01753 -3.13322 0.00460 -3.11320 -0.02791 3.12275 -2.00960 0.09436 2.21270 1.11036 -3.06887 -0.95053 -2.07786 0.03714 2.16159 1.05515 -3.11303 -0.98858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.005087 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.172352e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 12 13 14 14 14 15 15 15 17 17 17 16 16 16 11 11 14 15 10 11 18 10 12 10 13 12 13 16 17 19 20 21 22 23 24 25 26 27 1.8743 1.8381 1.8638 1.2577 1.3906 1.4731 1.472 1.3807 1.4478 1.0244 1.372 1.3533 1.3779 1.3651 1.3624 1.3749 1.5363 1.5015 1.1063 1.1067 1.1 1.1051 1.1091 1.1013 1.1048 1.0994 1.1043 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 11 11 14 10 10 11 10 10 12 6 6 7 4 4 5 7 7 9 8 8 9 5 5 5 19 19 20 5 5 5 22 22 23 1 1 1 2 2 3 13 13 13 25 25 26 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 15 11 18 18 12 13 13 7 8 8 5 6 6 9 16 16 9 17 17 19 20 21 20 21 21 22 23 24 23 24 24 2 3 12 3 12 12 25 26 27 26 27 27 118.2787 124.7487 116.885 125.8061 113.5787 118.9933 113.9775 115.4883 115.0859 119.7387 115.1907 125.0267 124.4712 122.6286 112.8271 126.5114 117.8831 115.5925 123.868 118.6145 117.5154 110.3962 110.6596 108.6496 108.7996 109.642 108.6679 109.1419 112.1765 110.6763 107.7945 107.6827 109.2252 108.846 108.6263 108.1937 108.9088 112.9462 109.2338 109.9098 110.5325 110.064 109.6461 106.5884 110.021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 11 11 18 18 10 10 18 18 12 12 10 10 13 13 10 10 13 13 12 12 7 7 7 9 9 9 8 8 8 9 9 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 10 10 12 12 10 10 13 13 12 12 13 13 16 16 16 16 16 16 17 17 17 17 17 4 6 4 6 19 20 21 19 20 21 22 23 24 22 23 24 7 8 7 8 4 5 4 5 6 8 9 16 6 7 9 17 7 16 8 17 1 2 3 1 2 3 25 26 27 25 26 -6.5947 170.3594 169.8879 -13.158 -125.8649 113.6281 -5.6006 57.3752 -63.1318 177.6395 -139.1122 101.4937 -20.7755 37.4148 -81.9793 155.7515 -21.7393 160.5507 173.0313 -4.6787 -30.5772 152.4044 133.9284 -43.09 -179.6112 -2.1419 1.4766 -179.9017 178.5783 1.0066 0.9989 -179.5318 0.2563 -178.393 -1.5861 178.9392 -115.247 5.3095 126.6702 63.5248 -175.9188 -54.558 -118.8787 2.2854 124.0212 60.6244 -178.2115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4774999999999 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882133 0.000000 2.926636 2.885676 0.000000 5.812241 3.900599 5.814610 0.000000 7.731600 6.159290 7.720774 2.314974 0.000000 5.928538 4.972086 5.925039 2.326610 2.356526 0.000000 3.719107 2.910843 3.717533 2.701004 4.254674 2.337779 0.000000 5.105419 5.217942 5.097845 4.269373 4.668878 2.337186 2.399510 0.000000 3.125467 4.036391 3.116204 5.092414 6.357798 4.084179 2.399508 2.399595 0.000000 4.749481 4.244380 4.745188 2.958288 3.724405 1.417047 1.336543 1.336575 2.667133 0.000000 6.343607 4.823710 6.343021 1.232998 1.414349 1.397146 2.860711 3.672992 5.059575 2.525158 0.000000 2.724179 2.799139 2.719859 3.988159 5.584529 3.529907 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74387 1.22397 0.97480 1.01089 1.09364 0.90714 1.79515 1.80367 1.78851 0.22786 0.22699 0.22856 0.82748 0.93822 0.74145 0.77566 0.93990 0.60826 0.74387 1.22396 0.97509 1.01018 1.09949 0.89630 1.79901 1.78460 1.80344 0.22720 0.22894 0.22697 0.88057 0.69136 0.93564 0.79553 0.56235 0.92935 0.74387 1.22397 0.97481 1.01088 1.09371 0.90706 1.79530 1.80368 1.78835 0.22784 0.22698 0.22857 0.82946 0.93846 0.73948 0.77861 0.93967 0.60496 1.13248 0.85920 0.97460 0.84130 1.27595 1.07110 1.05382 0.39501 0.23154 0.38055 1.15913 0.83121 0.81399 0.67053 0.93562 0.93725 1.22035 0.08336 0.04874 0.46314 1.15910 0.83116 0.82558 0.72350 0.96547 1.00222 1.17226 0.15066 0.11993 0.48002 1.15975 0.83013 0.90125 0.72050 0.97182 1.11873 0.85753 -0.06327 0.16505 0.26326 1.15969 0.83029 0.89060 0.71704 1.01042 1.07191 0.88388 0.02240 0.15048 0.28850 1.15974 0.83021 0.89642 0.71889 1.15380 0.93210 0.86619 0.27238 -0.15252 0.27166 1.17433 0.81420 0.78510 0.21642 0.86676 0.91239 0.79213 0.01618 0.22535 0.17419 1.17440 0.81443 0.78927 0.10373 0.85674 0.86444 0.80389 0.06066 0.09578 0.15603 1.17434 0.81406 0.78311 0.22692 0.89932 0.90644 