Gaussian 09 GINC-KIMIK2028 CBGUSER 000078776 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 245.61959999999988 0 1 AuxInfo=1/0/N:18,16,14,12,10,4,11,9,17,7,5,15,13,8,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30034.inp" -scrdir="/scratch/" chk=000078776.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 000078776 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 15 17 13 17 27 5 7 19 20 6 9 8 10 8 11 12 13 21 14 22 15 23 16 24 14 25 16 26 18 28 29 30 1.7229 1.2268 1.3957 1.401 1.0179 1.5145 1.5144 1.0939 1.0938 1.413 1.3838 1.4472 1.3849 1.413 1.3839 1.3848 1.396 1.0794 1.3982 1.0848 1.3959 1.0852 1.3982 1.0848 1.4057 1.0879 1.4056 1.0878 1.5081 1.0935 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 17 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 1 1 11 12 12 15 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 27 27 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 12 12 13 21 21 14 22 22 15 23 23 16 24 24 9 14 14 13 25 25 11 16 16 15 26 26 3 18 18 28 29 30 29 30 30 128.1079 115.2643 116.6278 101.7599 110.7457 110.7461 110.7409 110.75 111.6932 110.4904 128.008 121.5016 108.6284 120.5319 130.8397 110.4961 128.0102 121.4937 108.6253 130.8418 120.533 117.9588 117.0231 125.0181 118.2544 121.6409 120.1047 117.9593 120.5186 121.5221 118.26 121.6332 120.1067 119.6499 119.5471 120.803 120.9503 118.7905 120.2592 119.6266 119.562 120.8114 120.9426 118.7829 120.2745 127.4555 120.797 111.7472 109.7443 109.8207 109.8449 108.9771 109.5442 108.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 27 27 13 13 27 27 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 9 9 1 1 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7975 LenP2D= 26263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.64D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.00894 0.01085 0.01379 0.01552 0.01679 0.01714 0.01749 0.01754 0.01856 0.01959 0.02001 0.02057 0.02061 0.02089 0.02090 0.02096 0.02206 0.02206 0.02218 0.02219 0.02229 0.02230 0.04885 0.06464 0.07134 0.07448 0.08501 0.09301 0.13456 0.15688 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16101 0.16151 0.18404 0.22443 0.22545 0.23197 0.23547 0.24067 0.24199 0.24668 0.24935 0.25000 0.25112 0.25354 0.28027 0.30253 0.30278 0.32116 0.34299 0.34372 0.34399 0.34402 0.34497 0.35057 0.35080 0.35378 0.35419 0.35466 0.35786 0.37614 0.37764 0.39508 0.40863 0.42789 0.43298 0.43570 0.44158 0.44724 0.45460 0.45830 0.46113 0.47126 0.47345 0.47941 0.50037 0.56561 0.88706 RFO step: Lambda=-1.47038398D-06. 1 2 3 0.00143973 0.00000295 0.00000000 0.00000167 0.00000081 0.00000081 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 R28 R29 R30 R31 R32 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45359 2.39228 2.69249 2.64398 1.93340 2.88152 2.88019 2.09291 2.09291 2.69801 2.65036 2.78268 2.66977 2.70237 2.65524 2.67024 2.69106 2.06269 2.66071 2.06999 2.66884 2.06771 2.67229 2.06994 2.69415 2.07494 2.66670 2.06697 2.89101 2.09005 2.07734 2.08991 2.25162 2.00914 2.02242 1.79608 1.95196 1.95193 1.95451 1.95450 1.85744 1.91774 2.23942 2.12602 1.89840 2.08968 2.29510 1.91968 2.25237 2.11114 1.89289 2.29148 2.09882 2.06290 2.13954 2.08075 2.07754 2.11493 2.09072 2.05188 2.12722 2.10409 2.08222 2.11597 2.08499 2.14385 2.04120 2.09813 2.11209 2.08674 2.08435 2.07128 2.07024 2.14167 2.08064 2.10925 2.09330 2.15771 2.14233 1.98315 1.94149 1.89373 1.94527 1.89662 1.88765 1.89811 0.00030 -3.14125 3.14114 -0.00042 -0.00228 3.13852 3.14008 -0.00231 0.00002 3.14158 2.10091 -1.04072 -2.10084 1.04072 -0.00002 3.14158 -2.09915 1.04245 2.09908 -1.04251 -0.00002 3.14155 -3.14158 -0.00001 -3.14154 -0.00016 0.00001 3.14140 0.00001 -3.14158 -3.14156 0.00004 -0.00002 3.14159 3.14154 -0.00003 0.00001 -3.14159 -3.14159 0.00000 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14154 0.00001 0.00025 -3.14138 0.00005 -3.14159 -3.14156 -0.00001 3.14158 0.00000 -0.00002 3.14159 -0.00001 -3.14159 3.14159 0.00001 3.14151 -0.00004 -0.00004 3.14159 -3.14157 0.00000 0.00001 3.14158 2.05473 -0.03069 -2.12024 -1.08608 3.11169 1.02214 0.00017 -0.00026 -0.00010 -0.00022 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 -0.00003 -0.00005 -0.00014 0.00003 0.00005 -0.00014 -0.00008 -0.00003 0.00005 -0.00003 -0.00010 -0.00006 0.00008 -0.00003 -0.00019 -0.00003 -0.00007 -0.00005 -0.00010 0.00000 -0.00006 -0.00001 -0.00006 0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00010 -0.00011 0.00000 0.00008 -0.00009 0.00004 0.00006 -0.00010 -0.00002 -0.00013 