Gaussian 09 GINC-KIMIK2098 CBGUSER 000146765 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.0606999999998 0 1 AuxInfo=1/0/N:14,15,11,12,9,18,17,7,19,16,13,8,20,10,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s7;s7;s3;s7;s8;s6s10;s11;s12s14;s1s10;s13;s16;s2s17s18;s4s5s9;s9;s9;s11;s12;s14;s15;s17;s18;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10776.inp" -scrdir="/scratch/" chk=000146765.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146765 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 16 19 8 10 20 31 20 13 29 30 8 9 11 12 20 21 22 13 16 14 23 15 24 17 15 25 26 18 19 27 19 28 1.7256 1.7213 1.3625 1.3841 1.3567 0.981 1.2245 1.4123 1.0112 1.0112 1.3949 1.4931 1.3949 1.395 1.5073 1.0956 1.0966 1.3857 1.3855 1.3949 1.0869 1.3948 1.0846 1.3947 1.3948 1.086 1.0862 1.395 1.3949 1.088 1.3949 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 20 13 13 29 8 8 9 3 3 7 7 7 7 20 20 21 3 3 13 7 7 14 8 8 15 6 6 10 11 11 15 12 12 14 1 1 10 13 13 19 16 16 19 2 2 17 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 10 31 29 30 30 9 11 11 7 12 12 20 21 22 21 22 22 13 16 16 14 23 23 15 24 24 10 17 17 15 25 25 14 26 26 10 18 18 19 27 27 19 28 28 17 18 18 5 9 9 117.652 111.9049 119.9217 120.086 119.9776 120.737 119.9921 119.2709 120.7683 119.2381 119.9936 111.0342 111.0816 110.0043 108.9323 108.4392 107.2348 118.9606 119.6794 121.36 120.0034 120.7925 119.204 120.0109 124.5277 115.4614 121.3506 119.3306 119.3187 120.0051 120.0039 119.991 119.995 120.0761 119.9289 121.7407 118.9418 119.3175 120.0034 119.9473 120.0493 119.9941 120.0816 119.9243 119.9939 119.9999 120.0062 123.2321 112.8117 123.9389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 8 8 31 31 29 29 30 30 9 9 11 11 8 8 8 11 11 11 8 8 9 9 3 3 7 7 7 7 21 21 22 22 3 3 16 16 3 3 13 13 7 7 23 23 8 8 24 24 6 6 10 10 11 11 25 25 1 1 10 10 13 13 27 27 16 16 28 28 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 8 8 10 10 20 20 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 20 20 20 20 20 20 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 7 12 13 16 5 9 10 17 10 17 3 12 3 12 20 21 22 20 21 22 14 23 14 23 15 24 15 24 4 5 4 5 4 5 6 17 6 17 1 18 1 18 15 25 15 25 14 26 14 26 19 27 19 27 12 26 12 26 19 28 19 28 2 18 2 18 2 17 2 17 -179.9974 -0.0192 -89.9883 90.0112 0.5453 179.0867 -1.1957 178.8236 -179.8014 0.2178 -0.0211 -179.9991 179.98 0.002 89.9979 -31.3874 -149.9601 -90.0032 148.6115 30.0388 -0.0055 -179.87 179.9956 0.1311 -179.9755 0.0049 0.0028 179.9832 177.304 -4.1666 -60.0587 118.4706 56.3358 -125.1349 0.0134 179.9942 -179.9861 -0.0054 0.0258 -179.9918 -179.9747 0.0077 0.0042 -179.9592 179.8708 -0.0926 -0.0042 179.9864 -179.9863 0.0043 179.9821 0.0013 0.0009 -179.9798 0.0007 -179.9899 179.9641 -0.0265 179.9773 -0.0227 -0.0055 179.9944 -179.9802 0.0012 0.0004 179.9818 179.9826 0.0012 -0.0174 -179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 11325 NPrTT= 57067 LenC2= 9806 LenP2D= 31220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.70D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00210 0.00886 0.01516 0.01546 0.01646 0.02009 0.02105 0.02147 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02162 0.02168 0.02188 0.02219 0.02250 0.02278 0.02408 0.02588 0.04179 0.05192 0.06402 0.09813 0.13727 0.14307 0.15570 0.15949 0.15988 0.15998 0.16002 0.16005 0.16007 0.16091 0.17525 0.19432 0.22034 0.22540 0.22572 0.23518 0.24455 0.24550 0.24876 0.24952 0.24997 0.25026 0.25104 0.25154 0.25327 0.27916 0.30415 0.32347 0.32951 0.33771 0.34126 0.34217 0.35045 0.35073 0.35189 0.35269 0.35370 0.35619 0.40162 0.42588 0.42754 0.43148 0.43442 0.43730 0.45767 0.45777 0.46385 0.46445 0.46519 0.46644 0.47049 0.47163 0.48257 0.49212 0.51116 0.51393 0.54897 0.91989 RFO step: Lambda=-1.92575189D-08. 1 2 0.00103930 0.00000053 0.00000038 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.42157 3.44655 2.70400 2.67731 2.65540 1.88178 2.35469 2.61803 1.92134 1.91808 2.67991 2.86293 2.66941 2.66215 2.88709 2.08383 2.09180 2.70326 2.65898 2.67177 2.07188 2.66986 2.06827 2.69094 2.66910 2.06871 2.06992 2.66561 2.65177 2.06681 2.66166 2.06172 2.08388 1.90105 2.08205 2.11447 2.08487 2.10018 2.05261 2.13027 2.00581 2.14457 2.13256 1.97608 1.95579 1.92250 1.87206 1.86206 1.86977 2.04717 2.13678 2.09483 2.11844 2.07260 2.09209 2.07560 2.10122 2.10634 2.07853 2.13294 2.07171 2.08791 2.09594 2.09932 2.09926 2.08433 2.09959 2.07670 2.07696 2.12952 2.07735 2.10155 2.10428 2.03823 2.11600 2.12895 2.06482 2.06394 2.15441 2.13255 1.92070 2.22920 -3.00643 0.15852 -1.78648 1.45599 -0.01059 -3.11388 -0.06717 3.07291 3.13911 -0.00400 0.04160 -3.12317 -3.11672 0.00169 1.34168 -0.77858 -2.85828 -1.78242 2.38050 0.30080 -0.00156 -3.13136 3.12299 -0.00681 3.11716 -0.03343 0.00060 3.13320 -2.72249 0.46010 -0.55580 