Gaussian 09 GINC-KIMIK2032 CBGUSER 000272000 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 119.5279 0 1 AuxInfo=1/0/N:8,7,5,3,2,4,6,1/CRV:1.2,2.2/rA:19ClCCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19228.inp" -scrdir="/scratch/" chk=000272000.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 6 3 4 9 10 5 11 12 6 13 14 7 15 16 17 18 8 19 1.7976 1.5331 1.5348 1.1078 1.1078 1.5396 1.1082 1.1082 1.5221 1.1099 1.1099 1.442 1.115 1.115 1.1054 1.1054 1.2051 1.0317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 1 1 1 4 4 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 111.0248 109.9104 109.9062 109.955 109.9552 105.9656 111.2129 110.2681 110.2642 109.6315 109.6314 105.6837 110.9531 110.2022 110.2025 110.0433 110.0423 105.2498 111.4783 110.0612 110.0607 109.7466 109.7473 105.5792 108.6637 107.1902 107.191 112.426 112.4269 108.6799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 5 7 5 7 7 8 7 8 8 19 8 19 11 12 11 12 -1 -1 -2 -2 180.1465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0945 179.9201 180.0713 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 18 179.9403 58.1033 -58.2255 58.0642 -63.7728 179.8985 -58.1863 179.9767 63.6479 179.9932 -57.8687 57.8562 -58.1567 63.9814 179.7062 58.1484 -179.7135 -63.9887 -179.9995 -57.9795 57.9801 -57.793 64.227 -179.8134 57.799 179.8189 -64.2215 179.98 -61.5387 61.4972 57.7494 176.2307 -60.7334 -57.7897 60.6916 -176.2724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13403 LenC2= 2563 LenP2D= 8898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00306 0.00328 0.00474 0.01504 0.03393 0.03534 0.03542 0.03684 0.04053 0.04689 0.04836 0.04847 0.05179 0.05662 0.05901 0.06747 0.08151 0.08181 0.08222 0.08304 0.12042 0.12100 0.12126 0.14462 0.16000 0.16018 0.16118 0.18761 0.21447 0.21898 0.22038 0.22520 0.24463 0.28609 0.29043 0.30072 0.31064 0.32036 0.32100 0.32612 0.32656 0.32784 0.32795 0.32837 0.32989 0.33088 0.33580 0.38405 0.42372 1.01688 RFO step: Lambda=-7.89210855D-08. 1 2 0.00038092 0.00000008 0.00000006 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58196 2.91996 2.92860 2.09740 2.09749 2.93784 2.09159 2.09154 2.88883 2.09099 2.09092 2.78555 2.09494 2.09501 2.08088 2.08086 2.33126 2.03030 1.95597 1.90883 1.90891 1.91396 1.91427 1.85939 1.95414 1.91860 1.91872 1.90379 1.90391 1.86230 1.94293 1.91602 1.91614 1.91011 1.91016 1.86691 1.97551 1.90718 1.90738 1.90628 1.90636 1.85741 1.93223 1.83364 1.83358 1.96525 1.96534 1.92476 3.13430 3.14319 3.14530 3.14222 3.14151 1.02256 -1.02249 1.01523 -1.10373 3.13441 -1.01494 -3.13389 1.10425 3.14051 -1.02496 1.02264 -1.01933 1.09839 -3.13720 1.01684 3.13456 -1.10103 -3.14002 -1.01156 1.01445 -1.01256 1.11591 -3.14127 1.01546 -3.13926 -1.11325 3.13903 -1.09733 1.09223 1.01787 3.06469 -1.02893 -1.02280 1.02403 -3.06960 0.00006 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00017 0.00010 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00013 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00005 -0.00003 -0.00023 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00035 -0.00010 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00017 0.00005 0.00005 -0.00009 0.00003 0.00003 0.00004 0.00004 0.00017 0.00025 -0.00016 0.00004 0.00004 0.00006 0.00006 -0.00004 0.00009 -0.00001 -0.00002 0.00001 0.00000 -0.00008 0.00011 0.00000 0.00002 -0.00003 -0.00003 -0.00008 0.00004 -0.00002 -0.00001 0.00006 0.00006 -0.00014 -0.00006 -0.00016 -0.00017 