0.00015 0.00001 -0.00021 0.00019 -0.00003 0.00001 0.00002 -0.00008 0.00000 0.00009 -0.00005 0.00000 0.00005 -0.00021 0.00012 0.00008 -0.00004 0.00000 0.00004 -0.00008 -0.00011 0.00019 -0.00011 0.00002 0.00009 0.00009 -0.00010 0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00010 -0.00019 -0.00015 -0.00024 -0.00007 -0.00014 -0.00013 -0.00010 -0.00010 -0.00015 -0.00007 -0.00010 -0.00017 -0.00016 0.00003 -0.00022 -0.00014 -0.00008 0.00009 -0.00013 -0.00011 -0.00017 0.00009 -0.00012 -0.00012 -0.00009 -0.00010 -0.00011 -0.00007 -0.00012 -0.00015 -0.00012 -0.00049 0.00026 0.00022 0.00014 -0.00018 -0.00018 -0.00016 -0.00016 0.00050 -0.00011 0.00017 -0.00006 0.00004 0.00006 -0.00010 -0.00012 0.00013 -0.00001 0.00005 -0.00012 0.00007 0.00005 -0.00051 0.00045 0.00000 -0.00011 0.00010 -0.00004 -0.00006 0.00011 -0.00002 -0.00011 0.00013 -0.00058 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-0.00009 0.00015 0.00000 -0.00038 -0.00003 -0.00015 -0.00009 -0.00036 0.00008 -0.00009 0.00005 0.00026 -0.00030 0.00004 -0.00027 -0.00004 -0.00003 -0.00005 -0.00004 0.00039 0.00016 0.00028 -0.00044 -0.00001 0.00038 -0.00036 0.00026 0.00018 -0.00045 -0.00014 -0.00054 0.00068 0.00004 -0.00098 0.00094 -0.00013 0.00008 0.00005 -0.00041 -0.00003 0.00044 -0.00021 0.00001 0.00021 -0.00031 0.00001 0.00030 -0.00014 -0.00003 0.00017 -0.00045 -0.00054 0.00099 -0.00059 0.00008 0.00051 0.00063 -0.00051 -0.00012 0.00038 -0.00017 0.00026 -0.00011 -0.00034 -0.00002 0.00050 0.00032 0.00001 -0.00017 0.00286 -0.00349 0.00335 -0.00299 0.00003 0.00001 -0.00020 -0.00022 0.00025 0.00024 -0.00002 -0.00001 0.00021 0.00022 -0.00024 -0.00023 -0.00003 -0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00000 0.00003 0.00001 0.00004 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00019 -0.00001 -0.00014 0.00004 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0.00278 -0.00329 0.00326 -0.00281 0.00003 0.00001 -0.00040 -0.00041 0.00044 0.00043 -0.00002 -0.00001 0.00042 0.00043 -0.00045 -0.00044 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00015 0.00000 -0.00011 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00017 0.00012 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00504 -0.00504 -0.00508 0.00097 0.00097 0.00094 3.45447 2.39198 2.69229 2.64335 1.93337 2.88145 2.88010 2.09273 2.09273 2.69808 2.65027 2.78247 2.66939 2.70240 2.65539 2.66984 2.69085 2.06254 2.66086 2.06986 2.66853 2.06745 2.67252 2.06982 2.69365 2.07482 2.66645 2.06677 2.89058 2.09001 2.07710 2.08984 2.25140 2.00911 2.02268 1.79595 1.95174 1.95172 1.95431 1.95430 1.85833 1.91779 2.23987 2.12552 1.89842 2.09012 2.29465 1.91982 2.25268 2.11069 1.89280 2.29082 2.09957 2.06299 2.13805 2.08214 2.07742 2.11490 2.09087 2.05142 2.12713 2.10464 2.08199 2.11587 2.08532 2.14296 2.04177 2.09845 2.11187 2.08674 2.08457 2.07084 2.06964 2.14271 2.08000 2.10930 2.09388 2.15816 2.14174 1.98327 1.94188 1.89376 1.94558 1.89641 1.88724 1.89797 0.00081 -3.14090 3.14117 -0.00054 0.00051 3.13522 -3.13984 -0.00513 0.00005 3.14159 2.10051 -1.04113 -2.10039 1.04115 -0.00004 3.14157 -2.09873 1.04287 2.09863 -1.04295 -0.00004 3.14151 -3.14159 -0.00003 -3.14152 -0.00018 0.00001 3.14135 0.00002 -3.14158 -3.14153 0.00006 0.00002 -3.14157 3.14157 -0.00002 0.00001 -3.14158 -3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14149 0.00001 0.00014 -3.14134 0.00000 -3.14158 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14158 0.00001 -3.14159 -3.14159 0.00000 -3.14151 0.00008 -0.00002 3.14156 3.14159 0.00000 0.00000 -3.14159 2.04969 -0.03573 -2.12531 -1.08511 3.11267 1.02308 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000065 0.005457 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034752e-06 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 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 18 18 18 15 17 13 17 27 5 7 19 20 6 9 8 10 8 11 12 13 21 14 22 15 23 16 24 14 25 16 26 18 28 29 30 1.8276 1.2659 1.4248 1.3991 1.0231 1.5248 1.5241 1.1075 1.1075 1.4277 1.4025 1.4725 1.4128 1.43 1.4051 1.413 1.424 1.0915 1.408 1.0954 1.4123 1.0942 1.4141 1.0954 1.4257 1.098 1.4112 1.0938 1.5299 1.106 1.0993 1.1059 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 17 5 5 5 7 7 19 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 1 1 11 12 12 15 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 27 27 7 19 20 19 20 20 6 9 9 8 10 10 8 11 11 7 12 12 13 21 21 14 22 22 15 23 23 16 24 24 9 14 14 13 25 25 11 16 16 15 26 26 3 18 18 28 29 30 29 30 30 129.0085 