Gaussian 09 GINC-KIMIK2035 CBGUSER 000292085 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.60429999999985 0 1 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7352.inp" -scrdir="/scratch/" chk=000292085.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 000292085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 14 5 5 10 12 8 7 9 12 8 19 11 13 20 14 15 13 21 22 23 16 17 24 18 25 18 26 27 1.7229 1.2209 1.2188 1.4238 1.2947 1.4814 1.4039 1.4065 1.4826 1.4009 1.1011 1.4041 1.3984 1.0923 1.409 1.41 1.3952 1.0958 1.1041 1.091 1.396 1.3946 1.0915 1.3968 1.0908 1.4007 1.0906 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 7 7 9 6 6 8 5 5 7 6 6 13 4 4 14 8 8 13 4 4 6 9 9 11 1 1 10 10 10 17 14 14 18 15 15 18 16 16 17 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 12 3 8 8 9 12 12 8 19 19 7 11 11 13 20 20 14 15 15 13 21 21 6 22 22 11 23 23 10 16 16 17 24 24 18 25 25 18 26 26 17 27 27 122.9002 124.8913 117.3467 117.7618 119.6611 121.4623 118.8764 119.0515 120.5995 120.3488 119.3909 119.094 121.515 120.5324 120.0464 119.4208 123.7641 117.4023 118.5983 118.9454 119.856 121.1986 119.0466 126.2451 114.7051 120.2937 119.9129 119.7934 119.6831 118.8517 121.4594 119.9778 119.3201 120.7002 119.1789 120.1791 120.642 120.6118 119.6222 119.7647 120.1669 119.8294 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 2 2 3 3 9 9 12 12 7 7 12 12 7 7 9 9 6 6 19 19 5 5 7 7 6 6 20 20 4 4 15 15 4 4 14 14 8 8 21 21 1 1 10 10 10 10 24 24 14 14 25 25 15 15 26 26 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 12 12 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 14 15 6 22 7 11 7 11 8 19 8 19 13 20 13 20 4 22 4 22 5 11 5 11 13 21 13 21 11 23 11 23 1 16 1 16 17 24 17 24 9 23 9 23 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 52.6987 -132.9635 -178.6426 2.0409 178.2914 -1.6963 -1.8684 178.1439 0.2855 -179.5616 -179.8697 0.2833 -0.0522 179.7292 -179.9011 -0.1197 -6.95 172.4432 172.896 -7.7108 179.6601 -0.3525 -0.4924 179.4949 -179.8345 0.1939 0.1782 -179.7934 -0.1247 179.8306 -179.9074 0.0479 -5.2564 173.8599 -179.5308 -0.4145 -174.9791 4.5222 -0.3395 179.1618 0.0629 -179.8925 -179.9659 0.0787 -179.9894 -0.07 0.8871 -179.1935 0.6143 -179.8023 -178.88 0.7034 -0.6065 179.655 179.4744 -0.2641 -0.1369 179.6012 -179.7197 0.0184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43769 LenC2= 7238 LenP2D= 23544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.53D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00598 0.00722 0.01050 0.01633 0.01715 0.01869 0.01995 0.02027 0.02048 0.02059 0.02060 0.02064 0.02094 0.02104 0.02111 0.02119 0.02130 0.02132 0.02136 0.02138 0.02220 0.03483 0.04666 0.09634 0.15309 0.15849 0.15997 0.15999 0.16000 0.16001 0.16003 0.16020 0.16050 0.19348 0.21822 0.21999 0.22261 0.22442 0.23265 0.23555 0.24360 0.24991 0.24993 0.25005 0.25025 0.25648 0.28815 0.30235 0.33281 0.33357 0.33577 0.34160 0.34565 0.34643 0.34695 0.34716 0.34755 0.34882 0.35497 0.40967 0.41212 0.41647 0.41677 0.43704 0.44838 0.45074 0.45361 0.45720 0.45965 0.46195 0.48184 0.49897 0.70145 0.75164 0.95467 RFO step: Lambda=-3.68404775D-07. 1 2 3 0.00213897 0.00000179 0.00000000 0.00000107 0.00000011 0.00000011 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 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 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 3.46595 2.44004 2.43583 2.67234 2.47043 2.81397 2.68222 2.68587 2.79058 2.65391 2.06592 2.67451 2.66921 2.07245 2.69673 2.69538 2.66301 2.06543 2.09037 2.06803 2.65999 2.65837 2.06812 2.66987 2.06714 2.67420 2.06882 2.06854 2.16323 2.16663 2.05544 2.06112 2.08374 2.11170 2.08775 2.07165 2.09464 2.11689 2.07474 2.06843 2.14001 2.10800 2.08266 2.09253 2.20908 2.03263 2.03905 2.06462 2.08583 2.13274 2.11311 2.14775 2.02204 2.09835 2.09516 2.08967 2.11281 2.03900 2.12998 2.12370 2.04245 2.11703 2.08901 2.08686 2.10731 2.09514 2.08956 2.09833 2.08855 2.08761 2.10689 0.79832 -2.42103 -3.10124 0.06733 3.13966 -0.00240 -0.00270 3.13844 0.00265 -3.13865 3.14155 0.00026 -0.00130 3.13801 -3.14025 -0.00094 0.02166 3.13812 -3.12262 -0.00616 3.13870 -0.00242 -0.00320 3.13887 -3.14038 0.00197 0.00074 -3.14010 -0.00039 3.14093 -3.13969 0.00163 -0.00812 3.07499 -3.07170 0.01141 -3.11273 0.03124 -0.04111 3.10286 0.00069 -3.14064 3.14150 0.00018 3.10798 -0.03527 0.02253 -3.12072 0.03674 -3.12402 -3.10734 0.01508 -0.02772 3.13087 3.11556 -0.00904 -0.00126 3.12315 -3.12358 0.00082 -0.00007 0.00014 0.00014 -0.00009 -0.00010 0.00025 0.00002 0.00000 -0.00002 -0.00009 0.00000 -0.00009 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00000 -0.00009 0.00002 0.00004 -0.00001 -0.00001 0.00011 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00005 -0.00005 0.00011 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00005 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00002 0.00002 0.00001 -0.00005 0.00033 -0.00002 0.00004 0.00000 -0.00006 0.00001 -0.00007 0.00003 0.00001 0.00007 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00006 0.00002 0.00001 -0.00005 0.00005 0.00006 0.00000 0.00001 0.00026 0.00013 -0.00007 -0.00005 0.00001 -0.00001 0.00001 -0.00006 0.00001 0.00006 -0.00006 -0.00007 0.00014 -0.00001 0.00000 0.00001 0.00009 -0.00017 0.00009 -0.00007 0.00008 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00019 0.00002 -0.00020 0.00005 -0.00008 0.00003 0.00016 -0.00011 -0.00005 -0.00007 0.00002 0.00005 -0.00001 -0.00004 0.00006 0.00074 0.00089 0.00027 -0.00034 0.00011 0.00009 -0.00043 -0.00045 0.00007 0.00001 -0.00001 -0.00007 -0.00002 -0.00002 0.00007 0.00007 -0.00100 -0.00043 -0.00109 -0.00051 -0.00009 -0.00007 -0.00003 -0.00001 0.00003 0.00005 0.00001 0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00020 -0.00013 0.00007 -0.00011 -0.00020 0.00003 -0.00007 0.00005 0.00002 0.00003 0.00000 0.00012 0.00011 -0.00008 -0.00008 -0.00011 0.00002 -0.00001 0.00011 -0.00001 0.00005 0.00000 0.00006 0.00009 0.00004 -0.00003 -0.00009 -0.00016 0.00011 0.00010 -0.00024 -0.00010 0.00054 0.00007 -0.00001 -0.00001 -0.00013 -0.00002 -0.00014 -0.00006 -0.00002 -0.00008 0.00007 0.00009 -0.00005 0.00005 0.00000 -0.00001 -0.00011 0.00000 -0.00013 0.00002 0.00005 -0.00004 -0.00002 0.00041 -0.00008 0.00008 0.00001 0.00000 0.00002 -0.00002 -0.00015 -0.00001 0.00016 -0.00015 -0.00011 0.00026 0.00002 -0.00004 0.00002 0.00019 -0.00020 -0.00001 -0.00016 0.00013 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00010 0.00008 -0.00028 0.00020 0.00011 -0.00011 0.00000 -0.00011 0.00003 0.00007 0.00001 -0.00010 0.00009 -0.00211 -0.00233 0.00023 0.00009 -0.00042 -0.00042 -0.00005 -0.00005 -0.00028 -0.00008 0.00000 0.00020 0.00022 0.00029 -0.00006 0.00001 -0.00091 -0.00078 -0.00063 -0.00049 0.00012 0.00011 -0.00009 -0.00009 0.00011 -0.00002 0.00012 -0.00001 0.00001 -0.00009 -0.00005 -0.00015 0.00024 -0.00017 0.00046 0.00004 -0.00012 -0.00010 -0.00030 -0.00028 -0.00018 -0.00008 -0.00004 0.00006 -0.00025 -0.00024 0.00015 0.00016 0.00035 0.00017 0.00034 0.00016 -0.00010 -0.00010 -0.00011 -0.00011 -0.00015 -0.00015 0.00003 0.00003 -0.00029 0.00012 0.00012 -0.00023 -0.00015 0.00087 0.00005 0.00003 -0.00001 -0.00019 -0.00001 -0.00021 -0.00003 -0.00002 -0.00001 0.00005 0.00011 -0.00003 0.00006 0.00000 0.00005 -0.00009 0.00001 -0.00018 0.00007 0.00010 -0.00003 -0.00002 0.00066 0.00004 0.00000 -0.00005 0.00001 0.00001 -0.00002 -0.00021 0.00000 0.00021 -0.00021 -0.00018 0.00039 0.00001 -0.00004 0.00003 0.00028 -0.00037 0.00008 -0.00023 0.00021 0.00002 0.00002 0.00004 -0.00004 0.00003 0.00002 -0.00004 0.00019 0.00010 -0.00030 0.00013 -0.00036 0.00023 0.00026 -0.00021 -0.00005 -0.00018 0.00006 0.00012 0.00000 -0.00014 0.00014 -0.00138 -0.00144 0.00050 -0.00026 -0.00031 -0.00032 -0.00048 -0.00049 -0.00021 -0.00006 -0.00001 0.00013 0.00021 0.00027 0.00001 0.00007 -0.00191 -0.00120 -0.00172 -0.00101 0.00002 0.00004 -0.00012 -0.00010 0.00015 0.00003 0.00013 0.00001 -0.00004 -0.00011 -0.00009 -0.00017 0.00025 0.00003 0.00033 0.00011 -0.00023 -0.00031 -0.00027 -0.00035 -0.00013 -0.00006 -0.00001 0.00006 -0.00013 -0.00013 0.00007 0.00008 0.00024 0.00019 0.00033 0.00027 -0.00010 -0.00005 -0.00011 -0.00005 -0.00005 -0.00011 0.00000 -0.00005 3.46566 2.44017 2.43595 2.67211 2.47029 2.81485 2.68227 2.68590 2.79057 2.65372 2.06591 2.67430 2.66918 2.07243 2.69672 2.69543 2.66312 2.06539 2.09043 2.06803 2.66004 2.65828 2.06813 2.66969 2.06721 2.67431 2.06878 2.06853 2.16390 2.16668 2.05544 2.06107 2.08375 2.11170 2.08773 2.07144 2.09464 2.11710 2.07453 2.06825 2.14040 2.10801 2.08262 2.09256 2.20936 2.03226 2.03913 2.06438 2.08604 2.13276 2.11313 2.14778 2.02200 2.09838 2.09518 2.08963 2.11300 2.03910 2.12968 2.12383 2.04208 2.11727 2.08927 2.08665 2.10727 2.09495 2.08962 2.09845 2.08855 2.08747 2.10704 0.79695 -2.42247 -3.10074 0.06708 3.13934 -0.00272 -0.00318 3.13794 0.00244 -3.13871 3.14154 0.00039 -0.00110 