2.62678 1.44309 -1.65751 0.07232 -3.06781 3.11558 -0.02456 -0.07622 3.06587 -3.11426 0.02783 -0.00083 -3.13602 3.12884 -0.00635 -0.00306 3.13638 -3.13564 0.00381 -3.13376 0.00395 0.00633 -3.13915 0.00319 -3.13623 3.13837 -0.00106 3.13034 -0.00498 -0.01175 3.13611 -3.13857 0.00983 0.00692 -3.12787 3.14107 -0.00733 -0.00685 3.12794 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00004 0.00003 -0.00001 -0.00002 -0.00005 -0.00006 0.00005 0.00004 -0.00072 -0.00070 -0.00069 -0.00068 -0.00077 -0.00076 0.00004 0.00000 0.00000 -0.00004 0.00008 -0.00001 0.00012 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00009 -0.00008 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00007 -0.00004 0.00005 0.00008 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00008 0.00007 -0.00009 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00010 0.00008 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00001 3.42142 3.44638 2.70402 2.67737 2.65559 1.88180 2.35468 2.61803 1.92134 1.91808 2.67995 2.86289 2.66943 2.66216 2.88706 2.08387 2.09179 2.70330 2.65900 2.67177 2.07189 2.66985 2.06828 2.69093 2.66910 2.06871 2.06992 2.66562 2.65179 2.06682 2.66167 2.06174 2.08390 1.90095 2.08204 2.11447 2.08487 2.10022 2.05256 2.13028 2.00582 2.14455 2.13257 1.97621 1.95572 1.92261 1.87193 1.86205 1.86973 2.04708 2.13686 2.09484 2.11847 2.07257 2.09209 2.07561 2.10111 2.10643 2.07853 2.13293 2.07172 2.08791 2.09592 2.09933 2.09925 2.08432 2.09962 2.07675 2.07700 2.12944 2.07738 2.10152 2.10429 2.03835 2.11591 2.12891 2.06488 2.06397 2.15432 2.13250 1.92061 2.22933 -3.00655 0.15856 -1.78740 1.45510 -0.01069 -3.11407 -0.06717 3.07285 3.13937 -0.00380 0.04162 -3.12331 -3.11652 0.00174 1.34194 -0.77819 -2.85787 -1.78235 2.38070 0.30102 -0.00161 -3.13142 3.12313 -0.00668 3.11701 -0.03359 0.00061 3.13320 -2.72425 0.45823 -0.55767 2.62481 1.44112 -1.65959 0.07223 -3.06784 3.11546 -0.02461 -0.07623 3.06594 -3.11424 0.02793 -0.00085 -3.13600 3.12883 -0.00632 -0.00315 3.13639 -3.13570 0.00384 -3.13369 0.00405 0.00633 -3.13911 0.00327 -3.13625 3.13841 -0.00111 3.13032 -0.00496 -0.01185 3.13606 -3.13852 0.00983 0.00693 -3.12790 3.14106 -0.00729 -0.00689 3.12795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.004772 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.495939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 16 19 8 10 20 31 20 13 29 30 8 9 11 12 20 21 22 13 16 14 23 15 24 17 15 25 26 18 19 27 19 28 1.8106 1.8238 1.4309 1.4168 1.4052 0.9958 1.246 1.3854 1.0167 1.015 1.4181 1.515 1.4126 1.4087 1.5278 1.1027 1.1069 1.4305 1.4071 1.4138 1.0964 1.4128 1.0945 1.424 1.4124 1.0947 1.0954 1.4106 1.4033 1.0937 1.4085 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 8 20 13 13 29 8 8 9 3 3 7 7 7 7 20 20 21 3 3 13 7 7 14 8 8 15 6 6 10 11 11 15 12 12 14 1 1 10 13 13 19 16 16 19 2 2 17 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 10 31 29 30 30 9 11 11 7 12 12 20 21 22 21 22 22 13 16 16 14 23 23 15 24 24 10 17 17 15 25 25 14 26 26 10 18 18 19 27 27 19 28 28 17 18 18 5 9 9 119.3976 108.9221 119.2928 121.1502 119.4543 120.3314 117.6057 122.0557 114.9244 122.8748 122.1866 113.2213 112.0585 110.1512 107.2609 106.688 107.1299 117.2939 122.4287 120.0247 121.3775 118.7513 119.8677 118.923 120.3908 120.6842 119.0913 122.2083 118.7004 119.6284 120.0884 120.2822 120.2785 119.4235 120.2979 118.9863 119.0011 122.0126 119.0233 120.4099 120.5664 116.7818 121.2376 121.9796 118.3054 118.2551 123.4384 122.186 110.0482 127.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 8 8 31 31 29 29 30 30 9 9 11 11 8 8 8 11 11 11 8 8 9 9 3 3 7 7 7 7 21 21 22 22 3 3 16 16 3 3 13 13 7 7 23 23 8 8 24 24 6 6 10 10 11 11 25 25 1 1 10 10 13 13 27 27 16 16 28 3 3 3 3 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 8 8 10 10 20 20 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 20 20 20 20 20 20 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 7 12 13 16 5 9 10 17 10 17 3 12 3 12 20 21 22 20 21 22 14 23 14 23 15 24 15 24 4 5 4 5 4 5 6 17 6 17 1 18 1 18 15 25 15 25 14 26 14 26 19 27 19 27 12 26 12 26 19 28 19 28 2 18 2 18 2 17 2 -172.2559 9.0826 -102.3579 83.4221 -0.6068 -178.4119 -3.8487 176.0646 179.8576 -0.2291 2.3836 -178.9447 -178.5751 0.0967 76.8727 -44.6095 -163.7677 -102.1249 136.3928 17.2347 -0.0895 -179.4138 178.9342 -0.3901 178.6001 -1.9152 0.0343 179.519 -155.9869 26.3617 -31.8452 150.5034 82.6829 -94.9685 4.1437 -175.7726 178.5094 -1.4069 -4.3671 175.6615 -178.434 1.5946 -0.0477 -179.6806 179.2691 -0.3638 -0.1755 179.7015 -179.6587 0.2183 -179.551 0.2261 0.3626 -179.8603 0.1829 -179.693 179.8151 -0.0608 179.3552 -0.2853 -0.6734 179.6861 -179.8268 0.5632 0.3964 -179.2135 179.97 -0.4199 -0.3924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0606999999998 