Gaussian 09 GINC-KIMIK2031 CBGUSER 000279127 EM64L-G09RevD.01 23-Mar-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 245.61959999999988 0 1 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,7,6,17,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4079.inp" -scrdir="/scratch/" chk=000279127.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 000279127 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 3 4 5 6 8 7 8 9 10 11 12 19 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 1.7235 1.3799 1.4133 1.3448 1.4527 1.3731 1.4659 1.4541 1.4071 1.4082 1.4052 1.405 1.0709 1.396 1.0908 1.3949 1.0937 1.3966 1.089 1.3971 1.0915 1.3973 1.0906 1.3979 1.0908 1.3992 1.089 1.3984 1.0893 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 2 2 2 6 3 3 7 4 4 9 5 5 11 4 4 5 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 8 8 7 8 8 9 10 10 11 12 12 5 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 13 14 14 16 28 28 108.0784 108.6384 115.7717 108.7119 135.5161 124.2269 109.1801 126.5928 119.8533 120.1817 119.965 119.9163 120.1682 119.9155 105.3912 129.2682 125.3388 120.1327 120.1216 119.7455 120.2313 119.6547 120.114 119.8317 120.145 120.0209 119.8428 119.913 120.2437 118.8375 120.5933 120.5692 118.7544 120.6283 120.6173 120.214 119.835 119.9508 120.1979 119.7702 120.0318 118.9527 118.9683 122.079 119.9968 119.9857 120.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 3 3 2 2 2 2 8 8 2 2 6 6 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 6 8 7 8 9 10 9 10 5 19 5 19 11 12 11 12 4 19 4 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 16 28 16 28 15 28 15 28 0.0124 179.8523 -0.002 179.8282 -0.0177 169.8571 -10.1956 -10.3398 169.6075 -0.0083 -179.5313 -179.821 0.6559 147.2787 -32.685 -32.9027 147.1336 0.0161 179.5635 -179.8251 -0.2777 179.8143 -0.3511 -0.1331 179.7014 -179.834 0.192 0.1132 -179.8608 179.7262 -0.8239 -0.31 179.1399 -179.6686 0.5865 0.3677 -179.3772 0.0551 -179.9996 -179.7801 0.1652 -0.0158 179.984 179.9581 -0.0422 0.0292 179.9005 -179.4214 0.4499 -0.1448 179.9734 179.5993 -0.2826 -179.9713 0.0442 0.0834 -179.9011 179.9516 -0.0639 -0.0481 179.9363 0.1943 -179.9435 -179.6767 0.1854 -0.1362 -179.9984 179.7453 -0.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7342 LenP2D= 24134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.70D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00707 0.01527 0.01773 0.01798 0.01810 0.02005 0.02033 0.02042 0.02057 0.02067 0.02073 0.02079 0.02102 0.02105 0.02108 0.02112 0.02120 0.02120 0.02121 0.02128 0.02133 0.02139 0.03788 0.04146 0.15557 0.15978 0.15997 0.16000 0.16000 0.16001 0.16002 0.16004 0.16024 0.16103 0.18853 0.20665 0.22002 0.22008 0.22049 0.23373 0.23631 0.24897 0.25000 0.25026 0.25064 0.25225 0.28413 0.30192 0.34382 0.34439 0.34653 0.34731 0.34736 0.34844 0.34900 0.34929 0.34944 0.35342 0.36730 0.37437 0.37872 0.40900 0.41428 0.41604 0.41642 0.41704 0.43445 0.44853 0.45067 0.45333 0.45901 0.46032 0.46110 0.47130 0.50251 0.51592 0.56773 RFO step: Lambda=-2.73963611D-07. 1 2 3 0.00194195 0.00000211 0.00000000 0.00000146 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.43939 2.75753 2.65977 2.57945 2.76425 2.62249 2.79202 2.72404 2.68768 2.68867 2.68371 2.68806 2.05289 2.66152 2.06932 2.66247 2.06712 2.66672 2.07038 2.66219 2.06860 2.66432 2.06650 2.66317 2.06655 2.67164 2.07022 2.67559 2.07011 2.07029 1.90040 1.82912 2.04320 1.89369 2.34629 2.09426 1.94711 2.24182 2.10402 2.10251 2.07666 2.10676 2.09976 2.07667 1.85445 2.21508 2.21365 2.10827 2.09820 2.07672 2.10638 2.08466 2.09214 2.10317 2.09796 2.08205 2.10104 2.07595 2.10620 2.07440 2.10685 2.10193 2.07589 2.10536 2.10193 2.09771 2.09015 2.09533 2.09999 2.08903 2.09416 2.07748 2.08094 2.12477 2.08778 2.09720 2.09821 0.00032 -3.14060 -0.00039 3.14033 -0.00014 -3.11872 0.02264 0.02471 -3.11711 0.00029 -3.13786 3.14016 0.00201 3.13228 -0.00991 -0.01065 3.13035 -0.00009 3.13806 -3.14044 -0.00229 -3.14142 0.00149 0.00039 -3.13988 -3.14146 0.00045 -0.00009 -3.14137 3.14071 -0.00131 -0.00030 3.14086 -3.14080 0.00023 0.00021 3.14124 -0.00050 -3.14150 3.13978 -0.00121 -0.00010 -3.14148 3.14118 -0.00020 0.00014 3.14136 -3.14103 0.00019 0.00004 3.14126 -3.14098 0.00024 -3.14137 0.00031 -0.00038 3.14131 -3.14151 -0.00001 -0.00014 3.14136 0.00011 -3.14153 -3.14110 0.00043 -0.00020 3.14144 -3.14142 0.00023 0.00004 0.00004 -0.00017 -0.00002 0.00005 -0.00005 -0.00002 0.00003 -0.00005 -0.00005 -0.00004 -0.00002 -0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00008 -0.00003 -0.00007 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00008 -0.00009 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00005 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00010 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 -0.00006 0.00013 0.00008 -0.00002 -0.00001 0.00003 -0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00011 -0.00004 -0.00009 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00009 -0.00006 -0.00013 0.00018 0.00001 -0.00015 0.00014 -0.00007 0.00005 0.00002 -0.00006 0.00007 -0.00001 0.00018 -0.00011 -0.00008 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00008 0.00005 -0.00002 0.00001 0.00001 -0.00017 0.00008 0.00010 -0.00015 0.00006 0.00008 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00014 -0.00014 0.00027 0.00000 -0.00001 0.00001 0.00027 -0.00012 0.00006 -0.00019 -0.00050 -0.00245 -0.00243 -0.00269 -0.00267 -0.00035 -0.00002 -0.00012 0.00020 -0.00333 -0.00337 -0.00297 -0.00301 0.00054 0.00022 0.00020 -0.00012 -0.00007 -0.00021 -0.00009 -0.00023 -0.00001 -0.00005 0.00001 -0.00003 -0.00008 -0.00033 -0.00004 -0.00029 0.00003 -0.00008 -0.00001 -0.00012 0.00010 -0.00001 0.00025 0.00014 0.00005 0.00001 0.00009 0.00004 0.00004 0.00000 0.00029 0.00025 0.00006 -0.00004 0.00017 0.00007 -0.00006 -0.00004 0.00005 0.00007 -0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00006 -0.00006 0.00004 0.00004 0.00027 -0.00019 -0.00014 0.00005 0.00005 -0.00011 -0.00012 0.00006 -0.00005 -0.00007 -0.00004 0.00001 -0.00002 0.00006 -0.00001 0.00007 0.00002 -0.00002 -0.00003 -0.00008 -0.00001 -0.00009 -0.00006 -0.00008 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00020 -0.00021 -0.00006 0.00004 0.00002 -0.00007 -0.00004 0.00012 0.00004 -0.00003 -0.00001 -0.00019 -0.00018 0.00038 -0.00002 -0.00004 0.00006 -0.00005 -0.00001 0.00006 0.00001 0.00016 -0.00017 0.00000 0.00004 -0.00004 -0.00017 0.00007 0.00010 -0.00014 0.00007 0.00007 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00014 -0.00012 0.00026 -0.00002 0.00003 -0.00001 -0.00042 0.00013 0.00039 0.00005 0.00030 -0.00149 -0.00149 -0.00183 -0.00183 -0.00020 -0.00049 0.00011 -0.00017 0.00499 0.00495 0.00470 0.00466 -0.00007 0.00021 0.00020 0.00048 -0.00009 -0.00016 -0.00009 -0.00016 0.00009 0.00011 0.00009 0.00011 -0.00004 0.00024 0.00000 0.00027 0.00005 0.00012 0.00001 0.00008 0.00002 0.00005 0.00010 0.00013 -0.00002 0.00004 -0.00005 0.00002 0.00000 0.00006 -0.00028 -0.00021 -0.00001 0.00011 -0.00009 0.00004 -0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00004 -0.00004 -0.00011 0.00000 -0.00005 -0.00007 -0.00011 0.00001 0.00006 -0.00012 -0.00007 0.00077 -0.00025 -0.00001 0.00013 0.00003 -0.00012 -0.00009 -0.00001 -0.00004 -0.00005 -0.00003 -0.00001 -0.00004 0.00009 -0.00001 0.00010 0.00001 -0.00005 -0.00005 -0.00009 -0.00003 -0.00019 -0.00010 -0.00017 -0.00008 -0.00005 -0.00004 -0.00003 -0.00001 -0.00003 -0.00005 0.00009 -0.00005 0.00008 -0.00003 -0.00005 -0.00010 0.00016 -0.00014 0.00001 0.00014 -0.00002 0.00004 -0.00003 -0.00001 -0.00029 0.00030 0.00001 -0.00009 0.00008 -0.00005 -0.00004 0.00009 0.00004 0.00008 -0.00012 -0.00002 0.00005 -0.00003 -0.00034 0.00015 0.00019 -0.00029 0.00013 0.00016 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00004 -0.00027 -0.00025 0.00053 -0.00002 0.00003 0.00000 -0.00015 0.00001 0.00044 -0.00014 -0.00020 -0.00395 -0.00392 -0.00452 -0.00450 -0.00055 -0.00051 -0.00001 0.00003 0.00166 0.00158 0.00173 0.00166 0.00048 0.00043 0.00040 0.00036 -0.00016 -0.00038 -0.00018 -0.00040 0.00008 0.00006 0.00010 0.00008 -0.00012 -0.00009 -0.00004 -0.00001 0.00008 0.00004 0.00000 -0.00004 0.00013 0.00005 0.00034 0.00027 0.00003 0.00005 0.00004 0.00006 0.00004 0.00007 0.00001 0.00004 0.00005 0.00007 0.00008 0.00011 -0.00008 0.00000 0.00000 0.00008 0.00000 -0.00008 -0.00002 -0.00010 0.00001 -0.00004 -0.00002 -0.00007 -0.00005 0.00000 -0.00007 -0.00003 3.44016 2.75728 2.65976 2.57958 2.76428 2.62237 2.79193 2.72403 2.68764 2.68862 2.68368 2.68806 2.05285 2.66161 2.06931 2.66257 2.06713 2.66667 2.07034 2.66210 2.06857 2.66413 2.06640 2.66300 2.06647 2.67158 2.07018 2.67556 2.07010 2.07026 1.90036 1.82921 2.04315 1.89377 2.34627 2.09421 1.94700 2.24197 2.10388 2.10251 2.07679 2.10674 2.09981 2.07664 1.85444 2.21479 2.21395 2.10828 2.09810 2.07680 2.10634 2.08462 2.09223 2.10321 2.09804 2.08193 2.10102 2.07600 2.10617 2.07406 2.10700 2.10212 2.07560 2.10549 2.10209 2.09770 2.09017 2.09532 2.10004 2.08902 2.09412 2.07720 2.08068 2.12530 2.08776 2.09722 2.09820 0.00018 -3.14058 0.00006 3.14019 -0.00034 -3.12267 0.01872 0.02019 -3.12161 -0.00026 -3.13836 3.14015 0.00204 3.13394 -0.00833 -0.00891 3.13201 0.00039 3.13850 -3.14004 -0.00193 -3.14158 0.00112 0.00022 -3.14027 -3.14138 0.00051 0.00001 -3.14128 3.14059 -0.00140 -0.00034 3.14085 -3.14073 0.00027 0.00021 3.14120 -0.00038 -3.14145 3.14013 -0.00094 -0.00007 -3.14143 3.14122 -0.00013 0.00018 3.14143 -3.14101 0.00023 0.00009 3.14133 -3.14090 0.00034 -3.14145 0.00032 -0.00038 3.14139 -3.14151 -0.00009 -0.00016 3.14126 0.00012 -3.14157 -3.14113 0.00037 -0.00025 3.14144 -3.14149 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000030 0.008944 0.001942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.243448e-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 R29 R30 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 3 4 5 6 8 7 8 9 10 11 12 19 13 20 14 21 15 22 16 23 17 24 17 25 18 26 18 27 28 1.82 1.4592 1.4075 1.365 1.4628 1.3878 1.4775 1.4415 1.4223 1.4228 1.4202 1.4225 1.0863 1.4084 1.095 1.4089 1.0939 1.4112 1.0956 1.4088 1.0947 1.4099 1.0935 1.4093 1.0936 1.4138 1.0955 1.4159 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 3 2 2 2 6 3 3 7 4 4 9 5 5 11 4 4 5 6 6 13 6 6 14 7 7 15 7 7 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 8 8 7 8 8 9 10 10 11 12 12 5 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 17 25 25 18 26 26 18 27 27 13 14 14 16 28 28 108.8851 104.8011 117.0667 108.5005 134.4328 119.9923 111.561 128.4467 120.5515 120.4647 118.9838 120.7082 120.3076 118.9843 106.2523 126.9146 126.8328 120.7947 120.2179 118.9874 120.6869 119.4422 119.8709 120.503 120.2042 119.2928 120.3808 118.943 120.6761 118.8546 120.7139 120.4315 118.9398 120.6282 120.432 120.19 119.7567 120.0533 120.3207 119.6927 119.9866 119.0308 119.229 121.7402 119.6212 120.1605 120.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 3 3 2 2 2 2 8 8 2 2 6 6 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 12 12 5 5 11 11 6 6 20 20 6 6 21 21 7 7 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 4 4 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 5 6 8 7 8 9 10 9 10 5 19 5 19 11 12 11 12 4 19 4 19 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 18 26 18 26 18 27 18 27 1 14 1 14 1 13 1 13 16 28 16 28 15 28 15 0.0184 -179.943 -0.0222 179.9276 -0.0081 -178.6898 1.2973 1.4155 -178.5974 0.0168 -179.7859 179.9179 0.1152 179.4663 -0.5676 -0.6101 179.356 -0.0051 179.7978 -179.934 -0.1311 -179.9901 0.0856 0.0226 -179.9016 -179.9924 0.0256 -0.0051 -179.9871 179.9494 -0.0752 -0.0172 179.9582 -179.9548 0.013 0.0119 179.9797 -0.0288 -179.9944 179.8964 -0.0693 -0.0056 -179.9933 179.9763 -0.0114 0.0081 179.9867 -179.9675 0.011 0.0025 179.9808 -179.9648 0.0136 -179.9874 0.0179 -0.0217 179.9837 -179.9955 -0.0008 -0.0078 179.9869 0.0064 -179.9967 -179.9721 0.0248 -0.0117 179.9914 -179.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,7,6,17,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.691801 0.000000 8.010600 1.379903 0.000000 5.952592 1.413289 2.260947 0.000000 8.192784 2.213304 1.344788 2.249325 0.000000 4.499850 2.427599 3.602906 1.452749 3.697347 0.000000 9.569797 3.627991 2.484986 3.674652 1.465948 5.101614 0.000000 6.996817 2.264473 2.282023 1.373080 1.454068 2.615744 2.608581 0.000000 3.987125 3.718470 4.731596 2.474990 4.501513 1.407117 5.754473 3.149494 0.000000 3.985968 2.784551 4.149563 2.480030 4.629557 1.408212 6.089658 3.817494 2.437717 0.000000 10.002690 4.651724 3.680107 4.378897 2.485600 5.691478 1.405172 3.108246 6.097088 6.813318 0.000000 10.610353 4.316404 3.002351 4.684333 2.488643 6.125672 1.405047 3.802033 6.883777 6.983942 2.432684 0.000000 2.693415 4.851675 5.992913 3.755376 5.872306 2.429227 7.147407 4.540646 1.396033 2.811323 7.469410 8.264936 0.000000 2.694106 4.176484 5.542858 3.758597 5.970847 2.430383 7.420204 5.028295 2.813373 1.394881 8.066008 8.348093 2.445732 0.000000 11.370881 5.955092 4.863786 5.759065 3.765050 7.078889 2.424324 4.480664 7.440203 8.202622 1.396570 2.800646 8.806034 9.460450 0.000000 11.907137 5.698756 4.376361 5.994120 3.767628 7.431487 2.424821 4.985448 8.095123 8.344860 2.801090 1.397114 9.487728 9.701606 2.422713 0.000000 1.723452 5.009948 6.306961 4.229143 6.470327 2.776399 7.854282 5.295508 2.404844 2.403319 8.328184 8.890857 1.397347 1.397924 9.705068 10.190439 0.000000 12.254403 6.395510 5.145982 6.446440 4.265633 7.844720 2.799695 5.261142 8.338983 8.883149 2.423774 2.423396 9.729437 10.200472 1.399153 1.398399 10.556635 0.000000 7.125792 3.312175 3.304916 2.212181 2.250031 3.093180 2.962973 1.070938 3.153368 4.440621 3.015553 4.246519 4.511588 5.491756 4.310227 5.242403 5.496519 5.269942 0.000000 4.849510 4.082205 4.836403 2.696297 4.305374 2.170292 5.370349 2.865092 1.090750 3.427043 5.532316 6.554560 2.156302 3.904116 6.808773 7.659418 3.395868 7.770924 2.521252 0.000000 4.855434 2.414851 3.759872 2.697035 4.530821 2.168681 5.981522 4.051028 3.426422 1.093667 6.848604 6.730683 3.904950 2.161617 8.209032 8.111983 3.399956 8.767246 4.863313 4.327656 0.000000 9.388153 4.655262 3.949662 4.113655 2.703291 5.271404 2.167313 2.831270 5.517390 6.454383 1.088966 3.420600 6.840190 7.618142 2.158248 3.890014 7.761702 3.410196 2.493118 4.898550 6.618423 0.000000 