0.77082 0.03773 -0.14122 0.21902 1.17444 0.81405 0.79014 0.29934 0.88219 0.94401 0.72390 0.14502 -0.00324 0.18805 1.17422 0.81438 0.73532 0.69325 0.87413 0.87861 0.95274 0.15500 0.16648 0.19057 1.17421 0.81438 0.73430 0.70788 0.94121 0.81484 0.95605 0.23423 0.09415 0.20183 1.17461 0.81362 0.69016 1.20291 0.82815 0.86867 0.78472 0.21180 0.20832 0.15552 1.17413 0.81427 0.72876 0.69514 0.94416 0.88195 0.93779 0.20598 0.15780 0.21249 0.49539 0.15456 0.51719 0.25308 0.51725 0.25301 0.50723 0.20637 0.51318 0.23588 0.51693 0.24319 0.51712 0.24426 0.50784 0.24161 0.50896 0.24740 0.50850 0.23434 -5.4322 5.2866 -0.0746 7.5804 -101.6056 -119.9503 -118.6908 0.0152 0.0726 -0.0172 11.8100 -6.5347 -5.2752 0.0152 0.0726 -0.0172 -319.2981 126.1818 -0.3273 -46.2863 56.1535 0.2951 -47.9413 37.4158 -0.2480 -0.8402 -5351.8834 -2211.3187 -440.8456 299.8993 6.6897 354.6655 0.1686 -1.7547 -3.3712 -1311.5501 -1035.0937 -449.4704 1.4710 -2.2103 92.5834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4774999999999 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019465 0.000000 3.036094 3.012069 0.000000 6.451776 4.400679 5.997247 0.000000 7.541867 6.021990 7.818809 2.344246 0.000000 5.961457 5.054076 6.090561 2.375195 2.364790 0.000000 3.742266 2.931130 3.845443 2.977822 4.151080 2.380806 0.000000 5.130402 5.273528 5.168326 4.232123 4.683547 2.329042 2.439446 0.000000 3.173867 4.074000 3.098304 5.214908 6.308084 4.106033 2.425177 2.417777 0.000000 4.802993 4.297071 4.884966 2.990046 3.640514 1.380745 1.372000 1.377853 2.726226 0.000000 6.527706 4.957964 6.507014 1.257687 1.390642 1.447811 2.942410 3.689722 5.118391 2.518271 0.000000 2.769657 2.817896 2.778515 4.221573 5.495184 3.567467 1.353287 2.715291 1.362402 2.285349 4.277954 0.000000 4.392140 5.122166 4.371827 5.161745 5.905566 3.560284 2.754998 1.365125 1.374852 2.319673 4.818423 2.309688 0.000000 8.553350 6.635839 8.674164 2.815630 1.473108 3.728365 5.255044 6.054820 7.540251 4.941760 2.458656 6.605121 7.243549 0.000000 7.914248 6.875956 8.604420 3.695841 1.471974 2.809235 4.775889 4.843535 6.675438 4.059695 2.536547 6.036890 6.101987 2.509550 0.000000 1.874260 1.838101 1.863763 4.968195 6.464760 4.856713 2.477107 4.251072 2.454478 3.705833 5.273754 1.536263 3.704825 7.391238 7.116720 0.000000 5.323698 6.491837 5.269105 6.547023 7.143981 4.794921 4.256326 2.466076 2.460139 3.705453 6.138098 3.685632 1.501538 8.520584 7.184687 4.913292 0.000000 6.706372 6.041420 6.867349 3.181037 2.633966 1.024400 3.259969 2.398463 4.587818 2.021738 2.140870 4.305153 3.755533 4.028317 2.685100 5.698846 4.746284 0.000000 9.548627 7.694820 9.602527 3.660423 2.128315 4.338554 6.139156 6.624393 8.324653 5.648882 3.225002 7.487154 7.888924 1.106253 2.775410 8.370097 9.069584 4.405458 0.000000 8.640596 6.713282 9.035926 3.476867 2.131966 4.385986 5.659424 6.689985 8.010248 5.512087 3.154571 6.989328 7.819575 1.106721 2.822059 7.632047 9.141083 4.760158 1.799367 0.000000 8.441046 6.238009 8.232320 2.325411 2.101531 3.910704 5.128182 6.155258 7.440731 4.977805 2.492836 6.438076 7.261825 1.100010 3.427372 7.110577 8.587304 4.364181 1.803305 1.792816 0.000000 8.374276 7.285639 9.285159 4.356980 2.110618 3.785348 5.500549 5.808679 7.485007 4.958042 3.331689 6.757970 7.008913 2.624821 1.105084 7.701887 8.118619 3.761552 2.859740 2.506170 3.666367 0.000000 8.765104 7.802709 9.314477 4.320077 2.151612 3.277284 5.500415 5.139891 7.217680 4.579102 3.166731 6.726516 6.466595 2.990275 1.109148 7.922616 7.395688 2.819057 2.850947 3.482068 3.906330 1.789017 0.000000 7.137884 6.477206 8.061259 3.906479 2.127056 2.447207 4.226607 4.141567 5.919705 3.472123 2.684512 5.380317 5.328888 3.412078 1.101308 6.509638 6.372536 2.316723 3.828229 3.659417 4.204570 1.781413 1.802091 0.000000 5.654118 6.742207 5.061194 6.956948 7.818780 5.457344 4.750795 3.182183 2.763695 4.330526 6.712212 4.036558 2.145933 9.130371 8.004498 5.107045 1.104794 5.459848 9.677776 9.805705 9.084289 8.973395 8.199430 7.264170 0.000000 6.268548 7.271497 6.261054 6.711149 7.031138 4.755333 4.763271 2.546904 3.379095 3.917944 