0.00016 0.00017 0.00001 -0.00006 -0.00009 0.00015 0.00059 -0.00008 -0.00015 -0.00003 -0.00008 -0.00015 -0.00003 -0.00008 -0.00015 -0.00003 -0.00007 -0.00003 -0.00012 -0.00008 -0.00005 -0.00013 -0.00006 -0.00002 -0.00010 -0.00012 -0.00003 -0.00022 -0.00007 0.00003 -0.00017 -0.00016 -0.00007 -0.00026 -0.00005 -0.00018 0.00009 -0.00011 -0.00024 0.00004 0.00002 -0.00011 0.00016 0.00048 -0.00011 0.00006 0.00003 0.00003 0.00002 0.00004 0.00004 -0.00019 0.00005 0.00005 -0.00012 0.00003 0.00003 0.00003 0.00003 0.00015 0.00022 -0.00016 0.00005 0.00004 0.00005 0.00006 -0.00003 0.00011 -0.00002 -0.00002 0.00001 0.00000 -0.00010 0.00013 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 0.00004 -0.00003 -0.00002 0.00009 0.00008 -0.00018 -0.00009 -0.00020 -0.00021 0.00020 0.00021 0.00003 -0.00012 -0.00013 0.00012 0.00036 -0.00008 -0.00016 -0.00002 -0.00007 -0.00015 -0.00001 -0.00009 -0.00017 -0.00003 -0.00008 -0.00002 -0.00015 -0.00010 -0.00003 -0.00016 -0.00007 0.00000 -0.00013 -0.00013 0.00000 -0.00024 -0.00007 0.00006 -0.00018 -0.00017 -0.00005 -0.00029 -0.00005 -0.00023 0.00014 -0.00011 -0.00029 0.00008 0.00002 -0.00016 0.00021 3.58244 2.91985 2.92866 2.09743 2.09752 2.93786 2.09163 2.09159 2.88863 2.09104 2.09097 2.78543 2.09498 2.09504 2.08091 2.08089 2.33141 2.03052 1.95581 1.90887 1.90895 1.91401 1.91433 1.85936 1.95425 1.91858 1.91870 1.90380 1.90391 1.86220 1.94306 1.91599 1.91614 1.91010 1.91014 1.86682 1.97555 1.90715 1.90736 1.90637 1.90644 1.85724 1.93214 1.83345 1.83337 1.96546 1.96555 1.92479 3.13418 3.14306 3.14542 3.14258 3.14143 1.02239 -1.02250 1.01515 -1.10388 3.13441 -1.01502 -3.13406 1.10423 3.14043 -1.02498 1.02249 -1.01943 1.09835 -3.13736 1.01677 3.13456 -1.10116 -3.14015 -1.01156 1.01421 -1.01262 1.11597 -3.14145 1.01529 -3.13931 -1.11354 3.13898 -1.09756 1.09237 1.01776 3.06440 -1.02885 -1.02278 1.02386 -3.06939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000025 0.001524 0.000381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.347303e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 6 3 4 9 10 5 11 12 6 13 14 7 15 16 17 18 8 19 1.8955 1.5452 1.5497 1.1099 1.1099 1.5546 1.1068 1.1068 1.5287 1.1065 1.1065 1.474 1.1086 1.1086 1.1012 1.1011 1.2337 1.0744 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 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 3 3 3 4 4 9 2 2 2 5 5 11 2 2 2 6 6 13 3 3 3 7 7 15 1 1 1 4 4 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 4 17 18 17 18 18 112.0689 109.3676 109.3722 109.6616 109.6796 106.5351 111.9642 109.9277 109.9348 109.0791 109.0858 106.7018 111.3216 109.7797 109.7869 109.4411 109.444 106.9662 113.1884 109.2735 109.2849 109.2217 109.2262 106.422 110.7087 105.0601 105.0562 112.6007 112.6058 110.2808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 5 7 5 7 8 7 8 19 8 11 12 11 -1 -1 -2 179.5822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0918 180.2124 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 4 4 4 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 17 18 1 17 18 1 17 179.9953 58.5881 -58.5841 58.1681 -63.2391 179.5887 -58.1515 -179.5587 63.2691 179.9378 -58.7258 58.593 -58.4034 62.933 -179.7483 58.2607 179.5971 -63.0842 -179.91 -57.9579 58.1237 -58.0153 63.9369 -179.9815 58.1816 -179.8662 -63.7846 179.8531 -62.8724 62.5803 58.3194 175.5939 -58.9534 -58.6021 58.6724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 119.5279 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-0.45110 