115.1154 115.876 102.9077 111.8391 111.8375 111.9852 111.9846 106.4234 109.8783 128.3095 121.8122 108.7702 119.73 131.4998 109.9894 129.0511 120.9595 108.4544 131.292 120.2536 118.1955 122.5866 119.2179 119.0343 121.1765 119.7892 117.5639 121.8808 120.5553 119.3025 121.2364 119.4611 122.8335 116.9523 120.2142 121.0138 119.5615 119.4247 118.6754 118.6161 122.7085 119.212 120.851 119.937 123.6277 122.7462 113.6261 111.2391 108.503 111.4557 108.6685 108.1542 108.7539 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 27 27 13 13 27 27 7 7 19 19 20 20 5 5 19 19 20 20 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 3 3 9 9 1 1 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 21 13 21 7 12 7 12 14 22 14 22 6 12 6 12 15 23 15 23 16 24 16 24 3 14 3 14 13 25 13 25 1 16 1 16 15 26 15 26 10 25 10 25 12 26 12 26 28 29 30 28 29 0.0174 -179.9805 179.974 -0.0239 -0.1305 179.8239 -180.0868 -0.1324 0.0014 179.9992 120.3733 -59.6288 -120.369 59.6289 -0.0011 179.9992 -120.2725 59.7278 120.2682 -59.7316 -0.0012 179.9976 -179.9992 -0.0005 -179.997 -0.009 0.0006 179.9887 0.0005 -179.9991 -179.9981 0.0024 -0.0012 -180.0004 179.9972 -0.002 0.0004 -180.0 -179.9998 -0.0002 179.9995 -0.0001 -0.0002 -179.9998 180.0002 -0.0002 0.0007 180.0003 180.0029 0.0008 0.0145 -179.9876 0.0027 -179.9998 -179.9981 -0.0006 -180.0008 0.0002 -0.0012 179.9998 -0.0007 -179.9996 -180.0004 0.0007 -180.0045 -0.0021 -0.0025 180.0 180.0013 0.0002 0.0003 -180.0008 117.7273 -1.7583 -121.4807 -62.2275 178.2868 -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|-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 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,16,14,12,10,4,11,9,17,7,5,15,13,8,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.294787 0.000000 9.932799 2.357606 0.000000 5.306284 4.995781 5.014965 0.000000 6.315204 4.180466 3.662170 1.514473 0.000000 5.923072 5.279571 4.172251 2.405932 1.413033 0.000000 3.973382 6.367946 5.999793 1.514355 2.349843 2.323191 0.000000 4.499351 6.487281 5.596227 2.405914 2.323239 1.447190 1.413030 0.000000 7.684623 2.855950 2.413376 2.605653 1.383781 2.440270 3.711668 3.641458 0.000000 7.038229 5.380556 3.706358 3.718210 2.429565 1.384873 3.682332 2.575553 2.839660 0.000000 2.700874 7.597787 7.371873 2.605660 3.711789 3.641474 1.383884 2.440263 5.047969 4.950973 0.000000 4.015734 7.806852 6.712415 3.718131 3.682341 2.575537 2.429540 1.384832 4.950940 3.258463 2.839548 0.000000 8.569962 3.010947 1.395662 3.835772 2.382233 2.776763 4.671875 4.202095 1.396002 2.439794 6.053586 5.324407 0.000000 8.290213 4.399236 2.420499 4.264992 2.764649 2.388747 4.659751 3.790964 2.436104 1.398202 6.013326 4.633093 1.405698 0.000000 1.722864 8.749870 8.246995 3.835696 4.671892 4.202016 2.382273 2.776678 6.053496 5.324324 1.395939 2.439634 6.873383 6.567405 0.000000 2.708030 8.840327 7.963166 4.265004 4.659870 3.791030 2.764766 2.388813 6.013370 4.633150 2.436052 1.398238 6.567555 5.987731 1.405585 0.000000 10.633254 1.226832 1.400963 5.443430 4.334603 5.167469 6.660050 6.515292 2.952941 4.949793 7.977787 7.743003 2.514744 3.758944 9.006122 8.903942 0.000000 12.114447 2.382028 2.408876 6.949634 5.802207 6.524636 8.141974 7.916082 4.430393 6.112524 9.471910 9.088710 3.768694 4.793326 10.470729 10.301114 1.508098 0.000000 5.570495 5.001505 5.301247 1.093861 2.159579 3.130985 2.159415 3.130952 2.963283 4.373334 2.963143 4.373197 4.242838 4.807983 4.242685 4.807969 5.572266 7.062605 0.000000 5.571181 5.002799 5.301838 1.093834 2.159564 3.131019 2.159509 3.131006 2.963250 4.373455 2.963366 4.373411 4.242914 4.808155 4.242893 4.808146 5.572833 7.063545 1.810400 0.000000 8.109691 2.185510 2.725773 2.816343 2.106512 3.393926 4.187974 4.425811 1.079446 3.916989 5.414006 5.788825 2.200786 3.443223 6.570170 6.726211 2.715818 4.216216 2.939057 2.938961 0.000000 7.098161 6.410425 4.575941 4.566497 3.423599 2.161232 4.224111 2.905397 3.924390 1.084816 5.343428 3.109078 3.420603 2.157171 5.441233 4.500417 5.890781 6.947167 5.236780 5.236985 5.001792 0.000000 2.872637 7.781347 7.872128 2.879118 4.245785 4.470120 2.148964 3.424058 5.475529 5.830664 1.085195 3.924681 6.628014 6.775878 2.170327 3.427310 8.312946 9.820742 3.001563 3.001980 5.640899 6.321503 0.000000 4.865233 8.165471 6.780814 4.566361 4.224006 2.905266 3.423522 2.161115 5.343306 3.108930 3.924277 1.084814 5.441210 4.500245 3.420472 2.157223 7.940203 9.188825 5.236641 5.236846 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3.341117 2.864823 