Gaussian 09 GINC-KIMIK2025 CBGUSER 000151597 EM64L-G09RevD.01 2-Sep-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 299.0646999999998 0 1 AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13942.inp" -scrdir="/scratch/" chk=000151597.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 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 8 8 9 9 10 11 11 13 13 14 15 15 16 17 17 18 19 20 20 20 14 16 6 24 12 20 12 7 8 12 9 11 10 13 10 14 15 16 21 17 22 18 19 23 18 19 25 26 27 28 29 30 1.7216 1.723 1.4146 0.9723 1.3635 1.4311 1.2235 1.5218 1.5198 1.4972 1.4141 1.3861 1.4139 1.3861 1.448 1.3855 1.3854 1.396 1.0854 1.396 1.0845 1.398 1.398 1.0803 1.4047 1.4049 1.0868 1.0892 1.087 1.094 1.0932 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 6 12 3 3 3 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 7 7 16 4 4 5 8 8 17 1 1 9 10 10 19 2 2 11 13 13 19 14 14 16 15 15 17 4 4 4 28 28 29 3 4 6 6 6 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 19 19 19 20 20 20 20 20 20 24 20 7 8 12 8 12 12 9 11 11 10 13 13 10 14 14 9 15 15 16 21 21 5 6 6 17 22 22 9 18 18 19 23 23 11 18 18 19 25 25 16 26 26 17 27 27 28 29 30 29 30 30 108.579 115.4437 109.7412 111.8675 108.2019 101.8756 112.4811 112.6149 110.1704 128.6323 121.1973 110.2512 128.5111 121.2369 108.8596 120.6048 130.5356 108.8431 120.584 130.5727 118.1579 120.4754 121.3667 126.4088 109.5331 124.0581 118.1375 121.3147 120.5478 125.2862 116.3731 118.3407 118.3439 123.8078 117.8483 119.5898 119.6245 120.7856 120.7733 119.7137 119.513 120.9137 119.9638 119.1225 120.924 119.6586 119.4174 110.2447 108.1023 110.2302 108.7354 110.7301 108.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 24 24 24 20 20 12 12 12 3 3 8 8 12 12 3 3 7 7 12 12 3 3 7 7 8 8 6 6 11 11 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 21 21 8 8 22 22 1 1 9 9 10 10 23 23 2 2 11 11 13 13 25 25 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 12 12 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 8 12 5 6 28 29 30 9 11 9 11 9 11 10 13 10 13 10 13 4 5 4 5 4 5 10 14 10 14 16 21 16 21 9 15 9 15 17 22 17 22 8 15 8 15 1 18 1 18 19 23 19 23 2 18 2 18 19 25 19 25 16 26 16 26 17 27 17 27 14 26 14 26 15 27 15 27 -160.9255 -48.6157 76.0051 -0.0072 179.9698 -61.2492 -179.9829 61.2981 118.7859 -61.1397 0.1111 -179.8145 -120.7051 59.3693 -117.2545 62.4126 -0.1047 179.5623 120.6181 -59.7148 175.8447 -4.1776 54.4533 -125.5691 -59.9809 119.9968 -0.0801 -179.9882 179.852 -0.0561 179.9698 -0.0061 0.0515 -179.9245 0.0636 179.9148 -179.6317 0.2195 -179.852 0.2334 -0.2173 179.8681 0.0104 -179.821 179.9063 0.0749 -179.9598 0.0198 0.1546 -179.8658 -0.0716 179.9826 179.743 -0.2028 -179.9839 -0.0128 -0.0082 179.9629 0.0765 -179.9255 179.9919 -0.0101 -180.0 -0.0157 0.0186 -179.9971 -0.0678 -179.9854 179.8812 -0.0364 179.9486 -0.0358 -0.0225 179.9931 0.0664 179.9842 -179.9316 -0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55726 LenC2= 9722 LenP2D= 31455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00663 0.01053 0.01270 0.01350 0.01524 0.01755 0.01842 0.01953 0.02062 0.02063 0.02081 0.02093 0.02095 0.02099 0.02123 0.02184 0.02202 0.02207 0.02212 0.02217 0.02220 0.04279 0.05381 0.06521 0.09617 0.10405 0.10808 0.11192 0.15508 0.15930 0.15997 0.15999 0.16000 0.16018 0.16040 0.16085 0.16211 0.16649 0.18383 0.21120 0.22006 0.22671 0.23566 0.24089 0.24532 0.24838 0.24991 0.25036 0.25126 0.25862 0.26376 0.28066 0.29123 0.29496 0.31280 0.33375 0.34339 0.34403 0.34491 0.34936 0.35173 0.35212 0.35386 0.35528 0.36083 0.37600 0.37634 0.40437 0.40461 0.40899 0.42771 0.43080 0.43754 0.44498 0.45811 0.46247 0.47265 0.47549 0.47746 0.50337 0.52260 0.53353 0.92962 RFO step: Lambda=-3.11796490D-08. 