AuxInfo=1/0/N:14,15,11,12,9,18,17,7,19,16,13,8,20,10,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s7;s7;s3;s7;s8;s6s10;s11;s12s14;s1s10;s13;s16;s2s17s18;s4s5s9;s9;s9;s11;s12;s14;s15;s17;s18;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.385036 0.000000 2.990386 5.876020 0.000000 5.564659 10.060520 4.476865 0.000000 3.965896 8.922967 3.625522 2.271753 0.000000 5.159573 5.123085 2.790647 6.755750 6.326091 0.000000 4.442219 8.004520 2.397261 3.686252 2.754256 4.361571 0.000000 3.517914 6.619136 1.362496 4.528511 3.355058 3.369943 1.394948 0.000000 4.921398 8.733050 2.857273 2.387113 2.415034 4.867776 1.493053 2.510786 0.000000 2.722638 4.491963 1.384079 5.738021 4.748991 2.439484 3.642617 2.349994 4.241248 0.000000 5.384769 8.897909 3.665911 4.473692 3.395741 5.331512 1.394931 2.416010 2.492323 4.765110 0.000000 3.779171 6.217602 2.378877 5.818123 4.344112 3.618498 2.416067 1.394976 3.789557 2.686222 2.789600 0.000000 4.014112 4.000112 2.386009 6.747730 5.983486 1.412322 4.445579 3.185557 5.059487 1.385665 5.481549 3.289221 0.000000 5.558803 8.603209 4.152179 5.775534 4.375580 5.491894 2.416118 2.789767 3.777366 4.939443 1.394915 2.415743 5.542292 0.000000 4.852229 7.332067 3.653931 6.346279 4.776617 4.742981 2.789934 2.416132 4.282907 4.080874 2.415983 1.394780 4.593862 1.394750 0.000000 1.725572 4.000375 2.394658 6.220229 4.928244 3.712490 4.457195 3.195208 5.072250 1.385519 5.492630 3.294954 2.416190 5.551073 4.599893 0.000000 4.515220 2.703510 3.659425 8.019132 7.147899 2.422708 5.754141 4.428271 6.423833 2.399544 6.719594 4.260874 1.394676 6.610318 5.495294 2.789830 0.000000 2.693190 2.703581 3.665314 7.580926 6.291406 4.202139 5.763369 4.435450 6.434161 2.399660 6.728869 4.265475 2.789881 6.617875 5.500494 1.394975 2.416099 0.000000 3.994698 1.721251 4.154773 8.383100 7.278935 3.701446 6.311648 4.936835 7.011839 2.770712 7.264176 4.673611 2.415883 7.087736 5.896961 2.416019 1.394897 1.394886 0.000000 4.612300 9.156555 3.481121 1.356689 1.224501 5.943900 2.473208 3.311029 1.507323 4.772468 3.292020 4.530876 5.848270 4.516987 5.024850 5.248093 7.122821 6.639184 7.461455 0.000000 4.909396 8.279193 2.531518 2.655265 3.097417 4.239421 2.146214 2.674020 1.095572 3.851540 3.354095 4.042034 4.524977 4.520764 4.793921 4.812780 5.892748 6.116788 6.572249 2.131638 0.000000 6.002912 9.697593 3.848315 2.620871 3.125870 5.513546 2.133501 3.361629 1.096565 5.221376 2.622052 4.513476 5.907353 3.993333 4.763931 6.127574 7.294118 7.473851 7.980301 2.126048 1.764833 0.000000 6.244978 9.961553 4.555794 4.353680 3.598179 6.220258 2.163226 3.406300 2.706601 5.746680 1.086910 3.876432 6.467285 2.146318 3.395512 6.478402 7.743125 7.752655 8.312351 3.370259 3.685460 2.429832 0.000000 3.628615 5.244213 2.691464 6.641248 5.130052 3.426404 3.427104 2.199384 4.705159 2.408196 3.871711 1.084556 2.819266 3.365802 2.102931 2.819951 3.501444 3.502114 3.797134 5.383626 4.802530 5.495366 4.958066 0.000000 6.505170 9.485826 5.238185 6.524326 5.140368 6.457027 3.400289 3.875782 4.645262 5.996254 2.154134 3.399862 6.552458 1.086015 2.153850 6.560719 7.568562 7.575897 8.031997 5.318456 5.460759 4.686755 2.468326 4.250228 0.000000 5.408013 7.346731 4.530881 7.407768 5.740676 5.298016 3.876165 3.400979 5.369124 4.710795 3.399858 2.154959 5.084059 2.153368 1.086231 5.087583 5.769747 5.772964 6.085195 6.075184 5.860794 5.828121 4.289631 2.405719 2.479559 0.000000 5.603201 2.853478 4.537871 8.860406 8.109167 2.645415 6.518112 5.242958 7.178821 3.386968 7.430048 5.021442 2.154959 7.275281 6.159165 3.877827 1.087997 3.402417 2.156242 7.999405 6.591236 7.969842 8.436693 4.260920 8.188095 6.355367 0.000000 2.833002 2.851356 4.547561 8.146563 6.730083 5.290117 6.534159 5.255131 7.196861 3.387942 7.446554 5.029588 3.877871 7.288944 6.168664 2.156650 3.401569 1.087991 2.154897 7.222761 6.946487 8.262538 8.453914 4.262795 8.201600 6.361619 4.300249 0.000000 5.240502 6.035681 2.467753 5.990761 5.733524 1.011203 3.643714 2.902348 4.027646 2.655536 4.631229 3.426910 2.107593 4.976707 4.462728 4.034936 3.337186 4.793403 4.517056 5.219478 3.389244 4.583424 5.433682 3.547361 5.944934 5.169107 3.652927 5.867425 0.000000 6.063890 5.184509 3.801700 7.672131 7.324588 1.011210 5.268565 4.321156 5.767900 3.347714 6.148930 4.431820 2.109280 6.227100 5.449165 4.521480 2.624658 4.783682 4.013161 6.904042 5.108452 6.327666 7.013138 4.145420 7.128545 5.888092 2.411908 5.855669 1.751263 0.000000 5.682108 10.450971 5.092431 0.980972 2.396458 7.516569 4.417048 5.184106 3.257333 6.269118 5.141429 6.415773 7.374078 6.381303 6.934341 6.564513 8.582419 7.898013 8.812460 1.948312 3.556617 3.536124 5.003282 7.198188 7.093515 7.963640 9.475722 8.351126 6.811007 8.456134 0.000000 0.5077407 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4.874166 5.582856 5.014508 