6.158135 4.458626 2.149712 8.430826 6.934588 5.812071 1.099392 4.472598 8.860123 9.105667 8.583238 7.902771 6.988817 6.151269 1.801653 0.000000 5.066172 6.730025 5.477545 7.281105 7.782818 5.479587 4.737548 3.213252 2.737450 4.348744 6.831220 4.010361 2.147499 9.189712 7.712019 5.056156 1.104280 5.464879 9.784248 9.717758 9.311900 8.567333 7.983946 6.803336 1.771048 1.805376 0.000000 0.4929834 0.2013261 0.1639239 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9045 NPrTT= 44340 LenC2= 7594 LenP2D= 23456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.45D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2038.53341704895 -2037.14632869965 1.387088349303 -2038.20465137313 -1.058322673479 -2038.77121411652 -0.566562743391 -2038.78898702376 -0.017772907239 -2038.88327084030 -0.094283816545 -2038.89015352325 -0.006882682947 -2038.89317281599 -0.003019292740 -2038.89340843415 -0.000235618160 -2038.89344966731 -0.000041233161 -2038.89346726130 -0.000017593992 -2038.89346990673 -0.000002645424 -2038.89374399285 -0.000274086118 -2038.89374424537 -0.000000252525 -2038.89374417331 0.000000072060 -2038.89374441437 -0.000000241056 -2038.89374442882 -0.000000014453 -2038.89374442998 -0.000000001160 -2038.89374443014 -0.000000000159 -2038.89374443012 0.000000000015 -2038.89374443012 0.000000000004 -2038.89374443 21 2.033254458784e+03 -8.039160474395e+03 2.356245953430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13720878e+00 2.07990279e+00 -2.93414037e-02 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 17 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015285222 0.007827903 0.023907035 -0.019850990 -0.012985569 -0.000206557 0.015176698 0.007443788 -0.024149968 0.011808758 -0.035465700 0.000946534 0.012386407 0.006707331 0.001140159 0.026417031 0.024769541 0.000663090 0.017755148 -0.015776069 0.000569618 -0.007572807 0.013655157 -0.000222817 0.014260637 -0.006069988 -0.000193217 -0.067159210 -0.019219516 -0.000333117 -0.034797905 -0.001151210 -0.002671995 -0.006913072 -0.014813365 -0.000545194 0.018127042 0.039956208 0.002287982 0.006483491 -0.001858880 0.000275499 0.006210002 -0.002678165 -0.000205632 0.007338579 -0.019874381 0.000178728 0.004120162 0.004475449 0.006456724 -0.001990162 0.007414689 -0.000081386 -0.007052225 -0.002648097 -0.005947309 -0.007343893 -0.002855027 0.005720064 0.005048937 -0.002571374 0.000055870 -0.003146347 0.000220540 0.000025412 -0.002167113 0.009715609 -0.007015325 -0.002073590 0.009475170 0.006977756 0.000101251 0.004441187 -0.006430608 -0.004973409 0.004152249 0.000053476 0.004521356 -0.002287479 -0.001254822 0.067159210 0.014002516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2038.91630723089 -2038.91631949070 -0.000012259815 -2038.91631899620 0.000000494503 -2038.91631957079 -0.000000574596 -2038.91631957584 -0.000000005051 -2038.91631957907 -0.000000003227 -2038.91631957924 -0.000000000171 -2038.91631957922 0.000000000026 -2038.91631957928 -0.000000000062 -2038.91631958 9 2.032168557576e+03 -7.986861368826e+03 2.330824956115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754155. IVT= 158560 IEndB= 158560 NGot= 939524096 MDV= 674739022 LenX= 674739022 LenY= 674692785 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715399 -100.715252 -100.715116 -18.746963 -14.062091 -14.054673 -14.033261 -14.031432 -14.025448 -10.077892 -10.045372 -10.041366 -10.018836 -10.007516 -9.954685 -9.938149 -9.907492 -9.193988 -9.193861 -9.193826 -7.020853 -7.020733 -7.020718 -7.005795 -7.005630 -7.005481 -7.005388 -7.005131 -7.004863 -0.986203 -0.969002 -0.897309 -0.876422 -0.867563 -0.840999 -0.822802 -0.756023 -0.755170 -0.700711 -0.680919 -0.674295 -0.654967 -0.607124 -0.569771 -0.549679 -0.521917 -0.500342 -0.494741 -0.451956 -0.447055 -0.443087 -0.433346 -0.417902 -0.411425 -0.393530 -0.387694 -0.382031 -0.379789 -0.370657 -0.363231 -0.361120 -0.350238 -0.332109 -0.329007 -0.301136 -0.295260 -0.293481 -0.283648 -0.271125 -0.269102 -0.256797 -0.248398 -0.235973 -0.233228 -0.220484 -0.218940 -0.112412 -0.090034 -0.082609 -0.034774 -0.031203 -0.010617 