1 2 0.00051712 0.00000012 0.00000017 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45000 3.44015 2.75057 1.88938 2.58785 2.81337 2.37641 2.89668 2.90366 2.93634 2.69937 2.64296 2.69290 2.64611 2.79798 2.65985 2.66850 2.66723 2.06543 2.67948 2.07016 2.66821 2.67644 2.06443 2.66181 2.67491 2.06993 2.06434 2.07034 2.08317 2.07458 2.08297 1.86784 2.03125 1.95165 1.98636 1.87445 1.78148 1.95560 1.91521 1.92393 2.21229 2.14677 1.93059 2.22811 2.12438 1.89859 2.04802 2.33629 1.88916 2.08960 2.30419 2.04471 2.12113 2.11722 2.17733 1.97892 2.12676 2.06778 2.10949 2.10584 2.11850 2.04168 2.12300 2.07191 2.11089 2.10037 2.08036 2.06641 2.13641 2.09916 2.09289 2.09113 2.06720 2.10494 2.11102 2.11339 2.08327 2.08650 1.91674 1.82328 1.91911 1.94372 1.91463 1.94459 2.32663 -1.94910 0.17443 -0.01862 3.10276 -1.07344 3.12347 1.03498 2.17081 -0.94966 0.04102 -3.07945 -2.00679 1.15592 -2.14572 0.98054 -0.03992 3.08635 2.03670 -1.12022 2.99861 -0.16253 0.84884 -2.31230 -1.11714 2.00490 -0.02853 3.13515 3.09288 -0.02661 3.13756 0.01299 0.01959 -3.10497 0.02514 -3.13701 -3.10219 0.01885 -3.13529 -0.00749 -0.01056 3.11724 0.00211 -3.11546 3.11648 -0.00109 -3.13045 0.01511 0.04016 -3.09746 -0.01195 3.13682 3.10337 -0.03105 -3.13941 -0.00092 -0.01480 3.12369 -0.00415 3.13420 -3.13198 0.00637 -3.13571 -0.00261 0.00208 3.13518 -0.00249 -3.13605 3.13198 -0.00158 3.12889 -0.00418 -0.00962 3.14049 0.01073 -3.13890 -3.12762 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0.00030 0.00047 0.00001 0.00018 0.00020 0.00018 0.00010 0.00008 -0.00011 -0.00015 0.00001 -0.00004 -0.00015 -0.00007 -0.00015 -0.00008 0.00002 0.00005 0.00002 0.00006 -0.00003 -0.00012 0.00000 -0.00009 -0.00010 -0.00010 -0.00013 -0.00013 0.00006 0.00003 0.00015 0.00012 -0.00007 -0.00008 -0.00002 -0.00003 0.00005 0.00004 0.00002 0.00001 0.00003 0.00005 0.00003 0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00005 0.00003 0.00006 0.00004 -0.00008 -0.00002 -0.00007 -0.00001 3.44991 3.44008 2.75080 1.88938 2.58787 2.81336 2.37649 2.89660 2.90369 2.93616 2.69936 2.64295 2.69289 2.64608 2.79802 2.65988 2.66853 2.66727 2.06543 2.67951 2.07016 2.66821 2.67643 2.06444 2.66180 2.67491 2.06993 2.06435 2.07034 2.08319 2.07457 2.08297 1.86768 2.03132 1.95150 1.98603 1.87447 1.78150 1.95589 1.91538 1.92395 2.21225 2.14678 1.93059 2.22806 2.12444 1.89859 2.04802 2.33629 1.88915 2.08955 2.30425 2.04471 2.12120 2.11715 2.17726 1.97885 2.12690 2.06775 2.10952 2.10583 2.11844 2.04176 2.12298 2.07192 2.11083 2.10041 2.08037 2.06644 2.13638 2.09915 2.09289 2.09113 2.06723 2.10489 2.11103 2.11340 2.08325 2.08651 1.91678 1.82327 1.91909 1.94374 1.91453 1.94466 2.32611 -1.94992 0.17363 -0.01866 3.10290 -1.07375 3.12312 1.03457 2.17007 -0.95030 0.04075 -3.07962 -2.00741 1.15541 -2.14512 0.98115 -0.03966 3.08661 2.03738 -1.11953 2.99892 -0.16205 0.84914 -2.31184 -1.11713 2.00508 -0.02833 3.13533 3.09298 -0.02654 3.13745 0.01284 0.01960 -3.10501 0.02499 -3.13708 -3.10234 0.01877 -3.13527 -0.00744 -0.01054 3.11729 0.00208 -3.11557 3.11648 -0.00117 -3.13054 0.01502 0.04003 -3.09759 -0.01189 3.13685 3.10352 -0.03093 -3.13947 -0.00099 -0.01482 3.12366 -0.00409 3.13425 -3.13195 0.00639 -3.13568 -0.00256 0.00211 3.13523 -0.00247 -3.13609 3.13202 -0.00159 3.12894 -0.00415 -0.00956 3.14053 0.01066 -3.13893 -3.12769 0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.002330 0.000517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.067069e-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 8 8 9 9 10 11 11 13 13 14 15 15 16 17 17 18 19 20 20 20 14 16 6 24 12 20 12 7 8 12 9 11 10 13 10 14 15 16 21 17 22 18 19 23 18 19 25 26 27 28 29 30 1.8257 1.8204 1.4555 0.9998 1.3694 1.4888 1.2575 1.5329 1.5366 1.5538 1.4284 1.3986 1.425 1.4003 1.4806 1.4075 1.4121 1.4114 1.093 1.4179 1.0955 1.412 1.4163 1.0925 1.4086 1.4155 1.0954 1.0924 1.0956 