0.20545 -0.01370 -0.02424 -0.21430 0.00648 0.51236 0.05689 -0.10227 0.00016 -0.00027 0.00053 -0.04843 0.00020 0.19995 0.59061 1.24500 -0.27978 0.00000 0.00040 -0.00125 0.00434 0.03666 -0.01456 0.00783 0.00805 -0.00791 0.00731 0.02170 0.00085 0.00001 0.00015 -0.00122 0.00012 -0.00071 0.00446 0.00081 0.00121 0.00033 -0.00009 0.00001 0.00000 -0.00190 0.00855 0.01602 0.01071 -0.00152 0.00329 -0.00579 -0.09840 -0.00005 0.08514 -0.00001 -0.00588 0.02793 0.00001 -0.00392 0.00015 -0.02017 0.00901 0.00001 0.00348 -0.00001 0.00000 -0.00138 -0.02137 0.03192 -0.00007 -0.10001 0.09120 -0.07141 -0.00594 -0.48723 0.00006 0.03006 0.40107 0.00339 0.80723 0.00201 -0.06716 0.56737 -0.00502 1.17240 -0.59205 0.00023 -0.43373 0.00004 -1.77160 -0.00372 -0.02878 -0.00010 -0.27687 -0.89445 -0.00015 0.05102 -0.00127 -0.46853 0.32072 0.01580 0.00109 -0.57397 -1.58076 0.00641 2.75677 -0.55565 1.09208 -0.43865 0.00133 -0.15745 -0.26904 1.65277 -0.77924 -0.98076 0.27411 0.95711 -0.02038 -1.52348 -0.76384 -0.02574 -0.00007 -0.00016 -0.00019 -0.01935 0.00018 0.24843 -0.79667 -3.37880 0.79957 -0.00006 -0.00841 0.00766 -0.02415 -0.13309 0.05661 -0.05230 -0.07676 0.07596 -0.08913 -0.10360 -0.00472 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22407 0.97369 1.01203 1.07987 0.92223 1.79148 1.79418 1.80303 0.22834 0.22814 0.22762 0.77883 0.81327 0.92370 0.73214 0.78415 0.97098 1.17428 0.81425 0.72396 0.61475 0.86310 0.88349 0.91937 0.04918 0.13497 0.18551 1.17430 0.81424 0.72682 0.61270 0.84543 0.88087 0.93111 0.03875 0.12477 0.22674 1.17429 0.81424 0.72512 0.59655 0.84771 0.88521 0.93282 0.01160 0.13822 0.19596 1.17421 0.81424 0.72665 0.64199 0.86490 0.90083 0.93879 0.07983 0.14192 0.22618 1.17437 0.81412 0.72981 0.77944 0.79494 0.85987 0.97162 0.07374 0.12957 0.31060 1.17456 0.81384 0.76245 0.23583 0.92204 0.84019 0.79385 -0.00670 0.08873 0.15183 1.17446 0.81403 0.73932 0.51615 0.94163 0.85551 0.80463 0.19000 0.23728 0.25038 0.51398 0.28929 0.51397 0.28926 0.51247 0.26972 0.51246 0.26970 0.51023 0.26584 0.51024 0.26584 0.50486 0.26756 0.50486 0.26756 0.51056 0.22941 0.51056 0.22941 0.51945 0.19327 -1.1115 1.5442 -0.0700 1.9040 -71.3552 -55.0715 -56.0790 5.8063 -0.2854 -0.0207 -10.5200 5.7637 4.7563 5.8063 -0.2854 -0.0207 -182.9338 10.9385 -2.6412 -35.3682 3.9455 -1.0997 -28.3873 5.5215 -0.6278 0.3656 -3462.9690 -207.3679 -91.9788 211.8771 -13.1216 50.8373 3.3585 -4.8204 2.1301 -553.0784 -579.4809 -44.9954 -0.9227 -1.7288 16.1923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:8,7,5,3,2,4,6,1/CRV:1.2,2.2/rA:19ClCCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.240091 0.000000 5.388125 1.545177 0.000000 2.824735 1.549747 2.566849 0.000000 6.758541 2.569327 1.554638 3.952362 0.000000 1.895492 2.541941 3.920751 1.528702 5.111253 0.000000 7.916759 3.890143 2.528712 5.095056 1.474047 6.400580 0.000000 8.952805 5.058322 3.610503 6.156088 2.707677 7.528326 1.233651 0.000000 4.544550 1.109896 2.181035 2.188849 2.793981 2.776020 4.169459 5.359438 0.000000 4.545970 1.109944 2.181130 2.189117 2.793939 2.775183 4.170373 5.360892 1.779063 0.000000 5.484847 2.185963 1.106821 2.803772 2.183313 4.221654 2.768181 3.658923 2.538564 3.099199 0.000000 5.485900 2.186035 1.106796 2.803840 2.183382 4.221093 2.769538 3.660965 3.099157 2.538951 1.775999 0.000000 2.979935 2.187845 2.803637 1.106506 4.249700 2.165015 5.231390 6.199275 2.542691 3.103779 2.585295 3.137679 0.000000 2.982576 2.187908 