3.13827 -3.14023 -0.00086 0.01975 3.13692 -3.12434 -0.00717 3.13872 -0.00238 -0.00332 3.13877 -3.14023 0.00200 0.00087 -3.14008 -0.00043 3.14082 -3.13978 0.00147 -0.00787 3.07502 -3.07137 0.01152 -3.11296 0.03094 -0.04138 3.10251 0.00056 -3.14070 3.14149 0.00024 3.10785 -0.03540 0.02260 -3.12065 0.03698 -3.12384 -3.10701 0.01535 -0.02782 3.13082 3.11545 -0.00909 -0.00131 3.12304 -3.12358 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000041 0.008844 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.693386e-07 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 1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 14 5 5 10 12 8 7 9 12 8 19 11 13 20 14 15 13 21 22 23 16 17 24 18 25 18 26 27 1.8341 1.2912 1.289 1.4141 1.3073 1.4891 1.4194 1.4213 1.4767 1.4044 1.0932 1.4153 1.4125 1.0967 1.427 1.4263 1.4092 1.093 1.1062 1.0944 1.4076 1.4068 1.0944 1.4128 1.0939 1.4151 1.0948 1.0946 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 10 2 2 3 7 7 9 6 6 8 5 5 7 6 6 13 4 4 14 8 8 13 4 4 6 9 9 11 1 1 10 10 10 17 14 14 18 15 15 18 16 16 17 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 12 3 8 8 9 12 12 8 19 19 7 11 11 13 20 20 14 15 15 13 21 21 6 22 22 11 23 23 10 16 16 17 24 24 18 25 25 18 26 26 17 27 27 123.9441 124.1389 117.7679 118.0932 119.3895 120.9913 119.619 118.697 120.0141 121.2888 118.8739 118.5125 122.6135 120.7794 119.3276 119.893 126.5708 116.4608 116.8287 118.2938 119.5094 122.1968 121.0724 123.0569 115.8541 120.2266 120.0439 119.7295 121.0552 116.826 122.0391 121.6791 117.0236 121.2971 119.6913 119.5684 120.7402 120.0424 119.7231 120.2254 119.6653 119.6113 120.7161 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 10 10 2 2 3 3 9 9 12 12 7 7 12 12 7 7 9 9 6 6 19 19 5 5 7 7 6 6 20 20 4 4 15 15 4 4 14 14 8 8 21 21 1 1 10 10 10 10 24 24 14 14 25 25 15 15 26 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 12 12 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 14 15 6 22 7 11 7 11 8 19 8 19 13 20 13 20 4 22 4 22 5 11 5 11 13 21 13 21 11 23 11 23 1 16 1 16 17 24 17 24 9 23 9 23 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 45.7406 -138.7147 -177.6881 3.8579 179.889 -0.1372 -0.1547 179.8191 0.1518 -179.8312 179.9977 0.0147 -0.0747 179.7945 -179.9228 -0.0536 1.2412 179.8013 -178.9132 -0.3531 179.8341 -0.1385 -0.1831 179.8442 -179.9304 0.1129 0.0423 -179.9144 -0.0225 179.9621 -179.891 0.0936 -0.4653 176.1839 -175.9955 0.6536 -178.3465 1.79 -2.3555 177.781 0.0395 -179.9452 179.9949 0.0103 178.0742 -2.0209 1.2908 -178.8043 2.1049 -178.9934 -178.0374 0.8642 -1.5881 179.3857 178.5082 -0.518 -0.072 178.9433 -178.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60429999999985 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.575480 0.000000 7.552563 2.162923 0.000000 3.071936 6.352661 4.986107 0.000000 7.540364 1.220852 1.218794 5.185370 0.000000 4.228793 4.728753 4.142802 2.395465 3.772887 0.000000 5.191753 3.572578 2.740576 2.848209 2.488780 1.403938 0.000000 6.394916 2.312301 2.315624 4.245911 1.481423 2.417348 1.400874 0.000000 4.788552 4.939859 4.951300 3.653909 4.261637 1.406486 2.429732 2.780230 0.000000 2.712553 7.739842 6.244702 1.423832 6.554802 3.738937 4.267967 5.667264 4.873146 0.000000 6.788497 2.728905 3.574425 5.075161 2.487730 2.816729 2.447478 1.404065 2.422914 6.481673 0.000000 3.055291 6.066695 5.115555 1.294726 5.007026 1.482567 2.518294 3.790043 2.488010 2.388782 4.298820 0.000000 6.078352 4.122687 4.725383 4.826720 3.763698 2.435592 2.811714 2.411271 1.398396 6.137722 1.395219 3.780052 0.000000 1.722942 8.729897 7.360960 2.498471 7.582655 4.489206 5.233075 6.593107 5.399375 1.408956 7.253052 3.078877 6.728697 0.000000 4.013163 8.296028 6.580894 2.421418 7.082885 4.731718 5.015022 6.392946 5.951831 1.409983 7.350389 3.508533 7.150838 2.423850 0.000000 2.690440 10.042536 8.561089 3.768280 8.874314 5.868042 6.569754 7.945047 6.770436 2.446808 8.641413 4.436236 8.113267 1.395968 2.812826 0.000000 4.504265 9.664639 7.897783 3.705198 8.447655 6.046084 6.390447 7.774085 7.209087 2.428538 8.716857 4.732121 8.458543 2.781373 1.394551 2.424814 0.000000 3.988016 10.460047 8.794741 4.231920 9.254654 6.526909 7.060584 8.459994 7.564078 2.812428 9.291317 5.109036 8.884190 2.408579 2.428222 1.396845 1.400738 0.000000 5.237907 3.915282 2.440954 2.555992 2.705783 2.181116 1.101099 2.175685 3.433176 3.871964 3.442761 2.756517 3.912751 4.978810 4.402636 6.222644 