0.039434 0.052607 0.063744 0.079418 0.084264 0.093424 0.103388 0.126090 0.127336 0.128395 0.142340 0.147280 0.157081 0.166037 0.170389 0.173608 0.178670 0.190637 0.195250 0.205996 0.215328 0.225293 0.240142 0.245039 0.256474 0.259116 0.267468 0.274577 0.282868 0.297518 0.302476 0.313550 0.315574 0.322721 0.337946 0.343790 0.358483 0.370706 0.375940 0.380429 0.395941 0.403150 0.419418 0.429743 0.433186 0.451493 0.466517 0.504205 0.512547 0.524329 0.532693 0.560681 0.563567 0.570657 0.579045 0.585011 0.604846 0.623847 0.637220 0.646457 0.658542 0.661225 0.671471 0.689654 0.704908 0.722617 0.734256 0.744315 0.759350 0.763340 0.774629 0.790564 0.793987 0.809744 0.840936 0.855205 0.864375 0.868177 0.881974 0.906350 0.916412 0.950654 0.978318 1.010035 1.015619 1.022809 1.044350 1.051889 1.059156 1.074795 1.097371 1.099936 1.131960 1.136028 1.174983 1.229465 1.263541 1.293004 1.363348 1.385575 1.440402 1.470929 1.672097 5.858530 5.860419 5.883463 5.893417 5.894543 5.905378 5.906886 5.908260 5.918360 8.621723 8.694060 8.749559 22.361395 22.401687 22.418841 22.428114 22.503245 22.524809 22.552771 22.617024 31.435642 31.459327 31.476447 31.517927 31.533887 41.541337 217.501346 217.571459 217.635613 137.016943 137.016932 137.016860 29.117280 22.044277 22.047328 22.044309 22.044933 22.044523 15.960983 15.959931 15.956612 15.955266 15.956582 15.957885 15.957528 15.954671 21.398414 21.398392 21.398319 20.477809 20.478409 20.478226 20.497993 20.498029 20.498052 20.498558 20.498701 20.498935 2.055067 2.090943 2.119250 2.052353 2.056704 2.252888 2.216601 3.132024 3.153177 1.647758 1.536175 1.776083 1.893076 1.783746 1.835632 1.896676 1.812240 1.704954 1.604325 1.287302 1.621054 1.360422 1.414149 1.705679 2.064698 1.483445 1.184173 1.296284 1.194093 1.808041 1.206642 1.436684 1.584665 1.906205 1.735233 1.535065 2.315475 2.322022 2.361762 2.412940 2.496306 2.628251 2.045172 1.974965 2.114435 2.159138 2.137626 2.087859 1.899008 3.027803 2.696512 2.314217 2.407313 1.399372 2.312423 1.570199 1.499424 1.138536 1.304376 1.615993 1.196252 1.116053 1.870630 1.611642 1.682803 1.277659 1.402029 1.020111 1.762697 1.363436 1.628624 1.878816 1.531554 1.735393 1.476883 2.005497 1.329600 1.742556 1.429283 1.900698 1.619728 1.809659 1.240487 2.375436 1.671258 2.325092 1.714028 1.908876 2.153372 2.208536 1.594775 2.438092 2.413415 2.054498 1.602414 3.101027 1.977393 1.954190 2.210857 3.641947 3.466089 2.345631 2.442141 3.862843 2.703516 2.366298 2.383576 2.261957 3.014095 2.549859 2.500170 2.388205 2.647393 2.483096 2.480138 2.780660 2.744130 2.818793 2.516634 2.912259 2.982382 2.766208 2.680697 2.862460 2.906800 2.660871 2.820559 2.736770 2.819858 2.799823 2.965361 2.981534 3.007020 2.844430 3.023848 3.611062 2.793826 2.604322 3.210464 2.665613 2.648649 2.576068 3.108330 2.701236 2.831294 2.676150 3.041726 2.832276 2.706109 2.635577 3.812582 3.933642 3.930743 4.171525 4.144583 5.154614 16.521139 16.524154 16.537255 16.538119 16.513415 16.576208 16.541784 16.525803 16.547168 34.774659 34.776169 34.807263 57.398096 57.401554 57.406168 57.404635 57.391313 57.380833 57.395401 57.387472 80.073775 80.074088 80.075270 80.069452 80.069991 105.845617 561.705955 561.781960 561.852315 2.032168557576D+03 PT9078.100S Fri May 5 15:13:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl O N N N N N C C C C C C C C H H H H H H H H H H 0.143993 0.186145 0.144352 -0.215551 -0.163330 -0.429895 0.075240 -0.025213 0.051128 0.022963 0.280633 0.309456 0.042089 -0.634708 -0.673072 -0.938478 -0.752479 0.350052 0.229735 0.229746 0.286394 0.250941 0.239889 0.238617 0.250555 0.243636 0.257160 0.00000 -14.05467 -14.03326 -14.03143 -14.02545 -10.07789 -10.04537 -10.04137 -10.01884 -10.00752 -9.95469 -9.93815 -9.90749 -9.19399 -9.19386 -9.19383 -7.02085 -7.02073 -7.02072 -7.00579 -7.00563 -7.00548 -7.00539 -7.00513 -7.00486 -0.98620 -0.96900 -0.89731 -0.87642 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0.77463 0.79056 0.79399 0.80974 0.84094 0.85521 0.86438 0.86818 0.88197 0.90635 0.91641 0.95065 0.97832 1.01003 1.01562 1.02281 1.04435 1.05189 