1.1024 1.0978 1.1023 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 6 12 3 3 3 7 7 8 6 6 9 6 6 10 7 7 10 8 8 9 7 7 16 4 4 5 8 8 17 1 1 9 10 10 19 2 2 11 13 13 19 14 14 16 15 15 17 4 4 4 28 28 29 3 4 6 6 6 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 19 19 19 20 20 20 20 20 20 24 20 7 8 12 8 12 12 9 11 11 10 13 13 10 14 14 9 15 15 16 21 21 5 6 6 17 22 22 9 18 18 19 23 23 11 18 18 19 25 25 16 26 26 17 27 27 28 29 30 29 30 30 107.0195 116.382 111.8214 113.8101 107.3982 102.0715 112.0474 109.7334 110.2331 126.7546 123.0008 110.6146 127.6613 121.7182 108.7813 117.3427 133.8596 108.241 119.7254 132.0202 117.1531 121.5318 121.3077 124.7519 113.3835 121.8542 118.4748 120.8649 120.6555 121.3812 116.9796 121.6389 118.7115 120.9449 120.3423 119.1959 118.3967 122.4071 120.2733 119.9138 119.8127 118.4416 120.604 120.9526 121.0881 119.3629 119.5474 109.8209 104.4665 109.9567 111.3667 109.7001 111.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 24 24 24 20 20 12 12 12 3 3 8 8 12 12 3 3 7 7 12 12 3 3 7 7 8 8 6 6 11 11 6 6 9 9 6 6 13 13 6 6 10 10 7 7 14 14 7 7 10 10 8 8 9 9 7 7 21 21 8 8 22 22 1 1 9 9 10 10 23 23 2 2 11 11 13 13 25 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 12 12 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 8 12 5 6 28 29 30 9 11 9 11 9 11 10 13 10 13 10 13 4 5 4 5 4 5 10 14 10 14 16 21 16 21 9 15 9 15 17 22 17 22 8 15 8 15 1 18 1 18 19 23 19 23 2 18 2 18 19 25 19 25 16 26 16 26 17 27 17 27 14 26 14 26 15 27 15 133.3062 -111.675 9.9943 -1.0671 177.775 -61.5037 178.9617 59.2998 124.3782 -54.4117 2.3504 -176.4395 -114.9806 66.2295 -122.9409 56.181 -2.287 176.8349 116.6943 -64.1838 171.808 -9.3121 48.6349 -132.4852 -64.0077 114.8723 -1.6349 179.6311 177.209 -1.5249 179.7688 0.7446 1.1226 -177.9016 1.4403 -179.7374 -177.7425 1.0798 -179.639 -0.4293 -0.6052 178.6045 0.1208 -178.5025 178.561 -0.0623 -179.3613 0.866 2.3012 -177.4716 -0.6844 179.7264 177.81 -1.7792 -179.8747 -0.0525 -0.8482 178.974 -0.2376 179.5767 -179.449 0.3653 -179.6632 -0.1497 0.1191 179.6325 -0.1427 -179.6825 179.4491 -0.0908 179.2722 -0.2395 -0.5514 179.9369 0.615 -179.846 -179.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.0646999999998 AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344322 0.000000 6.048117 5.675354 0.000000 5.798224 5.799109 3.554885 0.000000 7.343075 6.369952 2.646324 2.310096 0.000000 5.161044 5.321534 1.414567 2.337892 2.406335 0.000000 4.060380 3.976836 2.402351 2.820244 3.507807 1.521844 0.000000 4.708133 6.329500 2.431550 2.873088 3.474668 1.519840 2.361753 0.000000 2.763931 4.500240 3.379802 3.455386 4.630724 2.408273 1.414096 2.327710 0.000000 3.335054 5.926120 3.392605 3.482156 4.615462 2.407617 2.328115 1.413891 1.447991 0.000000 4.555686 2.700529 3.124369 3.499803 3.966669 2.621285 1.386087 3.727616 2.439565 3.645997 0.000000 6.164612 5.754150 2.359167 1.363484 1.223544 1.497186 2.509992 2.510276 3.495343 3.495591 3.212418 0.000000 5.740815 7.703323 3.169837 3.593444 3.903727 2.618141 3.727420 1.386099 3.645904 2.439870 5.069600 3.213738 0.000000 1.721587 4.015352 4.594382 4.499040 5.837799 3.723139 2.431934 3.685939 1.385520 2.573735 2.837466 4.711122 4.952286 0.000000 3.284083 7.034646 4.614791 4.545541 5.810429 3.721867 3.686368 2.431421 2.574033 1.385425 4.952385 4.711502 2.837610 3.249567 0.000000 3.983609 1.722969 4.399030 4.521510 5.319725 3.850251 2.386699 4.685315 2.777431 4.204914 1.396008 4.494887 6.069932 2.438332 5.321049 0.000000 5.695555 8.581346 4.443101 4.620089 5.256084 3.847427 4.685406 2.386466 4.205099 2.777751 6.070057 4.496143 1.396021 5.321155 2.438606 6.883378 0.000000 2.656403 2.708266 4.996445 4.939127 6.113618 4.275551 2.769132 4.668443 2.390194 3.791393 2.435064 5.106612 6.021404 1.397990 4.625403 1.404737 