0.000000 6.447034 10.096930 5.329434 6.909060 5.448735 6.865907 3.452007 3.901026 4.739496 6.202254 2.179271 3.443016 6.960635 1.094713 2.180072 6.763982 8.088190 7.915758 8.474676 5.574872 5.510636 4.767231 2.508669 4.352585 0.000000 5.464314 8.075992 4.658901 7.483625 6.053237 5.709298 3.943027 3.422298 5.457625 4.969669 3.438929 2.171723 5.543744 2.180772 1.095354 5.374375 6.373777 6.228043 6.646026 6.201322 5.958088 5.947734 4.346194 2.509487 2.517047 0.000000 5.722748 2.901287 4.617904 7.963550 8.177074 2.725655 6.790684 5.518828 7.260446 3.454148 7.832086 5.483226 2.191029 7.827295 6.751509 3.912276 1.093710 3.459079 2.174004 7.713407 6.667399 8.237827 8.821176 4.710362 8.809390 7.046847 0.000000 2.927455 2.929980 4.656993 7.206214 6.588202 5.346950 6.622296 5.401309 7.120329 3.454031 7.597003 5.329763 3.962121 7.565391 6.520893 2.185460 3.465539 1.091014 2.191313 6.782737 7.026936 8.218169 8.563349 4.608408 8.512440 6.800907 4.359427 0.000000 5.227529 6.138494 2.369077 5.377037 5.836199 1.016730 3.790792 3.017705 4.080640 2.604807 4.857094 3.614351 2.081210 5.261730 4.731359 4.003883 3.368824 4.818552 4.515965 5.033474 3.378906 4.857841 5.658597 3.639126 6.263177 5.457390 3.734484 5.892292 0.000000 6.135142 5.340541 3.769266 6.919158 7.421473 1.015005 5.465986 4.501067 5.820927 3.358558 6.460608 4.745271 2.098659 6.649185 5.879129 4.548469 2.690519 4.875240 4.078691 6.675502 5.083858 6.608686 7.318474 4.397084 7.607188 6.377779 2.530335 5.953660 1.754676 0.000000 4.849640 9.306695 4.509606 0.995795 2.394497 6.760329 4.465792 4.992155 3.274253 5.443987 5.474741 6.289061 6.513990 6.683562 7.027772 5.638840 7.573612 6.831247 7.678415 1.968157 3.406639 3.667435 5.522082 6.885476 7.522134 8.062557 8.464093 7.249954 6.180343 7.652108 0.000000 0.4605083 0.1664575 0.1525353 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= 225 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 57067 LenC2= 9784 LenP2D= 30974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1739.01581581988 -1739.01727518206 -0.001459362188 -1739.27784416831 -0.260568986245 -1738.93702102847 0.340823139840 -1739.37214742487 -0.435126396404 -1739.40240945658 -0.030262031711 -1739.40634319533 -0.003933738752 -1739.40649213456 -0.000148939221 -1739.40650392400 -0.000011789449 -1739.40650651456 -0.000002590560 -1739.40658518263 -0.000078668061 -1739.40658545451 -0.000000271890 -1739.40658529128 0.000000163231 -1739.40658558633 -0.000000295051 -1739.40658559563 -0.000000009293 -1739.40658559578 -0.000000000156 -1739.40658559582 -0.000000000038 -1739.40658559588 -0.000000000058 -1739.40658560 18 1.734339642452e+03 -7.643353073867e+03 2.397978042297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477177. IVT= 191876 IEndB= 191876 NGot= 2818572288 MDV= 2413920952 LenX= 2413920952 LenY= 2413863867 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.09826697e-01 7.31702889e-01 -1.34674456e+00 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023979457 -0.016111774 0.022474457 0.042898611 0.001585803 0.007968182 -0.008519460 -0.034821147 -0.027453029 -0.013636822 -0.012657211 -0.026931402 0.003126105 -0.005882784 0.040426282 0.002814285 -0.009858209 0.018051252 -0.009169790 -0.008999961 -0.012435842 -0.003048716 0.028787099 0.018554065 -0.002917208 -0.000639112 -0.008419183 -0.012366645 -0.008882626 0.008090375 0.000114318 0.005630908 0.002876871 0.005664125 0.017662337 0.010939712 -0.000483294 0.021502049 -0.041628204 -0.009366652 0.011621491 0.005846167 -0.000050749 0.004903386 0.002943199 0.025705649 0.007338228 -0.010743552 0.019569534 0.003412182 -0.002664201 0.010452881 -0.008699044 0.016356489 -0.035566053 0.001010982 -0.009881490 0.011810706 0.014390171 -0.010987440 0.002008425 -0.005049858 -0.004451811 -0.004633348 -0.000242905 -0.004359075 -0.005679696 -0.002528398 -0.002530097 0.006572203 -0.006505407 -0.002525316 -0.003716283 0.004859972 0.002375241 0.003463759 0.004090270 0.003073891 0.002855493 0.002038722 -0.003067518 0.000671367 -0.002074114 0.003211618 -0.003708326 0.000008350 -0.001483716 0.001207555 0.001616983 -0.002005935 -0.002092517 -0.007506381 0.008380010 0.042898611 0.013658188 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1739.43299290480 -1739.43300168983 -0.000008785032 -1739.43300110357 0.000000586265 -1739.43300181524 -0.000000711672 -1739.43300182650 -0.000000011255 -1739.43300183273 -0.000000006237 -1739.43300183321 -0.000000000478 -1739.43300183327 -0.000000000060 -1739.43300183328 -0.000000000008 -1739.43300183 9 1.732948563128e+03 -7.592657823405e+03 2.373515972845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477177. IVT= 191876 IEndB= 191876 NGot= 2818572288 MDV= 2413920952 LenX= 2413920952 LenY= 2413863867 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709774 -100.708339 -18.817420 -18.808722 -18.765363 -14.028501 -10.038238 -9.980969 -9.980529 -9.980067 -9.978804 -9.976371 -9.927179 -9.926438 -9.926359 -9.925268 -9.915551 -9.914511 -9.914322 -9.909386 -9.188551 -9.187350 -7.014695 -7.013211 -7.000541 -6.999855 -6.999320 -6.999001 -1.014703 -0.997054 -0.935307 -0.865557 -0.821829 -0.795851 -0.788580 -0.748509 -0.727312 -0.695759 -0.682347 -0.670295 -0.654103 -0.583784 -0.579813 -0.571674 -0.548804 -0.532200 -0.504437 -0.497519 -0.476854 -0.449723 -0.445483 -0.444158 -0.435618 -0.427261 -0.408928 -0.405705 -0.404653 -0.398651 -0.385640 -0.376315 -0.372336 -0.360342 -0.350365 -0.345499 -0.341082 -0.334342 -0.322557 -0.320857 -0.315641 -0.304183 -0.295415 -0.277398 -0.274556 -0.268376 -0.257553 -0.235409 -0.229110 -0.223381 -0.210253 -0.194646 -0.056949 -0.051155 -0.044395 -0.040244 -0.039587 -0.036736 -0.001471 0.035173 0.042683 0.063932 0.080398 0.087692 0.094963 0.105746 0.114134 0.127901 0.130329 0.135075 0.147076 0.147995 0.153582 0.161398 0.166604 0.173312 0.177171 0.186816 0.198522 0.212264 0.220030 0.237064 0.243212 0.247572 0.253254 0.266038 0.274690 0.278657 0.284558 0.289518 0.303605 0.308182 0.321396 0.325605 0.330320 0.336561 0.348241 0.350181 0.353898 0.359450 0.361562 0.369675 0.378267 0.384051 0.386182 0.394856 0.397329 0.401568 0.406970 0.412158 0.421616 0.426468 0.431388 0.447069 0.463836 0.470903 0.481446 0.483710 0.485829 0.500534 0.507259 0.514085 0.529260 0.535804 0.548109 0.549524 0.587667 0.600559 0.606413 0.612466 0.614351 0.628158 0.632329 0.636936 0.650726 0.670581 0.684916 0.694897 0.715965 0.718205 0.726932 0.738539 0.757439 0.763898 0.794221 0.807542 0.816768 0.835684 0.842830 0.851466 0.876269 0.883733 0.902104 0.912607 0.935018 0.938431 0.946555 0.961236 0.982155 0.995153 1.010542 1.019194 1.042159 1.061876 1.068238 1.102967 1.112794 1.131939 1.172044 1.179003 1.202312 1.219139 1.246307 1.269749 1.303000 1.359964 1.425946 1.443190 1.503763 1.568654 1.704395 1.825626 5.868767 5.888194 5.902232 5.906294 5.910660 5.941325 8.780599 8.889394 22.251842 22.286894 22.418753 22.503645 22.531185 22.566634 22.577420 22.632610 22.645451 22.657637 22.660433 22.691722 22.760357 22.781081 31.479351 41.447557 41.535700 41.577373 217.676525 217.805729 137.016839 137.016890 29.115750 29.116286 29.116912 22.046641 15.958236 15.956488 15.954794 15.955457 15.956675 15.955563 15.954579 15.954013 15.954812 15.954078 15.955897 15.954748 15.954303 15.955914 21.398517 21.398092 20.478974 20.478960 20.497892 20.498363 20.497623 20.497613 2.513012 2.519532 2.859789 1.877571 1.989449 2.282357 1.891454 2.426715 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2.164024 2.288562 1.996348 2.282088 2.766183 2.078572 2.139558 2.166437 2.316751 2.671947 2.921773 2.492171 3.030115 2.774941 2.394845 2.531571 2.428208 3.101567 2.750852 2.832865 2.659675 2.769237 2.687755 2.773884 2.840973 2.618376 2.695938 2.826273 2.714403 2.736724 2.804688 2.876584 2.911050 2.951840 3.020464 2.946136 2.957311 2.746321 2.926964 2.931021 3.060102 3.066382 3.096500 2.929074 3.016849 3.036595 3.152812 2.718315 2.656472 3.027005 3.214610 2.810579 2.754587 2.786427 3.272978 2.753281 3.140275 3.309042 3.162606 3.278013 4.854410 5.181332 5.561160 16.518838 16.514224 16.546060 16.549210 16.572443 16.510626 34.841098 34.916010 57.406882 57.409128 57.399756 57.405043 57.408110 57.409619 57.405000 57.396944 57.395477 57.395582 57.396332 57.396578 57.384203 57.385579 80.070873 105.854974 105.841950 105.838898 561.890393 562.033030 1.732948563128D+03 PT4512.300S 2017-07-20T14:46:05.000+02:00 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74385 1.22399 0.97509 1.00937 1.09488 0.92589 1.79430 1.79992 1.79289 0.22755 0.22777 0.22804 0.82008 0.88462 0.79839 0.77465 0.91294 0.76365 0.74383 1.22402 0.97461 1.01036 1.08840 0.92982 1.78228 1.80249 1.80274 0.22889 0.22776 0.22738 0.66297 0.91540 0.92240 0.57427 0.97507 0.96422 1.13226 0.85943 0.93383 0.92795 1.01414 1.17752 1.25798 0.20613 0.38191 0.43958 1.13238 0.85936 0.95558 0.88941 1.26518 0.98961 1.18588 0.51775 0.20709 0.41576 1.13255 0.85913 0.97966 0.84767 1.01215 1.30533 1.05539 0.36784 0.44846 0.20750 1.15901 0.83141 0.81114 0.75645 0.99323 1.16484 1.00295 0.22918 0.47387 0.25756 1.17433 0.81397 0.75140 0.38345 0.89538 0.87887 0.82962 -0.16915 -0.01874 0.08607 1.17448 0.81378 0.77454 0.35637 0.88513 0.80413 0.83394 -0.07530 0.05793 0.17009 1.17419 0.81413 0.72280 0.72074 0.93810 0.85960 0.91235 0.21210 0.09231 0.18056 1.17427 0.81402 0.75521 0.28331 0.74689 0.91338 0.91738 -0.01156 0.15117 -0.02349 1.17440 0.81404 0.75472 0.55145 0.93460 0.87326 0.80123 0.19778 0.08338 0.18918 1.17432 0.81407 0.75058 0.51650 0.94611 0.86880 0.82258 0.15736 0.07865 0.19008 1.17440 0.81400 0.76725 0.32156 0.93345 