2.802681 1.106467 4.249163 2.165022 5.231170 6.199351 3.103609 2.544080 3.136064 2.584350 1.778525 0.000000 6.944772 2.792836 2.187153 4.236800 1.108597 5.222973 2.116078 3.247617 2.558144 3.114436 2.537026 3.096427 4.436721 4.778878 0.000000 6.946873 2.794347 2.187328 4.237929 1.108631 5.224093 2.116162 3.247920 3.116807 2.559705 3.096523 2.536273 4.780376 4.437237 1.775659 0.000000 2.426950 2.847167 4.278242 2.200751 5.309312 1.101154 6.650740 7.807412 3.184048 2.628997 4.814954 4.468030 3.101703 2.530313 5.488379 5.188584 0.000000 2.426888 2.844901 4.277400 2.200807 5.307350 1.101145 6.648978 7.805687 2.627290 3.178994 4.469246 4.813781 2.532118 3.101854 5.185377 5.486787 1.807108 0.000000 9.892906 6.097145 4.615673 7.126270 3.782064 8.534959 2.308040 1.074390 6.409448 6.411298 4.567230 4.569704 7.110361 7.110712 4.279016 4.279549 8.832243 8.830477 0.000000 9.3423936 0.3867851 0.3758348 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= 106 106 106 106 106 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13403 LenC2= 2544 LenP2D= 8810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 105 105 105 105 106 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -732.679486491384 -732.737018405093 -0.057531913709 -732.848276335278 -0.111257930184 -732.851057987578 -0.002781652300 -732.853305905420 -0.002247917842 -732.853471786885 -0.000165881465 -732.853504522910 -0.000032736025 -732.853507338603 -0.000002815693 -732.853651777997 -0.000144439393 -732.853651841968 -0.000000063972 -732.853651838426 0.000000003542 -732.853651849053 -0.000000010627 -732.853651849883 -0.000000000830 -732.853651849929 -0.000000000046 -732.853651849935 -0.000000000006 -732.853651850 15 7.303912731816e+02 -2.492117160947e+03 6.457892940349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19641615. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37309811e-01 6.07545159e-01 -2.75285355e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.031287069 -0.019485645 0.000915162 0.000262257 -0.001197476 0.000069162 0.002337725 -0.001005674 0.000013617 -0.003167220 -0.000878717 -0.000006433 0.008584844 0.013363039 -0.000544429 -0.016087532 0.017209277 -0.000792818 0.026718703 0.021947166 -0.000929482 -0.018270625 -0.011497290 0.000482116 -0.000372648 0.000151736 0.001655341 -0.000381777 0.000054567 -0.001652057 -0.000186400 0.001540255 0.000346993 -0.000193953 0.001534999 -0.000467314 0.000855574 0.002720603 0.000054384 0.000839527 0.002743860 -0.000291859 0.000898272 -0.002918898 -0.002214648 0.000872361 -0.002682317 0.002461957 -0.001787211 -0.001315587 0.001397452 -0.001773810 -0.001442536 -0.001283550 -0.030435157 -0.018841362 0.000786405 0.031287069 0.009551630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.861381658550 -732.861400848809 -0.000019190259 -732.861533033003 -0.000132184194 -732.861532131321 0.000000901681 -732.861533225183 -0.000001093861 -732.861533228677 -0.000000003495 -732.861533258146 -0.000000029469 -732.861533258837 -0.000000000691 -732.861533258841 -0.000000000004 -732.861533258840 0.000000000001 -732.861533259 10 7.299686085905e+02 -2.476531143350e+03 6.382542142916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19640424. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -100.680897 -9.956069 -9.928878 -9.914141 -9.911578 -9.911489 -9.909615 -9.900266 -9.159612 -6.985260 -6.971803 -6.971635 -0.771431 -0.743922 -0.705063 -0.661297 -0.617563 -0.557354 -0.536834 -0.476502 -0.448797 -0.421171 -0.419545 -0.394362 -0.375812 -0.371324 -0.345877 -0.320872 -0.314639 -0.309581 -0.297824 -0.248569 -0.247164 -0.235055 -0.234958 -0.025264 0.008792 0.012182 0.075412 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0.05490 0.03253 0.04540 -0.20212 0.00081 -0.00686 0.11529 -0.43989 0.04211 -0.07481 0.19164 0.43430 0.26582 0.00010 -0.08676 -0.09860 -0.00069 -0.00043 -0.04350 0.00086 -0.00025 0.21111 1.01350 0.92792 -0.16978 0.00000 0.00003 -0.00176 0.00435 0.03144 -0.01027 0.00527 0.00536 -0.00530 0.00171 0.02526 0.00084 0.00001 0.00015 -0.00120 0.00436 0.00038 0.00044 -0.00014 0.00042 0.00024 -0.00008 0.00000 0.00000 -0.00116 0.00709 0.01264 0.00984 -0.00083 0.00463 -0.00579 -0.11302 0.00011 0.09919 0.00101 -0.00950 0.03010 0.00027 -0.00546 -0.00001 -0.01944 0.00943 0.00000 0.00257 -0.00001 -0.00004 -0.00009 -0.02024 0.01855 0.00044 -0.06004 -0.25817 -0.11454 -0.68012 0.14319 -0.00011 0.02937 -0.37561 0.71617 0.00985 0.01825 0.10559 0.69932 0.01952 -1.11708 -0.21338 0.00793 -0.11835 -0.04802 -1.68589 -0.00942 0.11349 -0.00064 -0.09675 0.87668 0.00470 0.28058 -0.00328 -0.43267 0.36118 0.08383 -0.62849 -0.00963 -1.39853 -0.01147 2.43449 -0.44538 0.92256 -0.41226 0.00107 0.17782 -0.62521 1.93607 -0.42124 -0.65176 -0.36254 -1.24999 -0.51758 0.00604 -0.27586 -0.02395 0.00000 -0.00008 -0.04911 -0.00065 0.00169 0.12178 -2.06961 -2.82146 0.58838 -0.00003 -0.00422 0.00879 -0.01716 -0.11848 0.04659 -0.04419 -0.06706 0.08247 -0.03188 -0.12980 -0.00330 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22405 0.97395 1.01225 1.08035 0.92871 1.78967 1.79493 1.80291 0.22886 0.22847 0.22790 0.75103 0.81792 0.91899 0.73860 0.83043 0.98577 1.17430 0.81426 0.72371 0.62298 0.85264 0.88106 0.91994 0.04967 0.13723 0.17828 1.17432 0.81425 0.72667 0.61861 0.83664 0.87928 0.93315 0.03849 0.12573 0.22567 1.17429 0.81426 0.72619 0.59885 0.83879 0.88609 0.93781 0.00640 0.13445 0.19938 1.17424 0.81425 0.72699 0.64751 0.84814 0.89732 0.94277 0.07622 0.14681 0.21628 1.17448 0.81409 0.73263 0.78413 0.76327 0.84083 0.97184 0.08291 0.14932 0.28585 1.17459 0.81393 0.76163 0.28252 0.90851 0.82736 0.78479 -0.01585 0.09866 0.16187 1.17452 0.81411 0.73835 0.55133 0.92413 0.83720 0.79685 0.17884 0.23576 0.25760 0.51289 0.29283 0.51287 0.29292 0.51270 0.27079 0.51272 0.27076 0.51106 0.26604 0.51110 0.26604 0.50734 0.26414 0.50733 0.26411 0.51157 0.22880 0.51157 0.22883 0.49935 0.22565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C H H H H H H H H H H H -0.078602 -0.354077 -0.372802 -0.316498 -0.490534 -0.599351 0.201975 -0.508679 0.194276 0.194208 0.216507 0.216523 0.222896 0.222851 0.228518 0.228563 0.259629 0.259596 0.275002 0.00000 -5.65843148e-01 6.26432844e-01 -2.92043111e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4382 1.5922 -0.0742 2.1469 -73.2122 -55.3122 -56.1633 6.3564 -0.3322 -0.0157 -11.6496 6.2504 5.3992 6.3564 -0.3322 -0.0157 -203.1031 10.6947 -2.7159 -36.5526 2.6339 -1.1072 -28.9066 5.5040 -0.6395 0.4139 -3675.7743 -206.1739 -92.1695 232.2989 -15.0604 52.3792 3.3887 -5.2607 2.1359 -584.1078 -613.7875 -44.6517 -1.1394 -1.9195 16.4216 0 -732.8615333 3.609E-9 4.233E-5 -8.6612221,4.6470145,4.0142075,4.725834,-0.2469872,-0.0116698 C01 [X(C7H11Cl1)] -0.5658431 0.6264328 -0.0292043 @ 0.000049472 -0.000033708 -0.000008111 -0.000034066 -0.000029202 0.000003877 0.000043535 0.000052186 -0.000002890 0.000036253 0.000053073 -0.000007652 -0.000069006 -0.000070469 