6.569084 0.000000 4.632025 8.291743 5.030458 5.017196 6.065375 4.273278 4.668598 2.768552 3.791521 2.390139 6.021392 5.107272 2.435090 4.625346 1.397974 6.568901 1.404925 5.982254 0.000000 7.006563 6.606717 4.719880 1.431073 2.721965 3.667792 4.166297 4.206768 4.832239 4.853850 4.603892 2.362977 4.685210 5.763271 5.804415 5.564827 5.656094 6.075457 6.147573 0.000000 5.640919 2.869246 3.100759 3.659926 3.592047 2.897785 2.150669 4.265606 3.424194 4.477213 1.085405 3.157963 5.504744 3.922830 5.835932 2.168949 6.651984 3.425536 6.789810 4.560562 0.000000 6.760356 8.211086 3.166479 3.772311 3.527462 2.907991 4.277044 2.158672 4.485108 3.429023 5.517690 3.173523 1.084470 5.843156 3.922073 6.663619 2.159605 6.799245 3.419335 4.663327 5.759128 0.000000 2.613926 7.126108 5.489296 5.306521 6.738722 4.587271 4.254197 3.434308 2.935288 2.179912 5.372483 5.592771 3.916796 3.136081 1.080311 5.469427 3.399407 4.526506 2.128937 6.537445 6.351796 5.001115 0.000000 6.656453 6.646202 0.972305 3.887066 2.730414 1.955201 3.225975 2.523127 4.031886 3.711984 4.070785 2.653909 2.806860 5.322369 4.770806 5.344576 4.094227 5.863485 4.911870 4.954487 4.030659 2.542071 5.735371 0.000000 6.699298 9.643403 5.224377 5.409499 5.872853 4.756732 5.717655 3.375172 5.290696 3.864356 7.096059 5.261480 2.152648 6.401190 3.416093 7.953476 1.086754 7.655722 2.158500 6.295474 7.619572 2.485897 4.280684 4.719190 0.000000 2.772181 2.839542 6.057993 5.921680 7.168008 5.364053 3.858088 5.697725 3.381899 4.713379 3.412444 6.167550 7.027569 2.159087 5.371574 2.156112 7.476320 1.089172 6.761843 6.984297 4.315219 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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 0.74381 1.22404 0.97458 1.00916 1.09169 0.91639 1.80380 1.78459 1.80052 0.22659 0.22823 0.22753 0.94343 0.69876 0.89479 0.94177 0.55708 0.91610 0.74382 1.22404 0.97446 1.00967 1.08958 0.92179 1.78608 1.80039 1.80240 0.22804 0.22707 0.22746 0.71838 0.89851 0.91776 0.58413 0.88268 0.95687 1.13228 0.85944 0.94386 0.91173 1.10001 1.33477 1.03234 0.31231 0.48419 0.28266 1.13231 0.85932 0.94909 0.87280 1.26005 1.18513 1.00844 0.45380 0.36549 0.13535 1.13250 0.85915 0.97846 0.83474 1.01368 1.10219 1.27552 0.35543 0.22908 0.40720 1.17427 0.81355 0.73483 0.61949 0.91639 0.91092 0.76905 0.25351 0.03733 0.03102 1.17432 0.81361 0.75821 0.37361 0.91212 0.89455 0.80442 -0.10955 -0.17141 0.12802 1.17431 0.81364 0.75471 0.37639 0.93407 0.87890 0.80577 -0.10435 -0.13526 0.18717 1.17424 0.81364 0.75338 0.40372 0.92759 0.91034 0.81583 -0.11116 -0.16218 0.14827 1.17428 0.81365 0.75746 0.41704 0.91239 0.92994 0.80128 -0.06207 -0.08798 0.17714 1.17427 0.81392 0.74729 0.55824 0.91509 0.94604 0.79662 0.02433 0.23743 0.21137 1.17452 0.81380 0.80323 0.22496 0.74896 0.90930 0.83011 0.17210 0.06375 0.04493 1.17430 0.81397 0.74935 0.54385 0.93491 0.92948 0.78966 0.05996 0.19651 0.24982 1.17428 0.81379 0.73738 0.72808 0.97042 0.80459 0.84703 0.11372 -0.02754 0.22790 1.17431 0.81396 0.75240 0.53990 0.93335 0.93743 0.77649 0.08128 0.15333 0.23037 1.17436 0.81396 0.75159 0.61328 0.82465 0.92612 0.84972 -0.04719 0.03057 0.23518 1.17438 0.81411 0.75596 0.52061 0.94667 0.90170 0.77269 0.15510 -0.01109 0.21200 1.17433 0.81398 0.74921 0.51416 0.93139 0.90061 0.80270 0.10130 0.03396 0.19989 1.17439 0.81408 0.75607 0.52599 0.92691 0.92210 0.76853 0.01766 0.12192 0.22138 1.17427 0.81432 0.75099 0.66551 0.97987 0.83183 0.85829 0.18866 0.11417 0.14865 0.51394 0.19645 0.52128 0.21909 0.51844 0.20952 0.49279 0.14369 0.51946 0.24498 0.51127 0.21632 0.51954 0.24399 0.51418 0.24515 0.51526 0.24243 0.51377 0.24278 -2.8005 0.6464 2.4251 3.7606 -118.8543 -127.2007 -127.1242 -0.7231 1.9892 -6.7670 5.5388 -2.8076 -2.7312 -0.7231 1.9892 -6.7670 -179.4709 -10.8556 1.1203 -44.3386 -1.0099 -11.8703 -52.7551 -37.9764 30.6823 1.0256 -4218.6053 -3012.5833 -693.2532 -16.9791 47.8528 -140.0849 -115.6014 9.8869 -94.3311 -1159.5316 -854.3278 -574.5639 10.6407 -37.2362 30.8237 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 0 299.0646999999998 AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530773 0.000000 6.250691 5.754860 0.000000 5.843142 5.942961 3.657748 0.000000 7.441704 6.595458 2.679380 2.328100 0.000000 5.246594 5.416477 1.455541 2.445162 2.461371 0.000000 4.132839 4.081623 2.475264 2.895116 3.606915 1.532855 0.000000 4.798845 6.462072 2.507066 2.987072 3.466960 1.536551 2.386582 0.000000 2.826729 4.641698 3.501676 3.495034 4.688509 2.429941 1.428447 2.354532 0.000000 3.419956 6.093934 3.518404 3.547031 4.625692 2.435880 2.365291 1.425020 1.480629 0.000000 4.662554 2.795160 3.129210 3.581848 4.100786 2.621338 1.398594 3.757174 2.484503 3.706441 0.000000 6.213569 5.900792 2.426019 1.369431 1.257542 1.553844 2.559729 2.527391 3.509112 3.498481 3.278606 0.000000 5.858665 7.840764 3.199625 3.742492 3.848595 2.636456 3.761956 1.400259 3.692210 2.467697 5.101872 3.234695 0.000000 1.825660 4.094575 4.708169 4.513135 5.897104 3.743605 2.422518 3.745571 1.407535 2.657339 2.837928 4.716359 5.043077 0.000000 3.409357 7.253782 4.756947 4.619503 5.805172 3.769336 3.754168 2.453628 2.643003 1.412110 5.051318 4.717616 2.861686 3.401329 0.000000 4.084781 1.820447 4.440417 4.580907 5.454004 3.864163 2.397914 4.729066 2.821433 4.276341 1.411437 4.551891 6.124025 2.423242 5.441091 0.000000 5.842127 8.768940 4.517293 4.769281 5.205188 3.893083 4.751427 2.421662 4.281730 2.825713 6.143321 4.521745 1.417922 5.462632 2.465756 6.981902 0.000000 2.768675 2.781556 5.111720 4.994481 6.239683 4.327171 2.805155 4.755206 2.461662 3.901793 2.471275 5.164549 6.129353 1.411955 4.792111 1.408570 6.724427 0.000000 4.780531 8.509382 5.147066 5.126966 6.029978 4.323408 4.741791 2.799134 3.872003 2.433428 6.116307 5.119128 2.457189 4.787848 1.416310 6.690081 1.415502 6.157879 0.000000 7.102901 6.867592 4.853235 1.488771 2.764268 3.824206 4.324432 4.344672 4.940865 4.955512 4.796300 2.429742 4.838030 5.851761 5.895343 5.737084 5.798264 6.221856 6.255123 0.000000 5.755207 2.941386 3.047117 3.786229 3.776749 2.902653 2.179341 4.295779 3.476523 4.539845 1.092977 3.268737 5.528386 3.930754 5.931878 2.188607 6.714575 3.461675 6.876692 4.810627 0.000000 6.879866 8.315722 3.127499 3.947879 3.454717 2.914195 4.299670 2.175935 4.527101 3.461884 5.525131 3.209992 1.095482 5.920479 3.957099 6.695030 2.189650 6.889223 3.452967 4.846090 5.752356 0.000000 2.705897 7.327589 5.632604 5.341707 6.730604 4.620522 4.296328 3.451529 2.969631 2.184953 5.452828 5.580695 3.954100 3.264847 1.092452 5.569074 3.453839 4.668875 2.182342 6.595134 6.432544 5.049500 0.000000 7.116442 6.271332 0.999818 3.644696 2.048044 1.992523 3.190334 3.081032 4.313167 4.266119 3.706738 2.284065 3.522647 5.541883 5.480791 5.093160 4.917752 5.886607 5.731990 4.596806 3.388215 3.155535 6.414207 0.000000 6.859602 9.831384 5.280161 5.577737 5.809798 4.805662 5.787966 3.417587 5.375127 3.920961 7.169509 5.295789 2.181606 6.553519 3.453001 8.055197 1.095361 7.819047 2.178339 6.450502 7.678543 2.522750 4.351408 5.558802 0.000000 2.879443 2.913004 6.178531 5.970553 7.298665 5.418629 3.897544 5.786126 3.449386 4.822953 3.459202 6.225618 7.139862 2.181160 5.542865 2.181795 7.638233 1.092402 6.945856 7.123766 4.362428 7.939053 5.235409 6.959231 8.730147 0.000000 5.210449 9.422262 6.217751 6.111696 7.079942 5.418056 5.775792 3.894671 4.796538 3.425997 7.130667 6.182282 3.445897 5.545329 2.174376 7.607365 2.175651 6.947962 1.095575 7.163202 7.930039 4.353974 2.505411 6.800235 2.500363 7.642685 0.000000 7.772401 7.845613 5.067885 