0.80063 0.83636 -0.20021 0.14660 0.01000 1.17439 0.81417 0.75318 0.52458 0.91624 0.88573 0.81028 0.03484 0.13801 0.19512 1.17442 0.81413 0.75525 0.54677 0.91477 0.88282 0.80380 -0.01705 0.14931 0.21260 1.17445 0.81388 0.74143 0.71467 0.87816 0.83465 0.83517 0.02725 0.18475 0.03113 1.17426 0.81413 0.74041 0.54235 0.90020 0.85285 0.89964 0.10538 0.22422 0.15020 1.17429 0.81411 0.74423 0.52350 0.87747 0.85056 0.91536 0.02283 0.21772 0.15694 1.17450 0.81397 0.74984 0.65806 0.75634 0.85238 0.92349 -0.05741 0.18336 0.00833 1.17472 0.81398 0.81212 0.23386 0.70635 0.84980 0.85231 0.18525 0.08779 0.07572 0.50477 0.23450 0.50598 0.24296 0.51594 0.24902 0.51154 0.22661 0.51542 0.25442 0.51531 0.25418 0.50973 0.23612 0.50660 0.21183 0.48771 0.17233 0.49379 0.19048 0.47318 0.14958 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.002148 -0.056898 -0.330716 -0.418006 -0.215682 -0.679645 0.374801 0.204913 -0.626899 0.279418 -0.374037 -0.319044 0.395960 -0.246546 -0.236804 -0.235547 -0.403638 -0.297006 -0.062861 0.208097 0.260731 0.251056 0.235045 0.261849 0.230158 0.230505 0.254153 0.281571 0.339955 0.315732 0.377237 0.00000 -2.73040089e-01 9.56493168e-01 -1.50442009e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6940 2.4312 -3.8239 4.5841 -129.5684 -120.7657 -123.1734 2.3224 -0.5346 -0.8689 -5.0659 3.7368 1.3291 2.3224 -0.5346 -0.8689 -216.0067 15.8101 -78.8844 -71.0691 35.7365 -48.4352 -0.8221 39.5631 4.7830 -21.8588 -6654.0685 -1666.6223 -1038.7717 324.8860 -12.9751 407.9120 92.3909 -49.9669 -44.8131 -1315.6555 -1242.3665 -503.9412 -11.6005 -27.2455 89.3194 0 -1739.4330018 5.982E-9 1.526E-5 -3.7663591,2.7781912,0.9881679,1.7266127,-0.397427,-0.6459783 C01 [X(C14H11Cl2N1O3)] -0.2730401 0.9564932 -1.5044201 @ 0.000007474 0.000005276 -0.000010626 -0.000028338 0.000005031 -0.000001888 -0.000032212 0.000035269 -0.000013384 -0.000007391 -0.000022304 -0.000033902 0.000000793 -0.000009011 0.000023658 0.000006985 -0.000002777 0.000011507 -0.000031281 -0.000013648 -0.000007564 0.000035105 -0.000031984 0.000001496 -0.000017399 0.000003894 0.000016088 0.000020385 -0.000017967 0.000036063 0.000011012 0.000010387 0.000002502 -0.000011611 0.000037060 0.000018001 0.000001609 0.000016602 -0.000028190 0.000000375 0.000000899 -0.000004599 -0.000004513 -0.000010677 0.000002231 -0.000007358 -0.000015329 0.000018518 -0.000005603 -0.000003917 0.000011086 -0.000010305 0.000015024 -0.000014561 0.000047542 -0.000004722 -0.000000092 0.000006029 0.000034647 -0.000021986 0.000012591 -0.000001576 -0.000003968 0.000005501 -0.000005089 0.000000469 -0.000004414 -0.000004957 -0.000000875 0.000003562 -0.000017350 -0.000005927 -0.000003565 -0.000004032 0.000001530 0.000000287 -0.000001360 0.000001795 -0.000000072 0.000006737 -0.000001327 -0.000001042 -0.000001511 0.000002473 0.000001970 0.000001965 -0.000002069 -0.000001728 0.000002270 -0.000003842 0.000005610 -0.000006848 0.000007381 301.0606999999998 AuxInfo=1/0/N:14,15,11,12,9,18,17,7,19,16,13,8,20,10,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s7;s7;s3;s7;s8;s6s10;s11;s12s14;s1s10;s13;s16;s2s17s18;s4s5s9;s9;s9;s11;s12;s14;s15;s17;s18;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000146765 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0606999999998 0 1 AuxInfo=1/0/N:14,15,11,12,9,18,17,7,19,16,13,8,20,10,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s7;s7;s3;s7;s8;s6s10;s11;s12s14;s1s10;s13;s16;s2s17s18;s4s5s9;s9;s9;s11;s12;s14;s15;s17;s18;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1367.inp" -scrdir="/scratch/" chk=000146765-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 000146765 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000038 0.058162 0.010282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.073064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.7603029274 238 548 238 80 80 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0606999999998 AuxInfo=1/0/N:14,15,11,12,9,18,17,7,19,16,13,8,20,10,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s7;s7;s3;s7;s8;s6s10;s11;s12s14;s1s10;s13;s16;s2s17s18;s4s5s9;s9;s9;s11;s12;s14;s15;s17;s18;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.555811 0.000000 3.070653 6.029486 0.000000 4.831783 9.084976 3.880375 0.000000 3.735622 8.917164 3.725855 2.322168 0.000000 5.202529 5.237104 2.755630 6.040975 6.426162 0.000000 4.331342 8.262186 2.401855 3.719403 2.964544 4.548671 0.000000 3.496240 6.904902 1.430893 4.323652 3.574938 3.543916 1.418145 0.000000 4.734340 8.785026 2.786774 2.404271 2.493250 4.925406 1.514996 2.544860 0.000000 2.779818 4.615728 1.416769 4.963335 4.759959 2.427513 3.707227 2.458639 4.191320 0.000000 5.262691 9.273777 3.695673 4.785165 3.660845 5.610850 1.412593 2.421388 2.561696 4.875156 0.000000 3.828056 6.700157 2.494066 5.682780 