0.000003739 -0.000117584 -0.000014042 -0.000000808 0.000179288 0.000110799 0.000000536 -0.000056228 -0.000034419 0.000009643 0.000000355 0.000006418 0.000012377 -0.000001398 0.000017951 0.000001206 0.000002304 -0.000021888 0.000002273 -0.000000605 -0.000009736 -0.000013447 0.000001467 -0.000022784 0.000001194 0.000000269 -0.000011790 -0.000018732 0.000009305 0.000012672 0.000009326 0.000008424 0.000026695 0.000010815 0.000016001 0.000016934 -0.000005344 0.000018466 0.000005196 0.000010834 -0.000086252 -0.000053885 -0.000008838 119.5279 AuxInfo=1/0/N:8,7,5,3,2,4,6,1/CRV:1.2,2.2/rA:19ClCCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272000 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H11Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 119.5279 0 1 AuxInfo=1/0/N:8,7,5,3,2,4,6,1/CRV:1.2,2.2/rA:19ClCCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19677.inp" -scrdir="/scratch/" chk=000272000-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 000272000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 0 0 0 0 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 (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| 0.000174 0.000044 0.007487 0.002042 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.477707e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 375.4467760674 110 248 110 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:8,7,5,3,2,4,6,1/CRV:1.2,2.2/rA:19ClCCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.240092 0.000000 5.388125 1.545176 0.000000 2.824735 1.549747 2.566849 0.000000 6.758541 2.569327 1.554638 3.952362 0.000000 1.895492 2.541941 3.920751 1.528702 5.111253 0.000000 7.916759 3.890142 2.528712 5.095056 1.474047 6.400580 0.000000 8.952805 5.058322 3.610503 6.156088 2.707677 7.528326 1.233651 0.000000 4.544549 1.109896 2.181035 2.188849 2.793982 2.776020 4.169460 5.359438 0.000000 4.545970 1.109944 2.181131 2.189117 2.793940 2.775183 4.170373 5.360892 1.779062 0.000000 5.484847 2.185963 1.106821 2.803772 2.183313 4.221654 2.768181 3.658923 2.538564 3.099199 0.000000 5.485900 2.186035 1.106796 2.803840 2.183382 4.221092 2.769538 3.660965 3.099157 2.538951 1.775999 0.000000 2.979936 2.187845 2.803637 1.106506 4.249700 2.165015 5.231390 6.199275 2.542692 3.103780 2.585295 3.137679 0.000000 2.982576 2.187908 2.802681 1.106467 4.249164 2.165022 5.231170 6.199352 3.103609 2.544080 3.136065 2.584350 1.778526 0.000000 6.944773 2.792836 2.187154 4.236800 1.108597 5.222973 2.116079 3.247617 2.558144 3.114436 2.537026 3.096426 4.436721 4.778878 0.000000 6.946874 2.794348 2.187328 4.237929 1.108632 5.224094 2.116162 3.247920 3.116807 2.559705 3.096523 2.536273 4.780376 4.437237 1.775659 0.000000 2.426950 2.847167 4.278242 2.200752 5.309313 1.101154 6.650740 7.807412 3.184048 2.628998 4.814954 4.468031 3.101703 2.530313 5.488379 5.188585 0.000000 2.426888 2.844901 4.277401 2.200807 5.307351 1.101146 6.648978 7.805688 2.627290 3.178994 4.469246 4.813781 2.532118 3.101854 5.185378 5.486788 1.807109 0.000000 9.892907 6.097146 4.615674 7.126270 3.782065 8.534960 2.308041 1.074390 6.409449 6.411299 4.567230 4.569704 7.110362 7.110712 4.279017 4.279549 8.832243 8.830477 0.000000 C7H11Cl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.5279 AuxInfo=1/0/N:8,7,5,3,2,4,6,1/CRV:1.2,2.2/rA:19ClCCCCCC2C2HHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;;;;;;;;;;;;;;;;;;; 9.3423943 0.3867851 0.3758348 