2.131815 2.775229 4.163172 4.968129 4.485904 5.545194 5.287522 5.600215 2.733633 4.653939 6.593268 6.104941 6.642414 5.566865 7.099571 6.213897 1.102367 5.583165 4.484885 6.900989 4.687864 6.054076 8.041725 7.077131 0.000000 6.915126 7.029698 5.686356 2.058700 3.822530 4.502099 4.745319 4.843301 5.124986 5.185185 5.197120 3.296517 5.385640 5.851552 5.982611 5.917730 6.159004 6.229065 6.416732 1.097823 5.359318 5.554356 6.541846 5.550257 6.832950 7.027756 7.237472 1.817214 0.000000 7.696747 6.617680 4.999926 2.133448 2.735029 4.179793 4.601790 5.009196 5.449844 5.671618 4.778075 2.720074 5.590626 6.290823 6.743294 5.737470 6.677438 6.435967 7.176495 1.102259 4.566085 5.498185 7.438217 4.627420 7.342055 7.316805 8.130134 1.802609 1.817668 0.000000 0.3386114 0.2463305 0.1687709 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55726 LenC2= 9670 LenP2D= 31103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1721.80277985827 -1721.80291020068 -0.000130342414 -1722.04858762010 -0.245677419415 -1721.89977049271 0.148817127383 -1722.16251914869 -0.262748655982 -1722.17303537691 -0.010516228214 -1722.17442408545 -0.001388708537 -1722.17471076524 -0.000286679795 -1722.17472510746 -0.000014342216 -1722.17472596237 -0.000000854912 -1722.17468580196 0.000040160409 -1722.17468617667 -0.000000374709 -1722.17468598814 0.000000188526 -1722.17468629037 -0.000000302225 -1722.17468629525 -0.000000004878 -1722.17468629563 -0.000000000385 -1722.17468629574 -0.000000000108 -1722.17468629574 -0.000000000004 -1722.17468629574 0.000000000005 -1722.17468630 19 1.717254482986e+03 -7.620696821151e+03 2.400170474676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10181014e+00 2.54323656e-01 9.54115418e-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 29 30 17 17 8 8 8 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 -0.005488884 0.042705442 0.013192025 0.040068639 -0.015855914 -0.002160526 0.016959951 -0.002069886 -0.028490295 0.004133513 0.014736004 0.004954928 -0.011694388 -0.035871729 -0.006290933 0.004757278 0.021180448 -0.000016016 0.004249978 0.003212918 0.001472423 0.004410989 0.000786571 0.006718084 -0.010593921 0.001247652 -0.000021991 0.000431471 -0.004060929 -0.001391868 -0.007974447 -0.013503056 -0.004575569 0.005221109 0.016510401 0.008620288 0.001492420 -0.009346012 -0.003611857 0.016874824 -0.033382577 -0.009376144 -0.007917077 0.013868472 0.003239833 -0.027365659 0.019262033 0.003891142 -0.012470261 0.008988229 0.000930123 0.016092887 -0.002135022 0.000418495 -0.010245620 0.001815885 -0.000020794 -0.002616322 -0.014284814 0.020615718 0.002137100 -0.005454733 -0.002303570 -0.005364685 -0.007029131 -0.001428504 0.007405697 0.004131399 0.001887462 -0.014014674 -0.005503017 -0.007676857 -0.006082125 0.000440662 -0.000389847 0.002686107 0.002242548 0.000887044 -0.003063669 0.004706439 0.001355508 -0.004816342 -0.005774384 -0.001330767 0.001495294 0.005622257 0.002457619 0.001290817 -0.007186155 -0.001555154 0.042705442 0.012022834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1722.20272412371 -1722.20277259170 -0.000048467984 -1722.20277152589 0.000001065806 -1722.20277334367 -0.000001817775 -1722.20277333703 0.000000006640 -1722.20277341901 -0.000000081987 -1722.20277342017 -0.000000001153 -1722.20277342027 -0.000000000105 -1722.20277342032 -0.000000000049 -1722.20277342031 0.000000000013 -1722.20277342 10 1.715826599217e+03 -7.549061490253e+03 2.365222667629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 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 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 -100.717453 -100.713386 -18.839544 -18.796509 -18.774263 -10.059239 -10.002110 -9.986543 -9.983779 -9.972825 -9.945005 -9.942006 -9.939680 -9.933850 -9.933687 -9.928264 -9.920798 -9.919985 -9.919243 -9.918143 -9.196461 -9.192374 -7.022207 -7.018238 -7.008499 -7.008157 -7.004376 -7.003972 -1.045374 -0.971397 -0.944196 -0.843338 -0.810413 -0.798531 -0.770718 -0.735794 -0.712357 -0.692935 -0.689466 -0.661846 -0.644126 -0.589102 -0.565020 -0.552578 -0.537752 -0.527736 -0.502012 -0.487886 -0.468346 -0.458074 -0.446072 -0.443522 -0.428080 -0.419414 -0.412275 -0.408420 -0.398764 -0.395431 -0.388727 -0.381652 -0.373746 -0.354924 -0.346784 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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 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 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 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 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 0.74384 1.22401 0.97484 1.00971 1.09076 0.92564 1.80334 1.78434 1.79975 0.22698 0.22883 0.22795 0.93319 0.68807 0.88069 0.96092 0.61743 0.92295 0.74384 1.22401 0.97472 1.01008 1.09022 0.92673 1.78516 1.79998 1.80231 0.22863 0.22750 0.22776 0.69991 0.88828 0.91319 0.62542 0.90603 0.97042 1.13236 0.85938 0.94560 0.92778 1.30697 1.09877 1.02990 0.48048 0.30163 0.33374 1.13239 0.85926 0.95413 0.88477 1.24515 1.17645 0.99808 0.44790 0.37534 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0.75618 0.53087 0.93871 0.88991 0.77181 0.14946 -0.00585 0.21208 1.17435 0.81402 0.75085 0.52691 0.92955 0.89150 0.80486 0.11771 0.04890 0.19427 1.17442 0.81412 0.75617 0.53362 0.91582 0.91266 0.77156 0.02026 0.11850 0.21717 1.17438 0.81429 0.75330 0.68537 0.97134 0.82017 0.83593 0.18725 0.11609 0.14559 0.50935 0.20243 0.51448 0.22431 0.51270 0.22003 0.47001 0.15525 0.51527 0.25297 0.50686 0.21275 0.51530 0.25361 0.50925 0.24295 0.51176 0.24259 0.50903 0.24169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O 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 -0.043234 -0.044189 -0.416623 -0.228370 -0.251110 -0.353128 0.395433 0.409767 0.335210 0.214224 -0.435492 0.212127 -0.450854 -0.308739 -0.391252 -0.098509 -0.231737 -0.252937 -0.234298 -0.503703 0.288219 0.261205 0.267266 0.374744 0.231761 0.280386 0.231086 0.247803 0.245656 0.249288 0.00000 -9.80909139e-01 -4.38191346e-01 1.24986623e+00 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AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000151597 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0646999999998 0 1 AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14742.inp" -scrdir="/scratch/" chk=000151597-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 000151597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 35 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 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 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| 0.000138 0.000044 0.023504 0.005434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1745.8093811047 236 544 236 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0646999999998 AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.530774 0.000000 6.250692 5.754860 0.000000 5.843142 5.942962 3.657748 0.000000 7.441705 6.595459 2.679380 2.328101 0.000000 5.246594 5.416478 1.455541 2.445162 2.461372 0.000000 4.132839 4.081624 2.475264 2.895116 3.606916 1.532855 0.000000 4.798845 6.462073 2.507066 2.987072 3.466960 1.536551 2.386582 0.000000 2.826730 4.641698 3.501676 3.495034 4.688510 2.429941 1.428447 2.354532 0.000000 3.419957 6.093935 3.518404 3.547030 4.625692 2.435880 2.365291 1.425019 1.480630 0.000000 4.662555 2.795161 3.129210 3.581848 4.100786 2.621338 1.398594 3.757175 2.484503 3.706441 0.000000 6.213569 5.900793 2.426018 1.369432 1.257543 1.553843 2.559729 2.527391 3.509112 3.498480 3.278606 0.000000 5.858666 7.840765 3.199625 3.742491 3.848595 2.636456 