4.614655 3.903013 2.474689 1.408749 3.854218 2.897794 2.823758 0.000000 4.118974 4.108900 2.431520 5.950647 6.062160 1.385402 4.632837 3.398496 5.093772 1.430506 5.750719 3.642780 0.000000 5.501914 9.144088 4.235033 6.045669 4.680524 5.860146 2.464573 2.806330 3.863168 5.127385 1.413839 2.450167 5.916422 0.000000 4.867900 7.937362 3.764880 6.417566 5.079671 5.116560 2.847687 2.430190 4.362365 4.308108 2.443021 1.412827 5.006014 1.412426 0.000000 1.810619 4.082432 2.474895 5.390917 4.863880 3.712707 4.507760 3.299017 4.996156 1.407070 5.586317 3.517042 2.457747 5.735130 4.839632 0.000000 4.629231 2.778960 3.731167 7.116819 7.184716 2.459685 5.973650 4.668867 6.460779 2.455715 7.047351 4.682878 1.423981 7.076658 6.013657 2.818734 0.000000 2.782913 2.782516 3.769321 6.653528 6.199832 4.256021 5.876932 4.601099 6.383412 2.464525 6.911102 4.590566 2.871129 6.923441 5.876590 1.410582 2.476124 0.000000 4.076187 1.823837 4.205964 7.384155 7.206370 3.720237 6.452760 5.113478 6.965859 2.791912 7.506094 5.040600 2.436346 7.477241 6.355286 2.400843 1.403257 1.408487 0.000000 4.154076 8.805513 3.228687 1.405175 1.246048 5.722945 2.540576 3.273807 1.527780 4.438374 3.511547 4.550098 5.574464 4.724859 5.143841 4.858521 6.803216 6.226282 7.040373 0.000000 4.964843 8.402207 2.566467 2.439237 3.276841 4.253810 2.183117 2.785522 1.102716 3.907413 3.380230 4.155583 4.582708 4.578819 4.882894 4.888749 5.958350 6.199784 6.605461 2.133045 0.000000 5.765199 9.868207 3.850734 2.815458 3.013065 5.778968 2.162396 3.441773 1.106933 5.265060 2.671762 4.626248 6.093545 4.077377 4.870352 6.095728 7.485536 7.485210 8.047229 2.128538 1.777732 0.000000 6.082014 10.307456 4.564915 4.848691 3.817785 6.490749 2.165044 3.415267 2.762970 5.832983 1.096390 3.920110 6.713582 2.178285 3.436752 6.540858 8.046363 7.898376 8.522598 3.652522 3.669072 2.428632 0.000000 3.713990 5.759159 2.751460 6.332651 5.342944 3.632335 3.461888 2.177727 4.722225 2.582390 3.918182 1.094482 3.136255 3.445436 2.184526 3.046153 3.926086 3.864332 4.199433 5.305128 4.874166 5.582856 5.014508 0.000000 6.447034 10.096930 5.329435 6.909060 5.448736 6.865907 3.452006 3.901027 4.739496 6.202254 2.179270 3.443016 6.960635 1.094713 2.180073 6.763982 8.088189 7.915759 8.474676 5.574871 5.510636 4.767230 2.508669 4.352585 0.000000 5.464313 8.075992 4.658901 7.483625 6.053238 5.709298 3.943027 3.422299 5.457625 4.969669 3.438929 2.171723 5.543745 2.180772 1.095354 5.374376 6.373776 6.228043 6.646027 6.201322 5.958088 5.947735 4.346194 2.509488 2.517047 0.000000 5.722748 2.901287 4.617904 7.963550 8.177074 2.725654 6.790683 5.518828 7.260445 3.454147 7.832086 5.483226 2.191028 7.827295 6.751508 3.912276 1.093710 3.459079 2.174004 7.713407 6.667398 8.237827 8.821176 4.710362 8.809390 7.046847 0.000000 2.927455 2.929980 4.656994 7.206215 6.588202 5.346950 6.622296 5.401309 7.120329 3.454031 7.597003 5.329763 3.962122 7.565392 6.520892 2.185460 3.465540 1.091015 2.191313 6.782737 7.026937 8.218169 8.563350 4.608409 8.512440 6.800908 4.359428 0.000000 5.227529 6.138494 2.369077 5.377038 5.836199 1.016730 3.790793 3.017705 4.080640 2.604807 4.857095 3.614352 2.081210 5.261730 4.731359 4.003883 3.368823 4.818552 4.515965 5.033474 3.378906 4.857842 5.658597 3.639126 6.263177 5.457391 3.734483 5.892293 0.000000 6.135142 5.340541 3.769266 6.919158 7.421473 1.015005 5.465986 4.501067 5.820927 3.358558 6.460609 4.745272 2.098659 6.649185 5.879129 4.548468 2.690518 4.875240 4.078691 6.675502 5.083858 6.608687 7.318474 4.397084 7.607188 6.377780 2.530334 5.953660 1.754676 0.000000 4.849640 9.306695 4.509606 0.995795 2.394496 6.760329 4.465792 4.992154 3.274253 5.443987 5.474741 6.289061 6.513990 6.683562 7.027771 5.638840 7.573611 6.831247 7.678415 1.968157 3.406639 3.667435 5.522082 6.885476 7.522134 8.062557 8.464092 7.249954 6.180343 7.652108 0.000000 C14H11Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0606999999998 AuxInfo=1/0/N:14,15,11,12,9,18,17,7,19,16,13,8,20,10,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:31ClClOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s3s7;s7;s3;s7;s8;s6s10;s11;s12s14;s1s10;s13;s16;s2s17s18;s4s5s9;s9;s9;s11;s12;s14;s15;s17;s18;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605083 0.1664575 0.1525353 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= 11325 NPrTT= 57067 LenC2= 9784 LenP2D= 30974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.43D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1739.07408038729 -1739.04360153883 0.030478848452 -1739.28826663515 -0.244665096313 -1739.11873321212 0.169533423027 -1739.41206277487 -0.293329562749 -1739.42919467139 -0.017131896524 -1739.43266959315 -0.003474921755 -1739.43289513349 -0.000225540345 -1739.43290638703 -0.000011253542 -1739.43290956196 -0.000003174921 -1739.43302348653 -0.000113924579 -1739.43302375062 -0.000000264085 -1739.43302361416 0.000000136455 -1739.43302394748 -0.000000333315 -1739.43302396454 -0.000000017058 -1739.43302396515 -0.000000000617 -1739.43302396520 -0.000000000050 -1739.43302396527 -0.000000000066 -1739.43302396525 0.000000000021 -1739.43302397 19 1.732948529938e+03 -7.592657526198e+03 2.373515669367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294702. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.32D-14 1.04D-09 XBig12= 4.43D+02 8.59D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.32D-14 1.04D-09 XBig12= 1.17D+02 1.94D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 5.98D-01 1.00D-01. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 8.39D-04 3.85D-03. 84 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 1.46D-07 2.93D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 2.22D-11 6.63D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 5.50D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.497 8.174 156.159 -1.492 4.782 156.041 428.431 7.025 273.456 5.978 18.347 331.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.400S 2017-07-20T15:00:03.000+02:00 -100.70979 -100.70834 -18.81742 -18.80872 -18.76536 -14.02852 -10.03823 -9.98098 -9.98054 -9.98008 -9.97881 -9.97636 -9.92718 -9.92644 -9.92636 -9.92527 -9.91555 -9.91451 -9.91431 -9.90938 -9.18856 -9.18735 -7.01470 -7.01321 -7.00056 -6.99987 -6.99932 -6.99900 -1.01470 -0.99706 -0.93530 -0.86557 -0.82184 -0.79585 -0.78858 -0.74852 -0.72731 -0.69576 -0.68235 -0.67029 -0.65410 -0.58379 -0.57982 -0.57167 -0.54881 -0.53220 -0.50444 -0.49753 -0.47686 -0.44972 -0.44548 -0.44416 -0.43562 -0.42726 -0.40893 -0.40571 -0.40465 -0.39865 -0.38564 -0.37631 -0.37234 -0.36035 -0.35037 -0.34550 -0.34108 -0.33434 -0.32256 -0.32086 -0.31564 -0.30419 -0.29542 -0.27740 -0.27456 -0.26838 -0.25756 -0.23541 -0.22911 -0.22339 -0.21025 -0.19465 -0.05695 -0.05115 -0.04439 -0.04026 -0.03959 -0.03673 -0.00147 0.03517 0.04268 0.06393 0.08039 0.08770 0.09496 0.10574 0.11414 0.12790 0.13033 0.13508 0.14707 0.14800 0.15359 0.16140 0.16660 0.17331 0.17717 0.18680 0.19853 0.21227 0.22004 0.23707 0.24323 0.24757 0.25325 0.26605 0.27467 0.27860 0.28453 0.28951 0.30363 0.30818 0.32139 0.32560 0.33030 0.33655 0.34822 0.35019 0.35391 0.35947 0.36156 0.36967 0.37827 0.38403 0.38616 0.39485 0.39732 0.40155 0.40692 0.41218 0.42163 0.42646 0.43141 0.44708 0.46386 0.47091 0.48143 0.48371 0.48584 0.50052 0.50727 0.51411 0.52927 0.53581 0.54811 0.54954 0.58769 0.60058 0.60643 0.61248 0.61435 0.62816 0.63233 0.63697 0.65073 0.67061 0.68490 0.69491 0.71595 0.71823 0.72694 0.73855 0.75745 0.76392 0.79421 0.80753 0.81677 0.83565 0.84283 0.85147 0.87627 0.88374 0.90209 0.91260 0.93502 0.93843 0.94655 0.96123 0.98216 0.99513 1.01056 1.01921 1.04215 1.06188 1.06825 1.10299 1.11277 1.13191 1.17207 1.17900 1.20228 1.21911 1.24631 1.26979 1.30301 1.35995 1.42594 1.44322 1.50377 1.56866 1.70441 1.82563 5.86875 5.88823 5.90221 5.90630 5.91067 5.94133 8.78060 8.88941 22.25184 22.28689 22.41876 22.50364 22.53119 22.56663 22.57742 22.63261 22.64545 22.65763 22.66044 22.69173 22.76035 22.78108 31.47933 41.44756 41.53570 41.57737 217.67653 217.80572 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O N C C C C C C C C C C C C C C H H H H H H H H H H H 0.002155 -0.056915 -0.330732 -0.418018 -0.215702 -0.679640 0.374665 0.205087 -0.626845 0.279267 -0.373985 -0.318993 0.396036 -0.246576 -0.236834 -0.235553 -0.403714 -0.297020 -0.062791 0.208154 0.260728 0.251059 0.235063 0.261736 0.230159 0.230494 0.254171 0.281581 0.339986 0.315745 0.377233 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 19 20 Cl Cl O O O N C C C C C C C C C C C C C C 0.002155 -0.056915 -0.330732 -0.040785 -0.215702 -0.023909 0.374665 0.205087 -0.115059 0.279267 -0.138923 -0.057258 0.396036 -0.016417 -0.006340 -0.235553 -0.149543 -0.015438 -0.062791 0.208154 0.00000 3.61275291e-01 1.06376187e+00 1.41090442e+00 2.46497131e+02 8.17435542e+00 1.56159191e+02 -1.49157288e+00 4.78223676e+00 1.56040783e+02 -0.0032 -0.0027 -0.0024 2.9780 4.6769 8.6455 15.3460 23.0620 29.0048 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9392 23.0282 28.9402 41.0790 41.5454 83.4054 114.9874 150.0528 154.3852 168.2995 196.1069 215.3441 241.0006 271.2707 308.1389 316.7655 337.6481 362.2418 386.6732 399.0931 446.9592 451.8768 478.1391 488.2551 511.1080 517.3735 528.3342 545.6963 561.6809 569.6106 595.4729 623.4908 652.1827 678.5143 723.1862 742.0406 756.8531 770.6823 810.5997 819.2358 837.1803 846.6564 865.8985 876.6555 923.4094 927.1828 946.0196 980.9521 1021.6169 1038.1915 1049.7092 1094.1026 1097.5135 1161.0437 1168.8960 1173.6679 1186.3389 1198.9853 1221.5237 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