5.765920 6.550744 0.000000 4.489866 6.008290 6.023892 3.975267 5.353850 2.170163 3.420792 3.872458 1.092252 4.976838 3.407581 2.692550 2.156179 5.276380 6.133125 6.586371 7.279864 7.478467 4.338566 0.000000 7.834093 2.415707 3.900908 6.147274 2.692013 3.912430 3.433926 2.168907 3.423415 7.560353 1.095831 5.394627 2.175193 8.336900 8.398808 9.725885 9.773365 10.371430 4.337368 4.320829 0.000000 2.762564 6.912956 6.141579 2.141418 5.925479 2.187527 3.462198 4.602526 2.637418 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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 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 -100.71914 -18.80062 -18.80028 -14.22493 -14.02355 -9.97518 -9.97062 -9.96996 -9.96034 -9.94559 -9.94219 -9.94071 -9.93885 -9.93773 -9.92484 -9.91940 -9.91935 -9.91777 -9.20061 -7.02582 -7.01247 -7.01191 -1.17653 -1.00619 -0.88896 -0.83642 -0.82579 -0.78201 -0.75609 -0.72697 -0.69615 -0.67797 -0.65329 -0.61809 -0.57765 -0.56688 -0.54632 -0.52523 -0.50631 -0.50275 -0.49274 -0.46712 -0.46009 -0.44943 -0.44399 -0.42663 -0.41882 -0.41283 -0.40793 -0.39882 -0.37868 -0.37070 -0.35725 -0.34472 -0.33786 -0.33591 -0.32168 -0.30816 -0.28452 -0.28004 -0.27319 -0.26628 -0.26329 -0.24699 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-0.02529 0.10594 0.21720 1.17433 0.81388 0.74658 0.65487 0.93696 0.84557 0.82711 0.09293 0.22623 0.02118 1.17437 0.81404 0.75522 0.53803 0.93509 0.78801 0.90177 0.06570 0.20575 0.18149 1.17436 0.81406 0.75429 0.50244 0.90424 0.80453 0.92009 0.01700 0.19426 0.13462 1.17438 0.81415 0.75643 0.50535 0.92049 0.79336 0.90915 -0.00914 0.22360 0.12344 1.17438 0.81416 0.75584 0.51972 0.94571 0.79032 0.88617 0.14665 0.18697 0.01010 0.49831 0.17974 0.51590 0.24031 0.50607 0.20647 0.51383 0.23734 0.51575 0.24072 0.51322 0.22632 0.51337 0.23097 0.51724 0.24504 0.51735 0.24405 3.1469 4.4298 0.5214 5.4587 -106.7686 -109.7834 -109.2329 -16.8767 -9.0790 1.6549 1.8263 -1.1884 -0.6379 -16.8767 -9.0790 1.6549 96.7138 -23.2641 -27.1284 -22.8644 32.5983 16.0663 -12.8677 -24.7174 11.5292 15.6754 -7092.1539 -985.3915 -786.8339 -452.6377 -320.6431 -138.1412 -266.4571 -200.9290 -259.7392 -1470.4020 -1321.1194 -303.5943 -64.3538 -126.4131 -50.5233 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 0 251.60429999999985 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.772142 0.000000 7.649393 2.279649 0.000000 3.245135 6.464973 5.020827 0.000000 7.657297 1.291215 1.288986 5.224522 0.000000 4.368195 4.811237 4.194532 2.425374 3.790178 0.000000 5.317702 3.646128 2.775791 2.884023 2.491864 1.419372 0.000000 6.526310 2.382477 2.384662 4.285810 1.489091 2.429251 1.404391 0.000000 4.960898 5.010342 5.021262 3.700214 4.280310 1.421299 2.452492 2.791234 0.000000 2.846187 7.843939 6.266647 1.414142 6.586157 3.757087 4.293954 5.697220 4.907791 0.000000 6.959169 2.768095 3.653786 5.137580 2.496491 2.849234 2.473438 1.415290 2.446438 6.532870 0.000000 3.194451 6.141217 5.138878 1.307296 5.012505 1.476711 2.520673 3.792739 2.505074 2.402788 4.325720 0.000000 6.259949 4.176540 4.808538 4.886916 3.782309 2.463710 2.840758 2.424789 1.412483 6.186074 1.409205 3.807358 0.000000 1.834100 8.867146 7.398604 2.537921 7.640252 4.539119 5.285323 6.654908 5.477059 1.427050 7.346637 3.117858 6.823808 0.000000 4.144950 8.417238 6.627174 2.414905 7.138792 4.772366 5.067153 6.444528 5.997906 1.426336 7.414066 3.551682 7.207827 2.430680 0.000000 2.770453 10.191635 8.606671 3.810024 8.944010 5.926789 6.633068 8.017621 6.854304 2.479730 8.743880 4.486770 8.215394 1.407604 2.818681 0.000000 4.642529 9.804225 7.957154 3.725471 8.521316 6.102696 6.459379 7.843019 7.270862 2.474037 8.797772 4.792155 8.531785 2.810666 1.406751 2.444947 0.000000 4.100664 10.619538 8.860475 4.274372 9.340905 6.595325 7.139696 8.543975 7.645798 2.864652 9.394980 5.175060 8.981728 2.438765 2.444344 1.412834 1.415128 0.000000 5.329185 3.997099 2.461311 2.577609 2.716507 2.182237 1.093237 2.182256 3.445243 3.889746 3.464315 2.745223 3.933990 5.009110 4.459951 6.268043 5.839669 6.624492 0.000000 4.665764 6.083508 6.094303 4.011324 5.377002 2.179395 3.443488 3.887922 1.096693 5.002411 3.438418 2.708186 2.177588 5.348295 6.165599 6.662933 7.326754 7.546667 4.348537 0.000000 8.003013 2.417031 3.968698 6.203354 2.688323 3.941709 3.449899 2.172907 3.450624 7.605798 1.092976 5.418348 2.195862 8.428685 8.453219 9.826635 9.845329 10.469992 4.349035 4.360045 