1.05916 1.07480 1.09737 1.09994 1.13196 1.13603 1.17498 1.22947 1.26354 1.29300 1.36335 1.38558 1.44040 1.47093 1.67210 5.85853 5.86042 5.88346 5.89342 5.89454 5.90538 5.90689 5.90826 5.91836 8.62172 8.69406 8.74956 22.36140 22.40169 22.41884 22.42811 22.50324 22.52481 22.55277 22.61702 31.43564 31.45933 31.47645 31.51793 31.53389 41.54134 217.50135 217.57146 217.63561 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 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-0.12243 -0.00896 -0.00908 -0.00558 0.00020 -0.01570 0.00082 -0.01284 -0.00386 0.00673 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74388 1.22396 0.97492 1.01114 1.09481 0.91323 1.79877 1.80290 1.78476 0.22769 0.22728 0.22923 0.87210 0.92574 0.68906 0.86711 0.94166 0.58151 0.74388 1.22395 0.97512 1.01038 1.10095 0.90162 1.79693 1.78646 1.80307 0.22757 0.22878 0.22702 0.85164 0.71450 0.93062 0.78532 0.61582 0.92923 0.74388 1.22396 0.97494 1.01105 1.09613 0.91096 1.79126 1.80335 1.79183 0.22846 0.22715 0.22834 0.77445 0.93263 0.78263 0.71897 0.94437 0.70750 1.13254 0.85916 0.97679 0.85690 1.23826 1.09242 1.04538 0.40651 0.28108 0.33920 1.15916 0.83120 0.81887 0.67341 0.96672 1.03003 1.08658 0.10549 0.18945 0.27863 1.15913 0.83114 0.82551 0.72369 0.96446 0.98806 1.17477 0.15081 0.15034 0.46880 1.15976 0.83022 0.89488 0.73234 0.96821 1.09075 0.87137 -0.03047 0.19301 0.26609 1.15976 0.83029 0.89034 0.73541 0.99023 1.05495 0.88639 0.04242 0.19106 0.30396 1.15977 0.83024 0.89245 0.74440 1.14601 0.91287 0.86934 0.29034 -0.13193 0.26830 1.17440 0.81425 0.78498 0.23602 0.86865 0.88463 0.78573 0.00996 0.22306 0.17456 1.17447 0.81441 0.78858 0.14818 0.84219 0.83355 0.81554 0.08256 0.11074 0.12480 1.17442 0.81415 0.78140 0.26031 0.88093 0.88485 0.77453 0.05915 -0.11522 0.19169 1.17453 0.81410 0.79142 0.31843 0.86726 0.91823 0.72331 0.13174 -0.01384 0.19048 1.17425 0.81439 0.73340 0.70044 0.86888 0.86617 0.95479 0.13738 0.13749 0.22059 1.17425 0.81444 0.73314 0.70676 0.95284 0.87038 0.86806 0.20428 0.15131 0.16000 1.17482 0.81362 0.69789 1.16662 0.79695 0.83648 0.75626 0.18530 0.17277 0.16794 1.17416 0.81430 0.72721 0.71161 0.93570 0.87671 0.93493 0.19811 0.16038 0.21191 0.48644 0.16273 0.51107 0.26377 0.51021 0.25619 0.50370 0.21193 0.51012 0.24800 0.51016 0.25555 0.50998 0.23463 0.50271 0.24602 0.50738 0.24681 0.50312 0.24774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl O N N N N N C C C C C C C C H H H H H H H H H H 0.090246 0.147145 0.108148 -0.228222 -0.139542 -0.436726 0.023840 -0.084812 0.018201 0.043757 0.264988 0.293799 0.084325 -0.607775 -0.635449 -0.768640 -0.745026 0.350837 0.225160 0.233604 0.284367 0.241883 0.234290 0.255384 0.251268 0.245808 0.249140 0.00000 -2.33366717e+00 1.84666066e+00 4.69824663e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9316 4.6937 1.1942 7.6577 -99.9631 -118.0911 -121.3742 1.8754 -6.7854 -1.6230 13.1797 -4.9483 -8.2314 1.8754 -6.7854 -1.6230 -297.6508 112.2106 -36.4864 -41.6511 49.7490 -11.8937 -42.2653 36.6341 -12.6669 3.7914 -5239.4483 -2125.2405 -699.4333 283.5357 -309.9459 299.6719 119.5455 -254.3190 128.2026 -1255.2834 -1042.0439 -490.2431 46.6127 -99.4029 76.7546 0 -2038.9163196 2.882E-9 1.28E-5 9.7987691,-3.6789597,-6.1198094,1.3942943,-5.0447861,-1.2066377 C01 [X(C8H10Cl3N5O1)] -2.3336672 1.8466607 0.4698247 @ 0.000005755 0.000002167 0.000017540 0.000008898 0.000000349 -0.000007912 -0.000012692 0.000005640 0.000019333 0.000007442 0.000001394 -0.000002232 -0.000001214 0.000019878 -0.000034297 0.000021156 0.000034857 -0.000008131 -0.000011311 0.000015437 0.000009027 0.000003262 0.000000223 0.000003472 0.000000889 -0.000003054 -0.000014795 0.000003088 -0.000019227 0.000001317 -0.000016987 -0.000030396 0.000000058 0.000015972 0.000005343 0.000011436 -0.000024165 0.000011007 0.000005887 0.000003813 -0.000003184 0.000005123 -0.000006040 0.000009070 0.000010725 0.000002951 -0.000013394 -0.000059258 -0.000005363 0.000010264 -0.000001150 -0.000004732 -0.000010951 0.000017664 0.000001711 0.000000012 -0.000001247 -0.000001497 -0.000007158 -0.000006677 0.000000740 0.000000737 -0.000003742 0.000000417 -0.000008108 0.000002310 -0.000002270 -0.000014409 0.000002560 0.000002246 -0.000005928 0.000003014 0.000004824 0.000002507 0.000012056 -0.000002262 -0.000002571 0.000010336 0.000005369 -0.000000503 0.000007583 288.4774999999999 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035483 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H10Cl3N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.4774999999999 0 1 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5938.inp" -scrdir="/scratch/" chk=000035483-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 000035483 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 35 35 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000050 0.139406 0.032393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074708e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.9515862128 214 484 214 76 76 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4774999999999 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019464 0.000000 3.036093 3.012070 0.000000 6.451775 4.400679 5.997248 0.000000 7.541866 6.021990 7.818809 2.344245 0.000000 5.961456 5.054076 6.090561 2.375195 2.364790 0.000000 3.742266 2.931131 3.845443 2.977822 4.151080 2.380806 0.000000 5.130401 5.273528 5.168325 4.232124 4.683547 2.329042 2.439446 0.000000 3.173867 4.074000 3.098304 5.214908 6.308084 4.106033 2.425177 2.417776 0.000000 4.802993 4.297071 4.884967 2.990047 3.640514 1.380745 1.372000 1.377853 2.726226 0.000000 6.527706 4.957964 6.507014 1.257686 1.390641 1.447811 2.942410 3.689722 5.118391 2.518271 0.000000 2.769657 2.817896 2.778515 4.221574 5.495184 3.567467 1.353287 2.715291 1.362401 2.285349 4.277954 0.000000 4.392140 5.122166 4.371827 5.161745 5.905566 3.560284 2.754997 1.365124 1.374852 2.319673 4.818422 2.309687 0.000000 8.553350 6.635839 8.674164 2.815630 1.473108 3.728366 5.255045 6.054821 7.540251 4.941760 2.458656 6.605121 7.243550 0.000000 7.914248 6.875957 8.604421 3.695841 1.471975 2.809235 4.775889 4.843535 6.675438 4.059695 2.536548 6.036891 6.101987 2.509550 0.000000 1.874259 1.838102 1.863763 4.968196 6.464760 4.856713 2.477107 4.251072 2.454478 3.705834 5.273754 1.536263 3.704825 7.391239 7.116721 0.000000 5.323698 6.491837 5.269105 6.547023 7.143981 4.794921 4.256326 2.466076 2.460139 3.705452 6.138098 3.685631 1.501539 8.520584 7.184687 4.913292 0.000000 6.706371 6.041420 6.867350 3.181037 2.633966 1.024400 3.259969 2.398463 4.587817 2.021737 2.140870 4.305153 3.755533 4.028318 2.685100 5.698846 4.746284 0.000000 9.548627 7.694820 9.602527 3.660422 2.128315 4.338554 6.139155 6.624393 8.324653 5.648881 3.225002 7.487154 7.888923 1.106253 2.775409 8.370097 9.069583 4.405458 0.000000 8.640596 6.713283 9.035927 3.476867 2.131967 4.385987 5.659424 6.689986 8.010249 5.512087 3.154572 6.989329 7.819575 1.106721 2.822060 7.632048 9.141084 4.760159 1.799367 0.000000 8.441046 6.238009 8.232321 2.325411 2.101531 3.910704 5.128182 6.155259 7.440731 4.977805 2.492836 6.438077 7.261825 1.100009 3.427373 7.110578 8.587304 4.364181 1.803305 1.792817 0.000000 8.374276 7.285639 9.285159 4.356979 2.110618 3.785347 5.500549 5.808679 7.485006 4.958041 3.331689 6.757970 7.008912 2.624820 1.105084 7.701887 8.118619 3.761551 2.859739 2.506170 3.666366 0.000000 8.765103 7.802709 9.314478 4.320077 2.151612 3.277285 5.500415 5.139892 7.217680 4.579102 3.166731 6.726516 6.466595 2.990275 1.109148 7.922616 7.395688 2.819057 2.850947 3.482068 3.906330 1.789016 0.000000 7.137884 6.477206 8.061259 3.906478 2.127056 2.447207 4.226607 4.141567 5.919704 3.472122 2.684512 5.380318 5.328887 3.412078 1.101308 6.509639 6.372536 2.316722 3.828228 3.659417 4.204569 1.781412 1.802091 0.000000 5.654118 6.742208 5.061194 6.956949 7.818780 5.457344 4.750795 3.182183 2.763696 4.330526 6.712212 4.036558 2.145934 9.130372 8.004499 5.107045 1.104794 5.459849 9.677776 9.805706 9.084290 8.973395 8.199430 7.264171 0.000000 6.268548 7.271497 6.261054 6.711149 7.031138 4.755333 4.763271 2.546904 3.379095 3.917944 6.158135 4.458625 2.149712 8.430827 6.934588 5.812071 