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 13403 LenC2= 2544 LenP2D= 8810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 105 105 105 105 106 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -732.698678002778 -732.748710106059 -0.050032103281 -732.854427162258 -0.105717056199 -732.857783542586 -0.003356380328 -732.861085286095 -0.003301743510 -732.861336371468 -0.000251085373 -732.861394772978 -0.000058401509 -732.861399360119 -0.000004587141 -732.861543557222 -0.000144197103 -732.861543624033 -0.000000066811 -732.861543618399 0.000000005634 -732.861543633951 -0.000000015552 -732.861543635025 -0.000000001074 -732.861543635127 -0.000000000102 -732.861543635133 -0.000000000006 -732.861543635 15 7.299686245025e+02 -2.476531175614e+03 6.382542314087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19640608. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19632608. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.33D+02 5.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 7.14D+01 2.64D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 4.82D-01 1.34D-01. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 9.83D-05 1.64D-03. 26 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 2.24D-08 2.82D-05. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 2.17D-12 2.56D-07. 1 vectors produced by pass 6 Test12= 4.37D-15 1.67D-09 XBig12= 3.39D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 258 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.074 -5.584 69.930 0.005 0.005 55.298 174.817 -15.804 120.438 0.017 0.023 89.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.900S 2018-03-15T04:56:19.000+01:00 -100.68090 -9.95607 -9.92888 -9.91414 -9.91158 -9.91149 -9.90962 -9.90026 -9.15961 -6.98526 -6.97180 -6.97163 -0.77143 -0.74392 -0.70506 -0.66130 -0.61756 -0.55735 -0.53683 -0.47650 -0.44880 -0.42117 -0.41955 -0.39436 -0.37581 -0.37132 -0.34588 -0.32087 -0.31464 -0.30958 -0.29782 -0.24857 -0.24716 -0.23505 -0.23496 -0.02526 0.00879 0.01218 0.07541 0.07748 0.08951 0.10355 0.11618 0.13051 0.13643 0.15256 0.16484 0.16517 0.17743 0.17788 0.20220 0.20553 0.22004 0.22235 0.23060 0.25241 0.26783 0.26867 0.28004 0.28190 0.29264 0.32208 0.33569 0.34671 0.35958 0.40113 0.40653 0.43306 0.45028 0.46728 0.47356 0.48062 0.49185 0.56229 0.59719 0.65103 0.70442 0.71511 0.74551 0.83480 0.84254 0.89000 0.91982 0.95005 0.95575 0.97547 0.99046 0.99820 1.04082 1.07294 1.11379 1.11909 1.12543 1.19076 1.20925 1.28278 1.33429 1.45464 5.91001 5.91195 5.93119 8.68720 22.38237 22.49134 22.55780 22.61485 22.65110 22.65642 22.75813 217.56427 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl C C C C C C C H H H H H H H H H H H -0.078609 -0.354089 -0.372833 -0.316512 -0.490518 -0.599337 0.201985 -0.508697 0.194283 0.194217 0.216517 0.216529 0.222901 0.222853 0.228516 0.228561 0.259627 0.259597 0.275011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl C C C C C C C -0.078609 0.034411 0.060213 0.129241 -0.033441 -0.080113 0.201985 -0.233686 0.00000 5.87377033e-01 6.06989898e-01 4.72789972e-04 1.21073781e+02 -5.58401714e+00 6.99296761e+01 5.22189899e-03 4.58341176e-03 5.52976380e+01 -2.9737 -0.0033 -0.0026 -0.0017 9.4321 30.4916 57.1345 65.3003 68.4462 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 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 54.5567 65.3003 68.2231 125.3114 140.4085 156.3406 222.6902 320.5669 328.1109 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