0.000000 8.768790 2.997499 1.424806 3.890278 2.425340 2.828264 4.750683 4.278886 1.424050 2.466486 6.153967 5.429148 0.000000 8.479709 4.398082 2.429823 4.313877 2.804166 2.430884 4.732847 3.857895 2.470602 1.407986 6.105765 4.725924 1.425685 0.000000 1.827560 8.920243 8.383058 3.878854 4.728887 4.245863 2.409429 2.794383 6.129205 5.396803 1.412287 2.436983 6.970534 6.652156 0.000000 2.793146 9.019546 8.116207 4.333740 4.747187 3.865300 2.825616 2.439728 6.119805 4.733285 2.477854 1.414114 6.693429 6.099191 1.411155 0.000000 10.936242 1.265938 1.399134 5.625443 4.475511 5.283493 6.842738 6.668881 3.079533 5.001628 8.190676 7.911824 2.548961 3.777913 9.204090 9.108432 0.000000 12.433793 2.457288 2.452284 7.152394 5.964105 6.659456 8.343100 8.085738 4.581695 6.181661 9.703124 9.270349 3.841437 4.838073 10.683534 10.517422 1.529857 0.000000 5.714471 5.145141 5.430922 1.107520 2.192756 3.181658 2.193955 3.185192 2.999843 4.445538 3.015025 4.453120 4.313346 4.886296 4.310351 4.909232 5.764516 7.278131 0.000000 5.714486 5.144599 5.430893 1.107521 2.192738 3.181616 2.193947 3.185158 2.999820 4.445476 3.015036 4.453088 4.313294 4.886219 4.310346 4.909210 5.764627 7.279240 1.773924 0.000000 8.374669 2.192354 2.740324 2.948660 2.192593 3.474691 4.328866 4.549081 1.091531 3.959142 5.584833 5.937115 2.176433 3.453217 6.738158 6.910532 2.781547 4.303347 3.063284 3.063179 0.000000 7.275355 6.440894 4.600779 4.607532 3.458892 2.190456 4.289618 2.960203 3.963200 1.095394 5.425487 3.189969 3.455223 2.171353 5.513323 4.596609 5.933762 7.000575 5.319368 5.319304 5.054362 0.000000 2.921291 8.008959 8.058054 2.954197 4.332203 4.543941 2.189872 3.469423 5.580588 5.932511 1.094187 3.958825 6.757542 6.894527 2.182423 3.463254 8.573492 10.102197 3.074864 3.074895 5.850875 6.421940 0.000000 4.966426 8.291262 6.895231 4.611050 4.288219 2.957650 3.466302 2.191289 5.428968 3.189484 3.960136 1.095367 5.544583 4.590745 3.428385 2.173296 8.088246 9.347457 5.324184 5.324146 6.424996 2.686077 5.054059 0.000000 9.385711 4.892888 2.629683 5.410826 3.902118 3.426754 5.768581 4.783482 3.460430 2.171060 7.118293 5.474641 2.185481 1.098012 7.564022 6.881158 4.025049 4.774895 5.968352 5.968270 4.351613 2.493905 7.946179 5.150182 0.000000 2.907380 10.045772 9.024236 5.426991 5.783645 4.796208 3.919104 3.438750 7.134902 5.492018 3.458699 2.186884 7.611530 6.891361 2.174467 1.093792 10.075651 11.451287 5.986622 5.986601 7.962626 5.169580 4.351174 2.513797 7.578007 0.000000 10.781933 3.222558 1.023110 5.954372 4.502423 4.739167 6.810385 6.211640 3.380821 3.934848 8.215413 7.215573 2.077083 2.528817 8.966964 8.557576 2.062471 2.505386 6.306223 6.306297 3.744765 4.612776 8.834624 7.119361 2.276852 9.395122 0.000000 12.777420 3.171363 2.771409 7.596112 6.349287 6.926988 8.715623 8.366975 5.014582 6.333030 10.087063 9.491121 4.141881 4.969272 11.009782 10.770256 2.188524 1.106009 7.654303 7.864218 4.848290 7.072871 10.534695 9.497346 4.768189 11.669374 2.582246 0.000000 13.011175 2.563789 3.369293 7.626456 6.583258 7.431904 8.923137 8.812314 5.180772 7.093041 10.240103 10.060078 4.673481 5.796718 11.307116 11.252009 2.148557 1.099280 7.662510 7.656363 4.688425 7.968014 10.538467 10.217745 5.823851 12.223666 3.573935 1.791653 0.000000 12.774339 3.193388 2.748079 7.600287 6.345173 6.911860 8.713114 8.354750 5.012617 6.306385 10.086894 9.473939 4.123897 4.938398 11.004003 10.756935 2.191184 1.105931 7.867996 7.668851 4.858506 7.040391 10.540337 9.473649 4.725617 11.653151 2.537443 1.791245 1.792547 0.000000 1.4595497 0.1365875 0.1250972 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 7910 LenP2D= 25956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1167.48259700391 -1167.46927007793 0.013326925982 -1167.71055851341 -0.241288435487 -1167.70525590384 0.005302609572 -1167.82116866668 -0.115912762842 -1167.83572078113 -0.014552114448 -1167.83693128255 -0.001210501420 -1167.83711066319 -0.000179380640 -1167.83712384067 -0.000013177478 -1167.83712473140 -0.000000890732 -1167.83709946654 0.000025264858 -1167.83709969033 -0.000000223788 -1167.83709961580 0.000000074535 -1167.83709977560 -0.000000159803 -1167.83709978475 -0.000000009147 -1167.83709978503 -0.000000000285 -1167.83709978506 -0.000000000032 -1167.83709978507 -0.000000000005 -1167.83709979 18 1.164199519060e+03 -5.275788075180e+03 1.676306266759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30326978e+00 -1.36786278e+00 1.34065054e-03 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.043836278 