1.099392 4.472598 8.860123 9.105667 8.583238 7.902771 6.988818 6.151269 1.801653 0.000000 5.066172 6.730025 5.477544 7.281105 7.782818 5.479586 4.737547 3.213252 2.737449 4.348743 6.831219 4.010360 2.147499 9.189712 7.712019 5.056156 1.104280 5.464879 9.784247 9.717758 9.311899 8.567333 7.983946 6.803335 1.771048 1.805377 0.000000 C8H10Cl3N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4774999999999 AuxInfo=1/0/N:17,14,15,13,12,10,11,16,1,2,3,9,8,7,6,5,4/E:(2,3)(9,10,11)/CRV:4.3,5.3,6.3,7.3,12.2,13.2,14.2,17.1/rA:27ClClClO1NNN2N2N2C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s6s7s8;s4s5s6;s7s9;s8s9;s5;s5;s1s2s3s12;s13;s6;s14;s14;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4929835 0.2013261 0.1639239 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= 9045 NPrTT= 44340 LenC2= 7594 LenP2D= 23456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.45D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2038.56328777790 -2037.69319239091 0.870095386992 -2038.64090734085 -0.947714949939 -2038.81791520155 -0.177007860700 -2038.86912936650 -0.051214164949 -2038.91241065857 -0.043281292073 -2038.91536094677 -0.002950288196 -2038.91609709647 -0.000736149705 -2038.91614948553 -0.000052389062 -2038.91615457153 -0.000005085998 -2038.91624323604 -0.000088664508 -2038.91624246316 0.000000772880 -2038.91624333778 -0.000000874622 -2038.91624368778 -0.000000350003 -2038.91624375082 -0.000000063036 -2038.91624375547 -0.000000004648 -2038.91624375623 -0.000000000769 -2038.91624375634 -0.000000000110 -2038.91624375629 0.000000000050 -2038.91624376 19 2.032168533247e+03 -7.986861509103e+03 2.330825145887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754503. IVT= 158908 IEndB= 158908 NGot= 939524096 MDV= 674738674 LenX= 674738674 LenY= 674692437 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= 23005 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603889. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.25D-14 1.19D-09 XBig12= 3.89D+02 7.97D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.25D-14 1.19D-09 XBig12= 1.81D+02 2.75D+00. 81 vectors produced by pass 2 Test12= 1.25D-14 1.19D-09 XBig12= 8.69D-01 1.18D-01. 81 vectors produced by pass 3 Test12= 1.25D-14 1.19D-09 XBig12= 1.59D-03 3.28D-03. 65 vectors produced by pass 4 Test12= 1.25D-14 1.19D-09 XBig12= 5.58D-07 6.45D-05. 19 vectors produced by pass 5 Test12= 1.25D-14 1.19D-09 XBig12= 8.58D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.19D-09 XBig12= 2.68D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.586 20.129 161.805 -8.084 3.449 113.302 367.895 36.517 292.481 -21.794 16.761 214.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533S Fri May 5 15:19:53 2017 -100.71540 -100.71525 -100.71513 -18.74695 -14.06207 -14.05468 -14.03325 -14.03143 -14.02545 -10.07790 -10.04537 -10.04135 -10.01884 -10.00751 -9.95469 -9.93815 -9.90749 -9.19399 -9.19386 -9.19384 -7.02086 -7.02073 -7.02072 -7.00580 -7.00563 -7.00550 -7.00539 -7.00514 -7.00488 -0.98619 -0.96899 -0.89730 -0.87642 -0.86756 -0.84100 -0.82280 -0.75602 -0.75517 -0.70071 -0.68092 -0.67429 -0.65496 -0.60712 -0.56977 -0.54968 -0.52192 -0.50034 -0.49474 -0.45196 -0.44706 -0.44309 -0.43335 -0.41790 -0.41143 -0.39353 -0.38769 -0.38203 -0.37979 -0.37065 -0.36323 -0.36112 -0.35023 -0.33210 -0.32900 -0.30113 -0.29526 -0.29348 -0.28364 -0.27113 -0.26910 -0.25679 -0.24839 -0.23597 -0.23322 -0.22048 -0.21894 -0.11241 -0.09003 -0.08261 -0.03478 -0.03120 -0.01062 0.03943 0.05260 0.06374 0.07942 0.08427 0.09343 0.10339 0.12606 0.12732 0.12839 0.14234 0.14729 0.15708 0.16605 0.17040 0.17360 0.17868 0.19065 0.19525 0.20599 0.21532 0.22527 0.24014 0.24506 0.25650 0.25912 0.26746 0.27455 0.28285 0.29752 0.30248 0.31354 0.31561 0.32270 0.33792 0.34378 0.35849 0.37074 0.37593 0.38045 0.39604 0.40311 0.41941 0.42972 0.43315 0.45159 0.46649 0.50423 0.51258 0.52436 0.53270 0.56068 0.56355 0.57067 0.57905 0.58503 0.60486 0.62385 0.63723 0.64647 0.65856 0.66122 0.67147 0.68966 0.70494 0.72267 0.73431 0.74429 0.75936 0.76336 0.77467 0.79060 0.79398 0.80974 0.84098 