10.501730 4.036563 2.744679 4.669002 2.705229 6.070182 2.166818 4.062541 6.965618 6.765957 3.421441 1.091500 8.303422 8.135348 3.892124 2.163208 8.796079 3.413655 4.697630 6.774078 6.395445 4.322296 0.000000 2.843800 5.829357 6.893607 4.637897 6.627616 3.421853 7.806103 5.226948 2.165150 3.901811 7.991735 8.962200 1.090550 3.430580 9.273949 10.119055 2.166080 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4.420347 4.480748 5.498832 4.342438 5.428562 5.491378 5.403570 0.000000 4.953987 4.127927 4.935863 2.734950 4.319137 2.188516 5.404316 2.879898 1.095039 3.448231 5.432399 6.739912 2.162769 3.926179 6.762609 7.848070 3.416097 7.864409 2.462431 0.000000 4.965262 2.455096 3.887598 2.719636 4.604590 2.179657 6.067406 4.099452 3.441838 1.093873 7.026651 6.757395 3.926823 2.171814 8.389728 8.163199 3.421582 8.895066 4.891568 4.353224 0.000000 9.488179 4.797129 4.102136 4.160465 2.744954 5.288259 2.186940 2.772731 5.388187 6.602244 1.095599 3.446747 6.734389 7.744544 2.169019 3.918778 7.781406 3.436186 2.290493 4.630532 6.866132 0.000000 10.753427 3.969724 2.519242 4.718140 2.716436 6.153816 2.174571 4.157609 7.154873 6.790800 3.436940 1.094656 8.504578 8.199364 3.920478 2.180924 8.943261 3.445971 4.898721 7.031597 6.342965 4.347391 0.000000 2.919937 5.888634 7.015484 4.683444 6.656906 3.455029 7.851702 5.255060 2.180081 3.926453 7.929658 9.142320 1.093542 3.450153 9.251486 10.306260 2.178415 10.361486 4.958244 2.497682 5.020325 7.104957 9.321015 0.000000 2.924047 4.875039 6.332937 4.682339 6.855002 3.454433 8.331594 6.018018 3.924711 2.179652 9.104551 9.166021 3.450280 1.093572 10.508283 10.558946 2.177896 11.173685 6.520928 5.019677 2.510870 8.735181 8.824739 4.348284 0.000000 11.972134 6.918993 5.887427 6.531365 4.690559 7.747239 3.448012 5.162360 7.874689 9.019018 2.173964 3.921377 9.207282 10.207819 1.095513 3.440303 10.272221 2.179493 4.781331 7.078470 9.177653 2.490943 5.015976 9.518688 11.175958 0.000000 13.013027 6.387434 4.930321 6.913328 4.684754 8.376060 3.446759 6.031826 9.187599 9.173142 3.918688 2.171069 10.584914 10.572548 3.439467 1.095457 11.192993 2.180612 6.460421 8.849566 8.808656 5.014234 2.509898 11.282814 11.262138 4.347266 0.000000 13.541156 7.547766 6.209574 7.622191 5.415977 9.019722 3.938509 6.414540 9.483492 10.094833 3.441695 3.442610 10.880960 11.420403 2.180673 2.183177 11.756116 1.095550 6.421754 8.873726 9.987035 4.339289 4.352362 11.370608 12.269008 2.512838 2.514753 0.000000 1.7008079 0.1207555 0.1127522 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7297 LenP2D= 23921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.39D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1166.31452433373 -1166.36170952586 -0.047185192123 -1166.48598377858 -0.124274252726 -1166.09239478673 0.393588991849 -1166.52050721525 -0.428112428518 -1166.56213098683 -0.041623771582 -1166.56320563904 -0.001074652206 -1166.56328219804 -0.000076559004 -1166.56330216238 -0.000019964344 -1166.56330694873 -0.000004786346 -1166.56337957922 -0.000072630485 -1166.56337950316 0.000000076059 -1166.56337955860 -0.000000055442 -1166.56337981902 -0.000000260423 -1166.56337983992 -0.000000020895 -1166.56337984048 -0.000000000564 -1166.56337984052 -0.000000000039 -1166.56337984055 -0.000000000027 -1166.56337984 18 1.162617455559e+03 -5.144024319689e+03 1.611269288936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47330868e-01 -1.15252395e+00 1.36203994e-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 28 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.045344845 -0.007267930 0.000806980 0.024949234 -0.008551068 0.001288507 -0.047656679 0.028410545 -0.002259644 0.014611351 0.000563555 -0.000474105 0.017653287 -0.017383176 0.001895148 -0.010751574 -0.000333639 0.000145216 0.010118154 0.008115636 -0.000421643 -0.012641815 0.008643208 -0.002447348 -0.002018714 -0.005962597 0.001128997 -0.002241962 0.009993848 -0.002243362 0.003902232 -0.005081852 -0.001037061 -0.000144530 0.009060161 0.002694590 -0.002502189 -0.008084967 0.002052678 0.000884283 0.006835765 -0.001745642 -0.002353028 -0.009499734 -0.003776531 -0.005391810 0.007662171 0.004015915 -0.020971337 0.003935360 -0.000515037 -0.010786376 -0.003388583 -0.000066398 0.001691936 -0.010988728 0.001418918 -0.001393380 -0.002170966 0.000988146 -0.000114356 -0.000227679 0.000015307 0.003076497 -0.002393233 -0.002325024 0.002110314 0.001334002 0.000632933 0.001478680 -0.001663256 0.000531536 0.001705504 0.001004331 -0.000386745 -0.001334258 -0.003807915 -0.001843296 -0.002812752 0.002498440 0.001829723 -0.004411559 -0.001251698 0.000097241 0.047656679 0.010165615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.57590597626 -1166.57594603433 -0.000040058070 -1166.57594553152 0.000000502811 -1166.57594624818 -0.000000716660 -1166.57594628227 -0.000000034095 -1166.57594629868 -0.000000016406 -1166.57594629913 -0.000000000446 -1166.57594629916 -0.000000000039 -1166.57594629918 -0.000000000016 -1166.57594630 9 1.161770477207e+03 -5.111547034002e+03 1.595551094978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713886 -18.851394 -14.055000 -9.988108 -9.982773 -9.959028 -9.950276 -9.938278 -9.936994 -9.935146 -9.935042 -9.932919 -9.928442 -9.920637 -9.918102 -9.917644 -9.915912 -9.913980 -9.192893 -7.018649 -7.005004 -7.004500 -1.043865 -0.827731 -0.817715 -0.786562 -0.777085 -0.740348 -0.707188 -0.691892 -0.688278 -0.681885 -0.593809 -0.587451 -0.573460 -0.558102 -0.536709 -0.519683 -0.500723 -0.465764 -0.445049 -0.439867 -0.436258 -0.419923 -0.416819 -0.410730 -0.403882 -0.394953 -0.384555 -0.382463 -0.367030 -0.348454 -0.347039 -0.344494 -0.329853 -0.317843 -0.312588 -0.312418 -0.288320 -0.278857 -0.263120 -0.262591 -0.254910 -0.237434 -0.225897 -0.214390 -0.098802 -0.073075 -0.063541 -0.047266 -0.024405 -0.012035 0.011360 0.024085 0.068005 0.083507 0.088996 0.098190 0.104206 0.108088 0.123727 0.125265 0.133588 0.137432 0.148347 0.158394 0.161676 0.180863 0.186894 0.198873 0.202565 0.205901 0.215309 0.219912 0.234839 0.242735 0.253174 0.260464 0.270371 0.273960 0.282384 0.286421 0.297379 0.304396 0.308800 0.309546 0.318875 0.326466 0.334189 0.339385 0.343486 0.348476 0.354867 0.367009 0.367483 0.372030 0.374771 0.377367 0.380431 0.391496 0.393032 0.400235 0.403024 0.406660 0.419446 0.419755 0.433819 0.442564 0.445924 0.460257 0.470124 0.471925 0.480842 0.496303 0.510642 0.519974 0.549129 0.553112 0.572700 0.586412 0.590141 0.591716 0.608735 0.615936 0.622574 0.653315 0.657461 0.678422 0.678555 0.700607 0.703260 0.722595 0.736644 0.737792 0.747961 0.774959 0.817471 0.863968 0.890280 0.897252 0.910480 0.922864 0.947402 0.958460 0.963494 0.988053 1.008493 1.025023 1.029856 1.043620 1.052887 1.097968 1.132473 1.136951 1.149690 1.192344 1.219788 1.230698 1.266729 1.295167 1.334913 1.381176 1.423691 1.450345 1.486451 1.765550 5.864230 5.896014 5.899023 8.799400 22.229606 22.394169 22.455459 22.503322 22.544638 22.546133 22.558980 22.597039 22.641633 22.672490 22.676577 22.713426 22.730408 22.759000 22.773789 31.494771 41.506054 217.701602 137.016882 29.115638 22.047401 15.953227 15.956537 15.951956 15.953783 15.954434 15.954622 15.954511 15.954096 15.954456 15.952388 15.954445 15.955441 15.956201 15.955662 15.954418 21.398102 20.479071 20.497471 20.497697 2.401121 1.809158 2.013557 1.924391 1.941368 1.966469 1.618211 1.740029 1.721045 1.880507 1.611455 1.739400 1.568347 1.536164 1.671654 1.466044 1.215382 1.304791 1.491282 1.492117 1.485383 1.451091 1.418965 1.451270 1.201768 1.584046 1.281247 1.404885 1.084222 1.927968 1.816174 1.076551 1.640803 1.591037 1.565812 1.393555 1.521435 2.383185 1.771203 2.056183 1.157960 1.143947 1.379343 1.616275 1.804471 1.474871 1.421035 1.389030 2.649502 1.792672 3.042122 1.675872 1.341434 1.228511 1.798763 2.038717 1.280909 1.795212 1.148748 1.296321 1.262125 1.292981 1.414831 1.488413 1.323549 1.298794 1.067564 0.982498 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57.396523 57.397029 57.398100 57.391389 57.382767 57.379848 80.065163 105.840613 561.923809 1.161770477207D+03 PT2194.400S 2018-03-23T03:35:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.000840 -0.203465 -0.045197 0.241021 0.072317 0.321931 0.366047 -0.499347 -0.359156 -0.336133 -0.387602 -0.384892 -0.219646 -0.219575 -0.243782 -0.228990 -0.155455 -0.236342 0.272333 0.239065 0.275852 0.241687 0.266012 0.259192 0.260619 0.233292 0.235281 0.235774 0.00000 -9.95903 -9.95028 -9.93828 -9.93699 -9.93515 -9.93504 -9.93292 -9.92844 -9.92064 -9.91810 -9.91764 -9.91591 -9.91398 -9.19289 -7.01865 -7.00500 -7.00450 -1.04387 -0.82773 -0.81771 -0.78656 -0.77708 -0.74035 -0.70719 -0.69189 -0.68828 -0.68189 -0.59381 -0.58745 -0.57346 -0.55810 -0.53671 -0.51968 -0.50072 -0.46576 -0.44505 -0.43987 -0.43626 -0.41992 -0.41682 -0.41073 -0.40388 -0.39495 -0.38456 -0.38246 -0.36703 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0.56093 -1.07345 0.35447 -0.15311 -0.02466 0.46329 -0.20121 0.03265 0.12361 -0.43733 -0.26981 -0.80651 -0.44943 0.49163 0.07405 -0.52233 0.07223 0.20889 -0.08707 0.12255 -0.22021 -0.19537 3.01771 0.63247 1.09199 -0.15791 0.62816 0.57795 1.51317 2.12078 0.26660 -1.21038 -0.35223 0.74737 -1.85915 0.11212 -0.00003 -0.00059 0.00175 0.00124 -0.04653 -0.06073 0.03281 0.09132 0.00556 -0.00221 0.04115 -0.05683 0.03262 0.00507 0.00842 0.07822 0.03145 0.01439 -0.01158 -0.00777 0.00102 0.00027 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22402 0.97465 1.01029 1.08909 0.92836 1.78229 1.80287 1.80232 0.22884 0.22722 0.22786 