0.015103957 0.000014213 -0.025431014 0.047051665 -0.000023699 0.010182518 -0.000090770 -0.000143135 -0.001749235 -0.012913406 0.000019867 -0.003182366 0.001608311 -0.000038637 -0.006723907 0.006194461 0.000002943 0.006147434 0.006167685 -0.000029175 0.006455996 0.003640672 0.000022870 -0.017532469 0.016742702 -0.000034535 0.007284244 -0.010598969 -0.000000208 0.000061212 0.009709860 -0.000005806 -0.007473334 -0.007419530 -0.000046441 0.005185570 0.003556601 0.000181121 0.001297124 -0.010548199 -0.000012413 0.026709306 -0.017781081 0.000018187 -0.010154908 -0.007244739 0.000031347 0.021536424 -0.041259863 0.000086924 0.006123341 -0.001487993 -0.000441901 0.001629949 0.009550393 0.002471610 0.001620894 0.009555190 -0.002493300 0.012217834 0.002720817 0.000014763 -0.002812112 -0.006388241 -0.000002579 -0.003211912 0.006187426 -0.000004476 0.000410420 -0.006904760 0.000008078 0.005407040 -0.004558750 0.000002174 -0.005770288 -0.000966674 -0.000003265 0.004560223 -0.001821996 -0.000045374 0.005010941 -0.005188611 0.005142271 0.001050030 0.002956773 0.000069084 0.004987324 -0.005572930 -0.004760510 0.047051665 0.010949514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1167.85362162172 -1167.85370935275 -0.000087731024 -1167.85370349231 0.000005860435 -1167.85371160166 -0.000008109347 -1167.85374980492 -0.000038203256 -1167.85374943799 0.000000366922 -1167.85375003557 -0.000000597577 -1167.85375010930 -0.000000073726 -1167.85375014734 -0.000000038042 -1167.85375014757 -0.000000000231 -1167.85375014765 -0.000000000078 -1167.85375014766 -0.000000000013 -1167.85375015 12 1.163024109755e+03 -5.230020435739e+03 1.654099571995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V V V V V V -100.699326 -18.745888 -14.051663 -10.016430 -9.965723 -9.962860 -9.924229 -9.920138 -9.919725 -9.919641 -9.919317 -9.918379 -9.918046 -9.916827 -9.915743 -9.915369 -9.912602 -9.905187 -9.178367 -7.004054 -6.990434 -6.990106 -0.958827 -0.871600 -0.819880 -0.795065 -0.761861 -0.728758 -0.705519 -0.686227 -0.681100 -0.643887 -0.636563 -0.590779 -0.556361 -0.551295 -0.526601 -0.519974 -0.482480 -0.471621 -0.440714 -0.433859 -0.419815 -0.415623 -0.406710 -0.405127 -0.396363 -0.391304 -0.377553 -0.373360 -0.366326 -0.359151 -0.353370 -0.344218 -0.338283 -0.328777 -0.323185 -0.308515 -0.303189 -0.296182 -0.271152 -0.265588 -0.236790 -0.230279 -0.227996 -0.211354 -0.187328 -0.071650 -0.054136 -0.038507 -0.033984 -0.012355 0.005548 0.037933 0.071716 0.078649 0.090771 0.095165 0.105109 0.114073 0.123867 0.124980 0.129094 0.135572 0.148820 0.158474 0.167959 0.169279 0.171506 0.177393 0.193479 0.201128 0.207359 0.215013 0.218095 0.231100 0.243142 0.246457 0.252488 0.259127 0.266722 0.271006 0.273735 0.283443 0.290148 0.299341 0.303350 0.305864 0.318480 0.324714 0.325354 0.336183 0.346889 0.350155 0.351828 0.365967 0.372386 0.376521 0.377713 0.381502 0.393004 0.397208 0.400544 0.404399 0.411308 0.418160 0.427279 0.439589 0.443711 0.451774 0.468160 0.491599 0.493948 0.508056 0.512079 0.518485 0.525534 0.534362 0.535621 0.544801 0.574244 0.596050 0.596428 0.605283 0.626235 0.641837 0.649358 0.670238 0.677674 0.696969 0.722221 0.731027 0.736304 0.762796 0.769371 0.789517 0.795528 0.821495 0.822833 0.845435 0.880717 0.910612 0.921192 0.938877 0.951016 0.958258 0.965622 0.982466 1.000503 1.005000 1.015300 1.041969 1.073241 1.095557 1.120086 1.135969 1.141389 1.163308 1.182736 1.197302 1.217732 1.220186 1.241336 1.304385 1.380369 1.392521 1.425219 1.438368 1.476314 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97458 1.01033 1.08720 0.92817 1.78414 1.80100 1.80245 0.22878 0.22746 0.22795 0.68609 0.90087 0.91280 0.61360 0.93012 0.98470 1.13252 0.85920 0.97330 0.86415 1.30661 1.05600 1.01495 0.42498 0.23947 0.38817 1.15915 0.83111 0.82410 0.74942 0.96929 0.98461 1.16393 0.13393 0.14802 0.48673 1.17420 0.81413 0.72033 0.69459 0.85568 0.91307 0.93432 0.18511 0.15659 0.24707 1.17439 0.81370 0.75258 0.44907 0.92937 0.89586 0.75709 -0.13720 -0.16809 0.21771 1.17432 0.81374 0.75119 0.46259 0.90465 0.92336 0.79100 -0.06744 -0.16900 0.22147 1.17439 0.81375 0.75434 0.43023 0.91287 0.90658 0.76172 -0.08586 -0.16243 0.21247 1.17434 0.81374 0.75328 0.45515 0.91502 0.91690 0.77972 -0.06843 -0.16156 0.22135 1.17429 0.81393 0.74242 0.61838 0.92390 0.94361 0.77575 0.11727 0.22939 0.23158 1.17435 0.81403 0.74862 0.54846 0.91621 0.93871 0.76556 0.09550 0.14245 0.24081 1.17433 0.81399 0.74598 0.57097 0.90827 0.94264 0.78333 