0.000000 2.802995 7.007391 6.186760 2.123738 5.951732 2.197494 3.482761 4.626294 2.672361 2.712411 4.897610 1.106177 4.082597 3.008018 3.936719 4.303545 4.987718 5.141928 3.834653 2.405025 5.976483 0.000000 6.902237 4.835794 5.778637 5.844481 4.664411 3.453381 3.935102 3.421028 2.177275 7.083374 2.170947 4.681147 1.094354 7.615469 8.145215 8.988133 9.434897 9.816095 5.028336 2.506961 2.534398 4.763093 0.000000 4.999256 7.863476 6.007595 2.570478 6.599830 4.694631 4.749969 6.052224 5.979079 2.156534 7.109415 3.718813 7.063774 3.412632 1.094401 3.912497 2.185448 3.444909 4.045724 6.295358 8.097666 4.301298 8.044043 0.000000 2.858791 10.983992 9.475217 4.699239 9.760474 6.638518 7.430214 8.784502 7.443543 3.461779 9.426206 5.219723 8.810897 2.167383 3.912264 1.093884 3.442226 2.184631 7.135328 7.145781 10.503785 4.891610 9.513304 5.005753 0.000000 5.737057 10.347250 8.414489 4.583799 9.072248 6.923612 7.161344 8.508344 8.123130 3.459391 9.523437 5.688411 9.338025 3.905411 2.169016 3.439332 1.094771 2.181947 6.465387 8.226717 10.543581 5.940867 10.261232 2.518151 4.352427 0.000000 4.942833 11.692527 9.892902 5.368713 10.410333 7.684543 8.230973 9.634992 8.712412 3.959255 10.488809 6.255623 10.059339 3.428639 3.440146 2.173161 2.187062 1.094626 7.695547 8.570600 11.564406 6.167957 10.876966 4.358286 2.512880 2.525360 0.000000 0.7680123 0.1638780 0.1435628 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8515 NPrTT= 43769 LenC2= 7212 LenP2D= 23383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1219.23094437325 -1218.88726990866 0.343674464596 -1213.71588738139 5.171382527266 -1219.31186578407 -5.595978402675 -1219.53137198873 -0.219506204667 -1219.59285947754 -0.061487488812 -1219.61363261749 -0.020773139951 -1219.61581643020 -0.002183812704 -1219.61736692330 -0.001550493101 -1219.61793582954 -0.000568906241 -1219.61797868821 -0.000042858665 -1219.61799862577 -0.000019937568 -1219.61800197208 -0.000003346303 -1219.61792780573 0.000074166349 -1219.61792762059 0.000000185139 -1219.61792799879 -0.000000378200 -1219.61792800782 -0.000000009031 -1219.61792806688 -0.000000059057 -1219.61792808004 -0.000000013159 -1219.61792808103 -0.000000000997 -1219.61792808106 -0.000000000027 -1219.61792808107 -0.000000000011 -1219.61792808 22 1.215798356770e+03 -5.397038047956e+03 1.695182410869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23809114e+00 1.74279953e+00 2.05123250e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015427408 0.019735890 0.043499794 -0.095211801 0.004450436 0.008532879 0.052608761 -0.073215307 -0.034685007 0.013949607 -0.004770356 -0.007287495 0.034222095 0.055482657 0.020982194 0.012808228 0.004394675 0.001348413 -0.000847787 -0.016185769 -0.006200277 0.009976900 0.009073065 0.003642635 0.002119807 0.007534436 0.001900090 -0.016432007 -0.002587007 -0.004245206 -0.015546380 -0.003193254 -0.000556630 -0.018001406 0.002411157 0.001405473 -0.004112746 0.008774545 0.003974023 0.012228096 -0.009912569 -0.023245240 -0.002547525 -0.003293973 -0.003645428 0.005540438 0.001068785 0.004814533 0.004848093 -0.003877724 -0.010867278 0.011466902 -0.001865861 -0.001092638 -0.001142842 0.004756864 0.001791643 0.002540267 0.001888668 0.000525460 0.001581913 -0.000932713 -0.000513231 0.003959181 -0.000415560 -0.001078953 -0.001481589 0.001732216 0.000773681 -0.002679905 -0.000354364 0.000257678 0.000695369 0.000986437 0.002144594 0.001220602 -0.001177573 -0.002577419 0.003665135 -0.000507803 0.000401710 0.095211801 0.018912106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.63840338291 -1219.63845270826 -0.000049325348 -1219.63844831073 0.000004397526 -1219.63845342448 -0.000005113753 -1219.63845342649 -0.000000002012 -1219.63845358381 -0.000000157319 -1219.63845360237 -0.000000018555 -1219.63845360332 -0.000000000948 -1219.63845360338 -0.000000000065 -1219.63845360336 0.000000000017 -1219.63845360 10 1.214759519872e+03 -5.354982905206e+03 1.674866877345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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1.33389 -0.00252 -0.10666 1.72565 1.52495 -1.24083 -0.23140 -0.04181 0.00003 -0.05559 0.04471 -0.12611 -0.04559 -0.05502 0.00942 -0.11751 -0.01677 -0.08196 -0.01724 0.05326 -0.00227 -0.00282 -0.00819 -0.00541 -0.03936 0.00187 -0.04532 -0.00131 0.00199 -0.02803 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22402 0.97474 1.01003 1.08832 0.92951 