0.66352 0.92577 0.91225 0.56935 0.95618 0.97621 1.13261 0.85894 0.97580 0.91998 0.98319 1.12790 1.23434 0.24683 0.29799 0.44853 1.16037 0.82955 0.93976 0.85570 0.69019 1.08783 0.93420 0.04788 0.22597 0.29721 1.17445 0.81372 0.77684 0.37640 0.95371 0.76124 0.81989 -0.13017 -0.00288 0.20537 1.17440 0.81376 0.77254 0.41426 0.93974 0.85423 0.78804 -0.10417 0.00125 0.23519 1.17431 0.81388 0.75253 0.46373 0.89252 0.92833 0.80027 -0.10704 -0.24951 0.21835 1.17434 0.81385 0.75344 0.46427 0.89062 0.92786 0.79003 -0.11288 -0.24597 0.21375 1.17423 0.81404 0.73914 0.56768 0.88238 0.95057 0.83151 0.04634 0.19301 0.26871 1.17438 0.81401 0.75192 0.56167 0.92557 0.92537 0.76035 0.07979 0.11900 0.23745 1.17438 0.81401 0.75356 0.55839 0.91402 0.94835 0.74786 0.03249 0.16656 0.22655 1.17438 0.81400 0.75108 0.56107 0.93255 0.92002 0.75999 0.08276 0.11746 0.24744 1.17438 0.81401 0.75326 0.56219 0.91808 0.94790 0.74490 0.03480 0.17941 0.22494 1.17438 0.81406 0.75222 0.52832 0.91078 0.93643 0.77089 -0.01440 0.11618 0.22850 1.17438 0.81406 0.75205 0.53963 0.93195 0.91805 0.76758 0.05631 0.03545 0.22785 1.17441 0.81411 0.75391 0.53154 0.91344 0.93846 0.75393 -0.01040 0.13406 0.24395 1.17441 0.81413 0.75440 0.53449 0.92945 0.92586 0.74958 0.05817 0.04665 0.24484 1.17452 0.81397 0.75218 0.64393 0.75763 0.95090 0.81969 -0.04005 -0.00924 0.24825 1.17443 0.81415 0.75709 0.53086 0.93928 0.91210 0.74668 0.14110 -0.02224 0.24092 0.51081 0.24143 0.51569 0.25082 0.51093 0.21306 0.51818 0.26233 0.51228 0.21569 0.51110 0.22947 0.51092 0.22838 0.51583 0.25503 0.51557 0.25271 0.51547 0.25198 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.044921 -0.226135 -0.068661 0.251436 0.110766 0.312632 0.330687 -0.467626 -0.349513 -0.336168 -0.360748 -0.353876 -0.217345 -0.217311 -0.247411 -0.231990 -0.111772 -0.234374 0.247763 0.233493 0.276015 0.219491 0.272022 0.259427 0.260702 0.229141 0.231725 0.232550 0.00000 -5.68246375e-01 -1.13574097e+00 -4.64920930e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4443 -2.8868 -0.1182 3.2301 -105.4443 -102.4159 -117.2034 5.1045 0.0998 0.9595 2.9102 5.9386 -8.8488 5.1045 0.0998 0.9595 -315.3167 -7.0611 -7.2612 -37.7194 23.6633 1.0074 -37.4286 9.1347 -3.7790 0.5274 -10608.6156 -843.6633 -131.9472 234.3928 41.6901 118.6583 -16.7576 49.3504 -25.2233 -1740.4681 -1958.8907 -185.9147 14.1737 15.2812 26.0356 0 -1166.5759463 8.452E-9 6.318E-5 2.1636944,4.4151937,-6.5788881,3.7950344,0.0741848,0.7133927 C01 [X(C15H10Cl1N1O1)] -0.5682464 -1.135741 -0.0464921 @ 0.000038721 -0.000008114 0.000001125 0.000134488 -0.000136716 -0.000027028 -0.000028588 -0.000032496 0.000007327 -0.000214231 0.000204750 0.000095294 -0.000052805 0.000051842 0.000031823 0.000125525 -0.000049112 -0.000017019 -0.000006750 -0.000020332 -0.000003669 0.000056004 -0.000095309 -0.000102464 -0.000061841 0.000044704 0.000032887 -0.000073123 -0.000033230 -0.000037810 0.000020766 0.000033053 0.000016668 -0.000023531 -0.000010221 -0.000017602 0.000158049 -0.000049328 0.000002415 0.000157633 -0.000002810 -0.000009406 -0.000002690 0.000012533 0.000003224 0.000044833 -0.000008541 0.000000965 -0.000258226 0.000037696 0.000004167 0.000013937 -0.000012002 0.000004529 0.000041143 0.000038574 -0.000000376 -0.000002968 0.000016579 0.000015962 -0.000011305 -0.000000118 -0.000008792 -0.000032432 0.000003273 0.000008587 -0.000014730 -0.000008411 -0.000008575 -0.000013961 0.000031019 0.000008215 -0.000018770 -0.000022150 -0.000006805 0.000004548 0.000017368 0.000013991 0.000005379 -0.000009570 -0.000010607 0.000014926 0.000007069 0.000002976 245.61959999999988 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,7,6,17,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000279127 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.61959999999988 0 1 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,7,6,17,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4735.inp" -scrdir="/scratch/" chk=000279127-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 000279127 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000063 0.051800 0.015186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.297133e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.6495109484 208 484 208 66 66 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,7,6,17,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.855973 0.000000 8.251279 1.459222 0.000000 6.099816 1.407489 2.332357 0.000000 8.347710 2.238345 1.364984 2.263522 0.000000 4.637038 2.448346 3.698492 1.462777 3.717906 0.000000 9.739460 3.656587 2.462188 3.708358 1.477473 5.139936 0.000000 7.140314 2.268590 2.321052 1.387763 1.441501 2.628284 2.628571 0.000000 4.100960 3.758680 4.836533 2.505508 4.521402 1.422259 5.793526 3.166027 0.000000 4.103514 2.824854 