0.02694 0.20650 0.22992 1.17436 0.81404 0.74948 0.54956 0.90902 0.94206 0.76745 0.04879 0.18730 0.24523 1.17439 0.81408 0.76527 0.30432 0.80564 0.95430 0.80734 -0.10516 -0.24315 0.20130 1.17433 0.81410 0.74498 0.56285 0.92416 0.90521 0.79791 0.17777 0.11268 0.27009 1.17451 0.81397 0.75082 0.63887 0.76365 0.93170 0.83246 -0.03547 -0.02336 0.25479 1.17438 0.81409 0.75251 0.52122 0.93594 0.90469 0.77494 0.10197 0.00860 0.23590 1.17458 0.81419 0.79352 0.24795 0.89973 0.83795 0.73014 0.06481 0.06060 0.16442 1.17419 0.81430 0.72470 0.72647 0.86757 0.94658 0.92488 0.15602 0.26310 0.20196 0.50444 0.24346 0.50444 0.24345 0.50461 0.17387 0.51601 0.24426 0.51188 0.22073 0.51534 0.24194 0.51552 0.26564 0.51178 0.23478 0.49808 0.19141 0.50488 0.25680 0.50480 0.22523 0.50524 0.25902 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 28 29 30 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.068109 -0.259340 -0.450301 -0.695109 0.315533 0.194109 0.281942 0.200492 -0.570526 -0.384703 -0.402872 -0.387271 0.521681 -0.484075 -0.101941 -0.224244 0.212110 -0.799762 0.252096 0.252110 0.321525 0.239726 0.267391 0.242722 0.218841 0.253435 0.310511 0.238325 0.269969 0.235736 0.00000 1.46644913e+00 -1.47447136e+00 4.39038960e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7273 -3.7477 0.0112 5.2857 -108.4271 -102.9379 -115.8584 -12.3818 0.0631 0.0093 0.6473 6.1366 -6.7839 -12.3818 0.0631 0.0093 333.1985 -43.1070 0.1267 6.3229 -108.0550 0.3165 44.0801 -0.5627 -0.0451 0.0487 -9071.7649 -966.6957 -137.1336 11.6392 2.1471 53.7130 0.0674 1.1512 0.0283 -1729.2568 -1620.1545 -206.7027 -0.0017 -0.2687 40.6098 0 -1167.8537501 7.572E-9 1.339E-4 0.4812801,4.5623858,-5.0436659,-9.2055517,0.0468984,0.0069024 C01 [X(C15H12Cl1N1O1)] 1.4664491 -1.4744714 0.0043904 @ -0.000167812 0.000040188 -0.000000411 0.000152691 -0.000217794 0.000089928 0.000110006 0.000230396 0.000016942 0.000008685 0.000184473 -0.000001270 -0.000033397 0.000247249 -0.000001549 0.000139841 -0.000149906 0.000001010 0.000174020 0.000050884 0.000000064 -0.000237645 -0.000051063 0.000001109 0.000368186 -0.000196276 -0.000002655 -0.000205174 0.000036464 -0.000003225 -0.000299025 0.000092398 -0.000000263 0.000249240 -0.000053605 -0.000001218 -0.000185780 -0.000277995 0.000017361 0.000182092 0.000156558 0.000002916 0.000550144 -0.000148334 0.000000507 -0.000335607 0.000051209 0.000001493 -0.000261026 0.000057826 -0.000186278 -0.000130789 0.000123472 0.000048288 -0.000015531 -0.000094558 0.000006303 -0.000015507 -0.000094263 -0.000006071 -0.000190556 0.000061694 0.000000168 0.000010830 0.000028004 -0.000000613 0.000053429 -0.000056991 0.000000184 0.000020352 0.000026751 -0.000000172 -0.000028623 0.000016876 0.000000569 0.000061190 -0.000005699 -0.000000468 -0.000015852 -0.000004776 0.000004562 0.000042194 0.000005511 -0.000013818 -0.000026290 -0.000046876 -0.000005874 0.000025712 -0.000011817 0.000032481 245.61959999999988 AuxInfo=1/0/N:18,16,14,12,10,4,11,9,17,7,5,15,13,8,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000078776 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:18,16,14,12,10,4,11,9,17,7,5,15,13,8,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29338.inp" -scrdir="/scratch/" chk=000078776-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 000078776 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000549 0.000140 0.056260 0.012466 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.164217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.0429946883 212 492 212 67 67 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 30 30 30 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 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,16,14,12,10,4,11,9,17,7,5,15,13,8,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.567014 0.000000 10.172464 2.349885 0.000000 5.439697 5.137522 5.129191 0.000000 6.470073 4.273276 3.754479 1.524835 0.000000 6.070981 5.359346 4.250996 2.417442 1.427728 0.000000 4.093550 6.512941 6.123980 1.524130 2.384615 2.355100 0.000000 4.621887 6.607609 5.703669 2.420354 2.357905 1.472528 1.430033 0.000000 7.857085 2.914864 2.501646 2.635077 1.402510 2.473160 3.763880 3.696182 0.000000 7.216177 5.409858 3.735928 3.753070 2.456611 1.412780 3.744008 2.630827 2.867873 0.000000 2.794913 7.776822 7.519690 2.644931 3.769053 3.691615 1.405093 2.467105 5.122708 5.031029 0.000000 4.113110 7.948455 6.838814 3.758889 3.745612 2.628900 2.465316 1.413028 5.035055 3.341117 2.864822 0.000000 8.768790 2.997499 