0.85521 0.86440 0.86819 0.88199 0.90635 0.91642 0.95063 0.97829 1.01003 1.01563 1.02281 1.04439 1.05188 1.05917 1.07483 1.09738 1.09995 1.13199 1.13603 1.17500 1.22947 1.26354 1.29297 1.36333 1.38555 1.44047 1.47100 1.67211 5.85857 5.86046 5.88349 5.89345 5.89458 5.90539 5.90692 5.90832 5.91838 8.62172 8.69406 8.74956 22.36140 22.40169 22.41885 22.42812 22.50324 22.52481 22.55277 22.61703 31.43565 31.45932 31.47646 31.51793 31.53389 41.54135 217.50134 217.57146 217.63560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl O N N N N N C C C C C C C C H H H H H H H H H H 0.090320 0.147142 0.108177 -0.228328 -0.139744 -0.436703 0.023891 -0.084796 0.018299 0.043847 0.265137 0.293801 0.084198 -0.607707 -0.635474 -0.768723 -0.744991 0.350815 0.225165 0.233596 0.284341 0.241882 0.234298 0.255386 0.251253 0.245793 0.249127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O N N N N N C C C C C C C C 0.090320 0.147142 0.108177 -0.228328 -0.139744 -0.085888 0.023891 -0.084796 0.018299 0.043847 0.265137 0.293801 0.084198 0.135395 0.096092 -0.768723 0.001181 0.00000 -2.47596922e+00 1.46566761e+00 8.93383096e-01 2.13585954e+02 2.01285910e+01 1.61805007e+02 -8.08390330e+00 3.44868621e+00 1.13302155e+02 -6.8676 -3.8264 -0.0027 -0.0025 -0.0012 6.1238 13.1339 24.4387 47.6223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5165 24.3918 47.6192 58.4362 63.6005 86.7877 107.3466 116.4783 142.5070 144.5145 172.6372 186.3911 207.7647 216.7505 220.7290 244.6829 254.3124 289.9393 317.0463 322.3913 363.6128 381.9747 429.4239 474.6253 554.8952 588.2378 597.6526 614.5434 637.3435 662.4404 703.4232 750.9036 752.6432 763.4510 827.5626 847.3766 905.1362 950.3158 977.0050 1010.2938 1051.6189 1057.8152 1070.6054 1095.6715 1126.9777 1143.3587 1189.5293 1246.8899 1279.2412 1335.1076 1356.7945 1388.2340 1397.3167 1421.6921 1439.6529 1445.0051 1453.0033 1471.2211 1476.3428 1483.1742 1488.9774 1497.0950 1502.9144 1514.9336 1653.1035 2959.2070 2974.5297 3001.8256 3044.4018 3051.0043 3083.7666 3104.4463 3125.3634 3137.3210 3518.2405 15.9503 4.4130 3.3911 3.6667 1.2134 7.1807 3.8655 1.5467 1.2829 3.4330 6.5234 4.2961 6.3928 14.2474 5.1735 3.9280 5.9944 15.5492 5.5785 6.0877 4.1081 11.3274 3.2441 5.3714 6.0767 3.1653 4.9656 1.8965 6.9610 4.2687 6.8916 8.2562 7.8894 10.2273 8.4273 6.2897 13.5998 4.9626 2.5598 3.7176 1.6541 1.3964 2.5016 1.2268 2.2277 1.4606 7.8354 5.9114 4.3173 4.1590 3.1768 2.5896 1.5919 1.1519 1.2704 1.2894 1.0487 1.0726 1.1177 3.5588 1.0672 1.4107 2.1811 3.5394 7.7831 1.0410 1.0364 1.0379 1.0954 1.1019 1.0963 1.0982 1.0975 1.1004 1.0758 0.0015 0.0015 0.0045 0.0074 0.0029 0.0319 0.0262 0.0124 0.0154 0.0422 0.1145 0.0879 0.1626 0.3944 0.1485 0.1386 0.2284 0.7701 0.3304 0.3728 0.3200 0.9738 0.3525 0.7129 1.1024 0.6453 1.0450 0.4220 1.6660 1.1037 2.0091 2.7428 2.6331 3.5122 3.4005 2.6609 6.5647 2.6405 1.4396 2.2357 1.0778 0.9206 1.6894 0.8678 1.6670 1.1250 6.5322 5.4150 4.1626 4.3679 3.4456 2.9405 1.8312 1.3718 1.5514 1.5863 1.3045 1.3678 1.4353 4.6125 1.3941 1.8629 2.9026 4.7859 12.5315 5.3708 5.4029 5.5101 5.9817 6.0431 6.1425 6.2361 6.3164 6.3817 7.8461 0.0741 3.2398 0.7109 1.9613 0.1871 0.3065 1.2468 0.4081 0.0989 0.7381 0.4483 0.7850 0.6130 0.1622 0.0865 11.3524 0.7312 0.2370 2.1545 2.0307 18.1709 0.9123 9.5805 1.8945 13.5061 0.0923 67.7969 115.3056 25.1979 24.2864 11.8690 77.0071 60.4276 126.6136 3.5672 3.4837 20.9127 8.5377 11.0799 8.6255 7.7957 20.3580 63.7668 1.1826 302.9327 48.4614 70.2399 38.4624 1.2116 64.8186 296.9243 159.2979 74.7504 28.9799 107.4004 8.8361 17.4495 21.6267 121.4340 223.8043 22.6316 213.6711 42.2101 563.8530 435.4104 57.0478 83.1232 1.8968 38.3308 23.6923 6.0755 16.2585 1.2152 10.1823 43.1730 17 17 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.30 0.13 -0.16 -0.02 0.00 0.33 -0.26 -0.13 -0.20 0.05 0.05 -0.10 -0.01 -0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 0.05 0.01 0.01 -0.08 -0.01 0.00 0.09 0.00 0.00 0.14 0.00 0.01 -0.22 -0.06 -0.06 -0.12 0.00 0.00 0.04 0.00 0.01 0.20 0.00 0.00 0.01 0.02 0.02 -0.26 -0.04 -0.02 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