1.80070 1.79977 1.78699 0.22733 0.22797 0.22871 0.89839 0.88058 0.72086 0.91133 0.92813 0.67077 1.13276 0.85882 0.99158 0.93055 0.87459 1.33345 1.07713 0.18330 0.44208 0.38006 1.13277 0.85881 0.99260 0.92967 1.23363 1.02077 1.02993 0.37317 0.27144 0.35242 1.15966 0.83039 0.87563 0.75807 0.97118 1.07550 0.89783 0.01799 0.21753 0.25970 1.15967 0.83046 0.89534 0.64871 0.95791 0.98617 0.96223 0.08173 0.16560 0.29112 1.17437 0.81393 0.75878 0.42972 0.91135 0.90261 0.79095 -0.14715 -0.26988 0.15286 1.17437 0.81390 0.75475 0.60958 0.91914 0.94279 0.75176 0.12164 0.20375 0.19074 1.17440 0.81392 0.76803 0.36629 0.91559 0.81845 0.83748 -0.18898 -0.07475 0.18955 1.17442 0.81401 0.75732 0.57158 0.93096 0.91299 0.75452 0.09892 0.14252 0.22038 1.17437 0.81403 0.76550 0.33930 0.84385 0.83539 0.90558 -0.03926 0.12157 -0.11015 1.17440 0.81405 0.75827 0.56415 0.96964 0.88498 0.75311 0.16239 0.08390 0.19461 1.17446 0.81399 0.77220 0.55154 0.91891 0.90518 0.74312 0.04624 0.23969 0.20283 1.17440 0.81413 0.75569 0.53330 0.92036 0.91636 0.77393 -0.02092 0.10520 0.22047 1.17450 0.81389 0.74399 0.69590 0.92003 0.82825 0.78089 0.07050 0.23734 0.00772 1.17440 0.81404 0.75627 0.55165 0.93213 0.78072 0.89406 0.05552 0.20854 0.17897 1.17439 0.81408 0.75553 0.51750 0.89933 0.79471 0.91963 0.01119 0.20059 0.12754 1.17441 0.81417 0.75646 0.51698 0.91390 0.78620 0.90764 -0.00433 0.22551 0.12067 1.17442 0.81417 0.75629 0.53264 0.94228 0.78148 0.87950 0.14506 0.19523 0.01139 0.50081 0.17273 0.51338 0.24401 0.50600 0.20330 0.51273 0.24179 0.51365 0.24318 0.51137 0.22888 0.51102 0.23282 0.51457 0.24790 0.51435 0.24739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N C C C C C C C C C C C C C H H H H H H H H H -0.051963 -0.204332 -0.195207 -0.063466 0.021049 0.482455 -0.482425 0.380016 -0.377618 0.349804 -0.359502 -0.368150 -0.192927 -0.273004 -0.346298 -0.214481 -0.211605 -0.232463 0.326461 0.242607 0.290704 0.245487 0.243169 0.259742 0.256160 0.237532 0.238257 0.00000 1.34308516e+00 1.80049925e+00 1.33852482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4138 4.5764 0.3402 5.7195 -106.1180 -110.5217 -110.2703 -18.7178 -10.4249 1.5881 2.8520 -1.5517 -1.3003 -18.7178 -10.4249 1.5881 113.6585 -17.0807 -34.7100 -23.5897 38.7498 11.5974 -12.6041 -25.0457 9.3265 16.1751 -7207.9794 -998.9308 -847.1774 -482.5598 -370.0778 -149.7152 -264.9155 -227.0789 -257.1916 -1512.1113 -1366.7491 -317.2409 -68.3749 -131.7828 -49.2491 0 -1219.6384536 6.161E-9 7.834E-5 2.1204,-1.1536654,-0.9667346,-13.9162204,-7.7506723,1.1807053 C01 [X(C13H9Cl1N2O2)] 1.3430852 1.8004993 0.1338525 @ 0.000028514 -0.000036905 -0.000060048 -0.000137568 0.000002842 -0.000003719 0.000067607 -0.000106711 -0.000054521 0.000074779 0.000125926 0.000041950 -0.000060116 -0.000086529 -0.000019064 0.000011729 0.000011358 0.000055287 -0.000093391 -0.000114202 -0.000062458 0.000249849 0.000411003 0.000142144 -0.000025732 0.000005367 0.000022208 -0.000050487 -0.000028929 0.000026192 -0.000084183 -0.000147681 -0.000049843 -0.000021973 -0.000096315 -0.000121201 0.000074425 0.000020602 0.000001233 -0.000056158 0.000054272 0.000106888 0.000075837 -0.000012339 -0.000007583 0.000018801 -0.000069697 -0.000154157 -0.000047809 -0.000013151 -0.000049562 -0.000010068 0.000034898 0.000089325 0.000013230 0.000008809 0.000002968 0.000003171 -0.000007621 -0.000004979 0.000010104 0.000013020 0.000005792 0.000013158 0.000013520 0.000019031 -0.000001821 -0.000002751 0.000006112 -0.000036123 0.000000657 0.000022343 0.000003245 0.000003151 0.000023151 -0.000011799 0.000011683 0.000002318 -0.000007220 0.000005724 0.000020195 251.60429999999985 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292085 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19104.inp" -scrdir="/scratch/" chk=000292085-Freq.chk nprocshared=4 mem=3GB #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 000292085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000079 0.064650 0.018322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.014255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.7180596831 206 480 206 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.60429999999985 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.772141 0.000000 7.649393 2.279648 0.000000 3.245135 6.464973 5.020826 0.000000 7.657297 1.291214 1.288985 5.224522 0.000000 4.368194 4.811237 4.194532 2.425373 3.790178 0.000000 5.317702 3.646128 2.775791 