1.424806 3.890279 2.425341 2.828264 4.750684 4.278886 1.424051 2.466486 6.153967 5.429148 0.000000 8.479709 4.398082 2.429824 4.313877 2.804166 2.430884 4.732847 3.857894 2.470602 1.407986 6.105764 4.725923 1.425685 0.000000 1.827561 8.920243 8.383058 3.878854 4.728887 4.245863 2.409429 2.794384 6.129205 5.396803 1.412287 2.436982 6.970534 6.652155 0.000000 2.793146 9.019546 8.116208 4.333740 4.747187 3.865300 2.825616 2.439728 6.119805 4.733285 2.477854 1.414114 6.693429 6.099191 1.411154 0.000000 10.936242 1.265938 1.399134 5.625443 4.475511 5.283493 6.842739 6.668880 3.079534 5.001628 8.190676 7.911824 2.548961 3.777913 9.204090 9.108432 0.000000 12.433793 2.457288 2.452284 7.152394 5.964105 6.659457 8.343100 8.085737 4.581696 6.181661 9.703123 9.270348 3.841437 4.838073 10.683534 10.517422 1.529857 0.000000 5.714471 5.145141 5.430922 1.107520 2.192756 3.181658 2.193955 3.185192 2.999842 4.445538 3.015025 4.453120 4.313346 4.886295 4.310351 4.909233 5.764515 7.278131 0.000000 5.714485 5.144600 5.430894 1.107520 2.192738 3.181616 2.193947 3.185158 2.999820 4.445475 3.015035 4.453087 4.313295 4.886219 4.310346 4.909209 5.764628 7.279241 1.773924 0.000000 8.374669 2.192354 2.740324 2.948660 2.192592 3.474691 4.328866 4.549081 1.091531 3.959142 5.584833 5.937115 2.176433 3.453216 6.738158 6.910532 2.781547 4.303347 3.063284 3.063180 0.000000 7.275356 6.440895 4.600779 4.607533 3.458893 2.190457 4.289619 2.960203 3.963200 1.095394 5.425487 3.189970 3.455223 2.171353 5.513323 4.596610 5.933761 7.000574 5.319369 5.319304 5.054363 0.000000 2.921291 8.008959 8.058055 2.954197 4.332203 4.543941 2.189872 3.469424 5.580588 5.932511 1.094187 3.958825 6.757542 6.894527 2.182424 3.463254 8.573493 10.102198 3.074864 3.074895 5.850876 6.421941 0.000000 4.966426 8.291262 6.895231 4.611050 4.288219 2.957649 3.466302 2.191289 5.428968 3.189484 3.960135 1.095367 5.544583 4.590745 3.428384 2.173297 8.088246 9.347457 5.324184 5.324146 6.424996 2.686077 5.054059 0.000000 9.385711 4.892889 2.629683 5.410826 3.902118 3.426754 5.768581 4.783482 3.460430 2.171060 7.118293 5.474640 2.185480 1.098013 7.564021 6.881158 4.025049 4.774895 5.968352 5.968270 4.351613 2.493904 7.946179 5.150181 0.000000 2.907380 10.045771 9.024237 5.426991 5.783645 4.796208 3.919104 3.438750 7.134902 5.492017 3.458699 2.186884 7.611530 6.891361 2.174467 1.093792 10.075651 11.451287 5.986622 5.986601 7.962626 5.169580 4.351175 2.513797 7.578006 0.000000 10.781933 3.222559 1.023110 5.954373 4.502423 4.739168 6.810386 6.211640 3.380822 3.934849 8.215413 7.215573 2.077083 2.528817 8.966964 8.557576 2.062471 2.505386 6.306223 6.306297 3.744765 4.612776 8.834625 7.119361 2.276852 9.395122 0.000000 12.777420 3.171363 2.771409 7.596113 6.349287 6.926988 8.715624 8.366974 5.014582 6.333030 10.087063 9.491121 4.141880 4.969272 11.009782 10.770257 2.188524 1.106009 7.654303 7.864218 4.848290 7.072871 10.534695 9.497345 4.768190 11.669373 2.582245 0.000000 13.011175 2.563789 3.369292 7.626456 6.583258 7.431904 8.923136 8.812314 5.180772 7.093041 10.240103 10.060078 4.673480 5.796718 11.307116 11.252009 2.148557 1.099280 7.662509 7.656363 4.688425 7.968013 10.538466 10.217744 5.823851 12.223665 3.573934 1.791653 0.000000 12.774339 3.193388 2.748078 7.600287 6.345173 6.911861 8.713115 8.354749 5.012618 6.306385 10.086893 9.473939 4.123897 4.938399 11.004003 10.756935 2.191184 1.105930 7.867996 7.668851 4.858506 7.040391 10.540337 9.473649 4.725617 11.653151 2.537442 1.791245 1.792546 0.000000 C15H12ClNO 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 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,16,14,12,10,4,11,9,17,7,5,15,13,8,6,1,3,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:30ClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s1s11;s12s15;s2s3;s17;s4;s4;s9;s10;s11;s12;s14;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4595497 0.1365875 0.1250972 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= 9316 NPrTT= 47384 LenC2= 7910 LenP2D= 25956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1167.52693838298 -1167.45842134634 0.068517036643 -1167.72148005711 -0.263058710773 -1167.72983717432 -0.008357117207 -1167.84544085159 -0.115603677273 -1167.85212408629 -0.006683234697 -1167.85354108697 -0.001417000679 -1167.85370131303 -0.000160226060 -1167.85371337669 -0.000012063661 -1167.85377130025 -0.000057923554 -1167.85377012583 0.000001174418 -1167.85377181508 -0.000001689253 -1167.85377179758 0.000000017504 -1167.85377187114 -0.000000073565 -1167.85377187549 -0.000000004352 -1167.85377187573 -0.000000000237 -1167.85377187576 -0.000000000029 -1167.85377187576 -0.000000000004 -1167.85377188 18 1.163023977186e+03 -5.230020134686e+03 1.654099390936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735088. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 8.82D+02 2.51D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.33D+02 2.44D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 8.70D-01 1.42D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.05D-03 4.79D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.42D-07 2.72D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.45D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.75D-15 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 453 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.617 -2.104 177.204 -0.023 0.030 77.196 595.145 -0.489 405.478 0.005 0.111 119.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1858.800S 2017-06-11T09:59:34.000+02:00 -100.69933 -18.74590 -14.05166 -10.01643 -9.96573 -9.96286 -9.92423 -9.92014 -9.91973 -9.91964 -9.91932 -9.91838 -9.91805 -9.91683 -9.91574 -9.91537 -9.91260 -9.90519 -9.17837 -7.00406 -6.99044 -6.99011 -0.95883 -0.87160 -0.81988 -0.79507 -0.76186 -0.72876 -0.70552 -0.68623 -0.68110 -0.64389 -0.63656 -0.59078 -0.55636 -0.55130 -0.52660 -0.51998 -0.48248 -0.47162 -0.44072 -0.43386 -0.41982 -0.41562 -0.40671 -0.40513 -0.39636 -0.39131 -0.37755 -0.37336 -0.36633 -0.35915 -0.35337 -0.34422 -0.33828 -0.32878 -0.32319 -0.30852 -0.30319 -0.29618 -0.27115 -0.26559 -0.23679 -0.23028 -0.22800 -0.21136 -0.18733 -0.07165 -0.05414 -0.03851 -0.03398 -0.01236 0.00555 0.03793 0.07171 0.07865 0.09077 0.09516 0.10511 0.11407 0.12387 0.12498 0.12909 0.13557 0.14882 0.15847 0.16796 0.16928 0.17150 0.17739 0.19347 0.20112 0.20735 0.21501 0.21809 0.23110 0.24314 0.24645 0.25248 0.25913 0.26672 0.27099 0.27371 0.28343 0.29014 0.29934 0.30334 0.30586 0.31848 0.32471 0.32536 0.33618 0.34687 0.35016 0.35183 0.36598 0.37239 0.37653 0.37771 0.38150 0.39300 0.39721 0.40053 0.40440 0.41131 0.41814 0.42727 0.43959 0.44371 0.45178 0.46814 0.49159 0.49394 0.50806 0.51209 0.51850 0.52553 0.53436 0.53562 0.54480 0.57424 0.59605 0.59643 0.60528 0.62624 0.64184 0.64936 0.67023 0.67768 0.69696 0.72223 0.73103 0.73630 0.76279 0.76939 0.78951 0.79553 0.82149 0.82284 0.84543 0.88071 0.91061 0.92119 0.93888 0.95101 0.95826 0.96561 0.98245 1.00050 1.00499 1.01529 1.04197 1.07324 1.09556 1.12010 1.13596 1.14137 1.16330 1.18274 1.19730 1.21773 1.22018 1.24133 1.30438 1.38037 1.39251 1.42522 1.43837 1.47631 1.67592 5.87916 5.91155 5.91388 8.81949 22.25975 22.40264 22.43472 22.51837 22.57004 22.58567 22.60255 22.61768 22.64091 22.67160 22.70777 22.72737 22.74572 22.78696 22.81582 31.48488 41.53619 217.72296 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 28 29 30 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.068116 -0.259320 -0.450291 -0.695089 0.315526 0.194032 0.281857 0.200547 -0.570518 -0.384686 -0.402860 -0.387237 0.521704 -0.484127 -0.101940 -0.224240 0.212093 -0.799758 0.252096 0.252110 0.321551 0.239730 0.267395 0.242725 0.218846 0.253440 0.310510 0.238321 0.269967 0.235732 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 18 Cl O N C C C C C C C C C C C C C C C -0.068116 -0.259320 -0.139781 -0.190883 0.315526 0.194032 0.281857 0.200547 -0.248967 -0.144956 -0.135464 -0.144512 0.521704 -0.265281 -0.101940 0.029200 0.212093 -0.055738 0.00000 -1.50904337e+00 1.43087190e+00 4.38930202e-03 3.55617074e+02 -2.10407951e+00 1.77203629e+02 -2.25661564e-02 2.98103864e-02 7.71962162e+01 -73.9238 -0.0004 0.0016 0.0019 1.9755 7.5985 11.6133 37.2447 59.7123 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 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|A|A|A|A|A|A|A|A|A -73.9165 37.2352 59.7109 81.3053 90.5516 136.7329 167.4621 173.8198 228.4265 238.5214 263.3759 279.9071 350.4376 364.0781 378.9527 423.6697 440.3489 477.9687 507.4164 518.4086 555.4462 570.8142 572.1565 602.2515 642.8381 647.7709 671.2276 704.2220 736.3307 757.6791 770.1842 818.4725 831.5210 852.9591 870.5111 920.5662 921.9586 933.4954 944.1183 950.7918 975.2782 988.2413 1000.9287 1030.6225 1062.1091 1109.1019 1133.7504 1134.4876 1150.7542 1181.2542 1201.8425 1220.1744 1233.8894 1266.9914 1285.3101 1307.5731 1368.0435 1374.7247 1376.4949 1417.9016 1425.0822 1440.4545 1453.2971 1455.3840 1468.7989 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