4.272845 2.504880 4.685390 1.422785 6.159767 3.856690 2.451168 0.000000 10.144651 4.745094 3.754834 4.427063 2.518488 5.726824 1.420158 3.100396 6.062574 6.930820 0.000000 10.844421 4.307217 2.878029 4.744805 2.515448 6.207501 1.422462 3.887597 7.028521 7.045831 2.449086 0.000000 2.791221 4.909352 6.118181 3.799030 5.908482 2.461202 7.200365 4.572040 1.408416 2.832957 7.451788 8.421326 0.000000 2.793497 4.233642 5.680967 3.798341 6.035499 2.460781 7.499676 5.076954 2.831181 1.408921 8.177109 8.436013 2.462609 0.000000 11.536822 6.050112 4.920202 5.827257 3.812946 7.137931 2.458195 4.511017 7.444783 8.332028 1.411170 2.825867 8.823090 9.587144 0.000000 12.153497 5.710858 4.286691 6.069224 3.808135 7.525999 2.456618 5.081066 8.247067 8.425211 2.823233 1.408769 9.652496 9.806058 2.445840 0.000000 1.820049 5.077048 6.449721 4.279768 6.529361 2.816991 7.929126 5.344202 2.426523 2.427499 8.382942 9.024416 1.409896 1.409287 9.784573 10.336278 0.000000 12.475134 6.459629 5.138576 6.530524 4.320427 7.934695 2.842959 5.339303 8.434529 8.999938 2.448808 2.450146 9.837106 10.328437 1.413769 1.415860 10.683444 0.000000 7.209670 3.322508 3.362424 2.217433 2.266186 3.069344 3.025122 1.086342 3.109741 4.447981 2.981347 4.420346 4.480749 5.498832 4.342437 5.428561 5.491378 5.403569 0.000000 4.953987 4.127927 4.935864 2.734951 4.319138 2.188516 5.404317 2.879898 1.095039 3.448230 5.432399 6.739913 2.162768 3.926179 6.762610 7.848070 3.416097 7.864410 2.462432 0.000000 4.965263 2.455096 3.887598 2.719636 4.604590 2.179657 6.067406 4.099452 3.441839 1.093873 7.026650 6.757395 3.926822 2.171814 8.389728 8.163199 3.421582 8.895066 4.891568 4.353224 0.000000 9.488179 4.797128 4.102136 4.160464 2.744954 5.288259 2.186939 2.772730 5.388187 6.602243 1.095599 3.446747 6.734388 7.744543 2.169020 3.918778 7.781405 3.436186 2.290492 4.630532 6.866131 0.000000 10.753427 3.969723 2.519241 4.718139 2.716435 6.153816 2.174571 4.157608 7.154873 6.790799 3.436939 1.094656 8.504577 8.199363 3.920477 2.180924 8.943260 3.445971 4.898720 7.031596 6.342964 4.347390 0.000000 2.919938 5.888634 7.015485 4.683445 6.656907 3.455030 7.851702 5.255060 2.180081 3.926453 7.929658 9.142320 1.093543 3.450153 9.251487 10.306260 2.178415 10.361486 4.958245 2.497682 5.020325 7.104957 9.321014 0.000000 2.924047 4.875039 6.332937 4.682340 6.855003 3.454433 8.331594 6.018019 3.924711 2.179652 9.104550 9.166021 3.450280 1.093573 10.508283 10.558946 2.177897 11.173685 6.520928 5.019677 2.510870 8.735181 8.824739 4.348285 0.000000 11.972135 6.918993 5.887427 6.531365 4.690560 7.747240 3.448011 5.162360 7.874690 9.019019 2.173964 3.921377 9.207282 10.207819 1.095514 3.440303 10.272222 2.179493 4.781331 7.078471 9.177653 2.490944 5.015976 9.518688 11.175958 0.000000 13.013028 6.387435 4.930321 6.913328 4.684754 8.376061 3.446759 6.031826 9.187599 9.173142 3.918688 2.171070 10.584913 10.572548 3.439467 1.095457 11.192994 2.180613 6.460420 8.849567 8.808656 5.014235 2.509898 11.282814 11.262138 4.347266 0.000000 13.541156 7.547766 6.209573 7.622191 5.415977 9.019723 3.938509 6.414540 9.483493 10.094833 3.441695 3.442610 10.880960 11.420402 2.180673 2.183176 11.756116 1.095550 6.421754 8.873726 9.987035 4.339290 4.352362 11.370609 12.269008 2.512838 2.514753 0.000000 C15H10ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.61959999999988 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,8,7,6,17,5,4,1,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:28ClON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s4s5;s6;s6;s7;s7;s9;s10;s11;s12;s1s13s14;s15s16;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7008081 0.1207555 0.1127522 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= 8778 NPrTT= 44958 LenC2= 7297 LenP2D= 23921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.39D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1166.34673401372 -1166.37725273166 -0.030518717936 -1166.49567267735 -0.118419945691 -1166.15021130068 0.345461376666 -1166.54074921315 -0.390537912465 -1166.57458246401 -0.033833250861 -1166.57579462418 -0.001212160174 -1166.57589850867 -0.000103884481 -1166.57591617589 -0.000017667225 -1166.57592291115 -0.000006735255 -1166.57595699886 -0.000034087714 -1166.57595682242 0.000000176436 -1166.57595703371 -0.000000211283 -1166.57595731560 -0.000000281892 -1166.57595734765 -0.000000032052 -1166.57595734867 -0.000000001023 -1166.57595734884 -0.000000000162 -1166.57595734883 0.000000000004 -1166.57595734880 0.000000000035 -1166.57595735 19 1.161770426248e+03 -5.111546888556e+03 1.595550994010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810835. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 8.63D+02 1.59D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 1.64D+02 3.21D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 9.29D-01 1.39D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 9.71D-04 4.76D-03. 75 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 2.14D-07 4.00D-05. 20 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 2.14D-11 4.16D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 3.76D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.022 -2.087 169.310 0.022 0.267 68.238 613.360 -4.316 403.151 0.001 0.425 100.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1566.700S 2018-03-23T03:42:39.000+01:00 -100.71388 -18.85140 -14.05500 -9.98811 -9.98277 -9.95903 -9.95027 -9.93828 -9.93699 -9.93514 -9.93505 -9.93292 -9.92845 -9.92064 -9.91811 -9.91765 -9.91592 -9.91398 -9.19289 -7.01865 -7.00500 -7.00450 -1.04387 -0.82773 -0.81772 -0.78656 -0.77709 -0.74035 -0.70719 -0.69189 -0.68828 -0.68189 -0.59381 -0.58745 -0.57346 -0.55810 -0.53671 -0.51968 -0.50072 -0.46577 -0.44505 -0.43987 -0.43626 -0.41992 -0.41682 -0.41073 -0.40388 -0.39495 -0.38456 -0.38246 -0.36703 -0.34845 -0.34704 -0.34450 -0.32985 -0.31785 -0.31259 -0.31242 -0.28832 -0.27886 -0.26312 -0.26259 -0.25491 -0.23744 -0.22590 -0.21439 -0.09880 -0.07308 -0.06354 -0.04727 -0.02440 -0.01204 0.01136 0.02408 0.06800 0.08350 0.08900 0.09819 0.10420 0.10808 0.12372 0.12526 0.13359 0.13743 0.14834 0.15839 0.16168 0.18086 0.18689 0.19888 0.20256 0.20589 0.21531 0.21991 0.23484 0.24272 0.25315 0.26043 0.27037 0.27395 0.28236 0.28642 0.29737 0.30440 0.30881 0.30954 0.31888 0.32646 0.33418 0.33939 0.34348 0.34847 0.35487 0.36701 0.36749 0.37203 0.37477 0.37736 0.38043 0.39149 0.39302 0.40022 0.40302 0.40667 0.41944 0.41975 0.43382 0.44256 0.44592 0.46025 0.47012 0.47192 0.48084 0.49630 0.51062 0.51997 0.54913 0.55311 0.57270 0.58641 0.59013 0.59172 0.60874 0.61594 0.62257 0.65331 0.65750 0.67842 0.67855 0.70060 0.70326 0.72260 0.73666 0.73779 0.74796 0.77496 0.81747 0.86396 0.89027 0.89724 0.91048 0.92286 0.94740 0.95846 0.96349 0.98803 1.00849 1.02501 1.02985 1.04362 1.05286 1.09796 1.13246 1.13694 1.14968 1.19234 1.21978 1.23070 1.26673 1.29515 1.33491 1.38117 1.42368 1.45034 1.48645 1.76554 5.86423 5.89602 5.89902 8.79940 22.22961 22.39417 22.45546 22.50332 22.54464 22.54613 22.55898 22.59704 22.64163 22.67249 22.67658 22.71342 22.73041 22.75900 22.77379 31.49477 41.50605 217.70160 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.044926 -0.226134 -0.068648 0.251466 0.110739 0.312658 0.330699 -0.467617 -0.349480 -0.336230 -0.360747 -0.353887 -0.217318 -0.217342 -0.247427 -0.231981 -0.111789 -0.234361 0.247749 0.233463 0.276032 0.219493 0.272032 0.259420 0.260708 0.229156 0.231724 0.232547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C C C C C C C -0.044926 -0.226134 -0.068648 0.251466 0.110739 0.312658 0.330699 -0.219868 -0.116017 -0.060198 -0.141254 -0.081855 0.042101 0.043366 -0.018272 -0.000257 -0.111789 -0.001814 0.00000 -5.44245811e-01 1.14830440e+00 -1.52483869e-02 3.65022343e+02 -2.08726750e+00 1.69310079e+02 2.24589894e-02 2.66878628e-01 6.82377834e+01 -0.0021 -0.0005 0.0018 1.3156 2.2060 13.4437 22.6840 30.6987 56.0691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7144 30.6531 56.0512 56.7269 96.8730 153.0474 172.4061 204.0077 267.5694 276.7560 354.4545 357.9240 391.9605 399.9763 405.4926 472.0077 490.2554 496.9157 516.2117 616.0504 623.5525 636.4852 673.9986 679.9112 697.5824 715.4076 717.1746 779.7886 825.8145 830.4965 847.0043 853.9075 855.3935 916.2926 928.3911 933.4484 956.6716 977.1135 984.2435 989.7217 992.4729 1004.5829 1010.0769 1025.7628 1068.5490 1076.3615 1090.4782 1112.2981 1175.5676 1189.9428 1193.1774 1221.4825 1242.6755 1299.1143 1305.9009 1354.9114 1371.0783 1388.6733 1403.9251 1421.0519 1449.5603 1471.0404 1512.1062 1569.0882 1582.1001 1592.4280 1612.8061 1619.1935 3127.6589 3135.6046 3146.9270 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1.7684 2.9909 5.2985 11.0232 4.2732 3.5697 3.1878 3.0948 4.7432 10.2929 10.7254 9.6810 10.0153 9.3460 6.2530 6.3034 6.3543 6.3814 6.4471 6.4079 6.5208 6.5062 6.5400 6.8098 0.4793 0.2497 2.2960 1.6448 0.0140 2.7470 0.1132 1.2026 0.9861 0.0074 0.2820 3.5160 2.0753 0.0282 0.0112 19.2270 25.2691 2.7245 3.9421 0.0578 0.2724 0.0105 26.1947 20.5213 34.2382 0.0624 4.3173 73.7860 17.0647 75.3364 12.6033 16.2709 0.1922 13.3331 7.0663 4.4489 0.1495 0.3373 0.1996 4.0594 25.5757 0.3671 18.1087 7.4655 14.3835 39.9106 13.5141 10.3822 0.0117 4.1425 5.2296 3.3021 1.5142 2.0276 2.5160 8.6988 4.6120 5.9940 9.3523 51.4312 51.4553 172.2179 12.0178 11.8563 11.3324 0.5034 60.7834 1.7983 3.9299 3.5715 6.7374 29.9145 19.6447 1.4850 20.0005 4.0116 0.8818 1.6553 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 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