2.884023 2.491864 1.419372 0.000000 6.526310 2.382477 2.384662 4.285811 1.489092 2.429252 1.404392 0.000000 4.960898 5.010342 5.021261 3.700214 4.280311 1.421300 2.452492 2.791234 0.000000 2.846188 7.843939 6.266647 1.414142 6.586157 3.757087 4.293954 5.697220 4.907791 0.000000 6.959169 2.768095 3.653786 5.137581 2.496492 2.849234 2.473439 1.415290 2.446438 6.532870 0.000000 3.194451 6.141216 5.138878 1.307296 5.012505 1.476711 2.520672 3.792739 2.505074 2.402788 4.325720 0.000000 6.259948 4.176539 4.808538 4.886916 3.782309 2.463711 2.840758 2.424788 1.412482 6.186074 1.409205 3.807358 0.000000 1.834100 8.867145 7.398604 2.537921 7.640253 4.539118 5.285323 6.654908 5.477060 1.427050 7.346637 3.117858 6.823808 0.000000 4.144950 8.417238 6.627175 2.414906 7.138793 4.772366 5.067153 6.444529 5.997907 1.426336 7.414067 3.551682 7.207828 2.430680 0.000000 2.770453 10.191635 8.606671 3.810025 8.944011 5.926789 6.633068 8.017622 6.854304 2.479731 8.743880 4.486771 8.215395 1.407604 2.818681 0.000000 4.642529 9.804225 7.957154 3.725471 8.521316 6.102695 6.459378 7.843020 7.270862 2.474037 8.797772 4.792155 8.531786 2.810665 1.406751 2.444947 0.000000 4.100664 10.619538 8.860476 4.274372 9.340906 6.595325 7.139696 8.543975 7.645798 2.864652 9.394980 5.175061 8.981728 2.438765 2.444344 1.412834 1.415128 0.000000 5.329185 3.997099 2.461311 2.577609 2.716508 2.182237 1.093237 2.182257 3.445243 3.889745 3.464316 2.745223 3.933991 5.009110 4.459952 6.268043 5.839669 6.624492 0.000000 4.665764 6.083507 6.094302 4.011324 5.377002 2.179395 3.443487 3.887921 1.096693 5.002411 3.438417 2.708186 2.177587 5.348295 6.165599 6.662934 7.326754 7.546667 4.348537 0.000000 8.003012 2.417031 3.968697 6.203354 2.688323 3.941709 3.449899 2.172906 3.450624 7.605798 1.092976 5.418347 2.195862 8.428685 8.453219 9.826635 9.845329 10.469992 4.349035 4.360044 0.000000 2.802995 7.007391 6.186760 2.123739 5.951733 2.197494 3.482761 4.626294 2.672361 2.712412 4.897610 1.106177 4.082597 3.008019 3.936719 4.303545 4.987718 5.141929 3.834654 2.405025 5.976482 0.000000 6.902236 4.835794 5.778636 5.844481 4.664412 3.453381 3.935103 3.421027 2.177275 7.083374 2.170946 4.681147 1.094354 7.615469 8.145215 8.988133 9.434897 9.816095 5.028337 2.506960 2.534397 4.763093 0.000000 4.999256 7.863476 6.007596 2.570478 6.599830 4.694631 4.749969 6.052225 5.979079 2.156534 7.109416 3.718814 7.063775 3.412632 1.094401 3.912498 2.185447 3.444910 4.045724 6.295358 8.097666 4.301298 8.044044 0.000000 2.858792 10.983992 9.475216 4.699238 9.760474 6.638518 7.430214 8.784502 7.443543 3.461779 9.426206 5.219723 8.810897 2.167383 3.912263 1.093883 3.442225 2.184630 7.135328 7.145781 10.503784 4.891610 9.513304 5.005753 0.000000 5.737057 10.347250 8.414490 4.583800 9.072249 6.923612 7.161344 8.508345 8.123131 3.459391 9.523438 5.688411 9.338025 3.905411 2.169016 3.439332 1.094771 2.181947 6.465387 8.226717 10.543581 5.940867 10.261232 2.518151 4.352427 0.000000 4.942834 11.692527 9.892902 5.368713 10.410334 7.684543 8.230972 9.634992 8.712412 3.959255 10.488810 6.255624 10.059339 3.428639 3.440145 2.173161 2.187062 1.094626 7.695547 8.570600 11.564405 6.167957 10.876966 4.358286 2.512880 2.525360 0.000000 C13H9ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:18,17,13,9,11,16,15,7,12,6,8,14,10,1,4,5,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:27ClO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s2s3;;s6;s5s7;s6;s4;s8;s4s6;s9s11;s1s10;s10;s14;s15;s16s17;s7;s9;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7680123 0.1638780 0.1435628 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= 8515 NPrTT= 43769 LenC2= 7212 LenP2D= 23383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.08D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1219.24864501269 -1218.86524512817 0.383399884522 -1213.71374456469 5.151500563482 -1219.29494650216 -5.581201937472 -1218.01482876445 1.280117737713 -1219.61310410578 -1.598275341331 -1219.61912353349 -0.006019427706 -1219.62554089929 -0.006417365802 -1219.63743601703 -0.011895117741 -1219.63817132369 -0.000735306662 -1219.63837119931 -0.000199875620 -1219.63844007512 -0.000068875814 -1219.63847775180 -0.000037676681 -1219.63848814600 -0.000010394191 -1219.63845152995 0.000036616043 -1219.63845098549 0.000000544461 -1219.63845141051 -0.000000425023 -1219.63845149212 -0.000000081605 -1219.63845180812 -0.000000316001 -1219.63845181212 -0.000000003995 -1219.63845181220 -0.000000000087 -1219.63845181221 -0.000000000012 -1219.63845181223 -0.000000000015 -1219.63845181 23 1.214759657524e+03 -5.354983225639e+03 1.674867056619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746213. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.11D-14 1.19D-09 XBig12= 9.67D+02 1.74D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 7.95D+02 9.91D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.66D+00 1.13D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 1.25D-03 3.98D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 3.00D-07 5.42D-05. 19 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 3.56D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 5.62D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 420 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.028 -31.260 184.131 0.327 -1.450 85.584 607.579 -98.921 422.478 10.376 -13.401 146.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460S 2018-04-10T10:52:31.000+02:00 -100.71619 -18.80541 -18.80517 -14.21572 -14.02657 -9.98466 -9.98139 -9.97281 -9.96910 -9.95246 -9.94834 -9.94778 -9.94453 -9.94417 -9.93220 -9.92772 -9.92581 -9.92542 -9.19519 -7.02091 -7.00724 -7.00693 -1.11493 -0.95961 -0.88478 -0.82798 -0.81144 -0.77228 -0.75385 -0.72787 -0.69632 -0.68014 -0.65363 -0.62167 -0.57949 -0.56717 -0.55014 -0.52724 -0.50171 -0.49220 -0.47339 -0.46554 -0.45941 -0.44765 -0.44202 -0.42603 -0.41798 -0.41405 -0.40835 -0.39570 -0.37810 -0.36675 -0.35785 -0.34800 -0.34030 -0.33617 -0.32192 -0.30205 -0.28315 -0.27606 -0.27334 -0.26755 -0.26110 -0.24639 -0.24259 -0.23714 -0.20936 -0.14318 -0.11725 -0.06166 -0.05771 -0.04884 -0.03157 -0.01613 0.05071 0.07666 0.08064 0.09149 0.10365 0.10479 0.11363 0.12192 0.12874 0.13003 0.13398 0.14250 0.14843 0.17049 0.17672 0.18619 0.20189 0.20818 0.21865 0.22094 0.23326 0.24024 0.24670 0.25720 0.26267 0.27233 0.28352 0.29499 0.30237 0.30637 0.31423 0.31889 0.32566 0.33176 0.33701 0.34588 0.34733 0.35354 0.35426 0.36203 0.36827 0.37265 0.37694 0.38080 0.38382 0.39287 0.39965 0.40621 0.41351 0.42026 0.42920 0.44030 0.45611 0.46635 0.46706 0.48992 0.50487 0.52407 0.52961 0.53394 0.53698 0.55984 0.57676 0.58728 0.58880 0.59788 0.59920 0.60792 0.62011 0.64184 0.66419 0.66830 0.67102 0.68052 0.70025 0.71179 0.72454 0.73061 0.74414 0.79935 0.80931 0.82202 0.84532 0.88231 0.89937 0.90957 0.91931 0.93196 0.95153 0.95786 0.97690 0.99445 1.02231 1.03789 1.07629 1.08527 1.09441 1.13233 1.13973 1.18167 1.22173 1.24731 1.27733 1.32010 1.36623 1.43081 1.43287 1.50326 1.54278 1.74045 5.87223 5.89951 5.93059 8.82393 22.23231 22.30135 22.50244 22.51101 22.52309 22.55226 22.57925 22.62375 22.63875 22.64075 22.66722 22.74203 22.74964 31.33712 31.53680 41.44376 41.54929 217.73028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O N N C C C C C C C C C C C C C H H H H H H H H H -0.051917 -0.204334 -0.195213 -0.063476 0.021031 0.482494 -0.482473 0.380042 -0.377551 0.349933 -0.359514 -0.368215 -0.192982 -0.273060 -0.346307 -0.214468 -0.211655 -0.232429 0.326459 0.242583 0.290717 0.245466 0.243191 0.259738 0.256157 0.237539 0.238244 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 O N N C C C C C C C C C C C C C -0.051917 -0.204334 -0.195213 -0.063476 0.021031 0.482494 -0.156013 0.380042 -0.134968 0.349933 -0.068797 -0.122749 0.050209 -0.273060 -0.086569 0.041690 0.025883 0.005815 0.00000 1.41538145e+00 1.34579002e+00 -1.11752722e+00 3.16027917e+02 -3.12601976e+01 1.84131158e+02 3.26751708e-01 -1.45045184e+00 8.55836592e+01 -7.7224 -2.6806 0.0007 0.0012 0.0014 4.4357 17.2670 39.8236 47.0602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0813 39.8142 47.0589 59.6905 101.9188 136.0440 158.2481 171.3144 221.5706 245.0070 270.3501 290.0183 331.8103 377.0309 399.2298 428.2086 446.6144 474.5888 500.0215 538.9641 544.7667 555.5668 633.3066 654.0315 667.1931 686.4052 702.6043 715.5150 759.6888 768.6172 819.3769 828.8022 861.5745 926.4139 935.1037 946.0648 968.8655 983.2728 987.9222 991.1816 1004.7944 1013.2971 1035.1047 1074.0077 1087.5601 1119.5383 1167.8077 1175.4571 1179.2588 1215.9148 1240.7147 1255.2896 1275.1062 1354.0734 1364.2255 1377.1309 1405.8717 1425.9171 1436.6374 1451.2460 1480.7344 1557.9811 1578.8455 1589.5674 1613.2750 1626.5594 3004.9782 3133.1598 3142.0649 3155.5893 3161.9149 3168.0324 3179.0744 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