3.761957 1.400259 3.692210 2.467697 5.101873 3.234695 0.000000 1.825660 4.094576 4.708168 4.513135 5.897104 3.743605 2.422517 3.745571 1.407534 2.657339 2.837928 4.716358 5.043077 0.000000 3.409358 7.253783 4.756946 4.619502 5.805172 3.769336 3.754168 2.453628 2.643003 1.412110 5.051318 4.717616 2.861686 3.401330 0.000000 4.084781 1.820448 4.440417 4.580907 5.454004 3.864163 2.397914 4.729066 2.821433 4.276341 1.411437 4.551891 6.124025 2.423242 5.441091 0.000000 5.842127 8.768941 4.517292 4.769280 5.205188 3.893082 4.751427 2.421662 4.281730 2.825713 6.143321 4.521745 1.417922 5.462632 2.465755 6.981902 0.000000 2.768675 2.781557 5.111719 4.994481 6.239683 4.327170 2.805154 4.755206 2.461662 3.901794 2.471275 5.164549 6.129353 1.411954 4.792111 1.408570 6.724427 0.000000 4.780531 8.509383 5.147066 5.126966 6.029978 4.323408 4.741791 2.799133 3.872004 2.433428 6.116307 5.119128 2.457190 4.787848 1.416310 6.690080 1.415502 6.157879 0.000000 7.102901 6.867592 4.853235 1.488770 2.764269 3.824206 4.324432 4.344672 4.940865 4.955512 4.796300 2.429743 4.838029 5.851761 5.895343 5.737084 5.798263 6.221855 6.255122 0.000000 5.755207 2.941386 3.047117 3.786229 3.776749 2.902653 2.179341 4.295779 3.476523 4.539845 1.092976 3.268736 5.528386 3.930753 5.931878 2.188606 6.714575 3.461674 6.876691 4.810627 0.000000 6.879867 8.315723 3.127500 3.947879 3.454718 2.914195 4.299671 2.175935 4.527101 3.461884 5.525131 3.209992 1.095481 5.920479 3.957099 6.695030 2.189650 6.889223 3.452967 4.846090 5.752356 0.000000 2.705897 7.327589 5.632603 5.341707 6.730604 4.620522 4.296327 3.451529 2.969631 2.184953 5.452828 5.580694 3.954100 3.264847 1.092452 5.569074 3.453838 4.668874 2.182342 6.595133 6.432543 5.049499 0.000000 7.116443 6.271333 0.999818 3.644697 2.048044 1.992524 3.190335 3.081032 4.313167 4.266119 3.706739 2.284065 3.522648 5.541884 5.480791 5.093160 4.917752 5.886607 5.731991 4.596806 3.388216 3.155536 6.414207 0.000000 6.859602 9.831385 5.280161 5.577736 5.809798 4.805662 5.787966 3.417587 5.375128 3.920961 7.169510 5.295789 2.181606 6.553520 3.453001 8.055198 1.095362 7.819047 2.178340 6.450502 7.678543 2.522750 4.351408 5.558803 0.000000 2.879443 2.913005 6.178531 5.970553 7.298666 5.418629 3.897544 5.786127 3.449386 4.822954 3.459203 6.225618 7.139863 2.181161 5.542866 2.181795 7.638234 1.092403 6.945856 7.123766 4.362428 7.939054 5.235409 6.959232 8.730148 0.000000 5.210449 9.422263 6.217751 6.111696 7.079942 5.418056 5.775792 3.894672 4.796538 3.425997 7.130668 6.182282 3.445898 5.545328 2.174376 7.607365 2.175651 6.947961 1.095575 7.163203 7.930039 4.353974 2.505410 6.800236 2.500364 7.642686 0.000000 7.772402 7.845614 5.067885 2.131815 2.775229 4.163172 4.968129 4.485905 5.545194 5.287522 5.600214 2.733634 4.653939 6.593268 6.104941 6.642414 5.566865 7.099570 6.213897 1.102368 5.583164 4.484885 6.900989 4.687864 6.054076 8.041725 7.077132 0.000000 6.915126 7.029698 5.686356 2.058700 3.822531 4.502099 4.745319 4.843301 5.124986 5.185185 5.197119 3.296518 5.385640 5.851551 5.982612 5.917730 6.159003 6.229064 6.416732 1.097822 5.359317 5.554356 6.541846 5.550257 6.832951 7.027756 7.237473 1.817215 0.000000 7.696748 6.617680 4.999925 2.133449 2.735029 4.179793 4.601791 5.009196 5.449844 5.671618 4.778075 2.720075 5.590625 6.290822 6.743294 5.737469 6.677438 6.435967 7.176495 1.102260 4.566084 5.498186 7.438217 4.627419 7.342055 7.316805 8.130134 1.802609 1.817668 0.000000 C15H10Cl2O3 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 0 299.0646999999998 AuxInfo=1/0/N:20,19,17,15,13,11,18,16,10,8,7,14,9,12,6,2,1,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8s9;s7;s4s5s6;s8;s1s9;s10;s2s11;s13;s14s16;s15s17;s4;s11;s13;s15;s3;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386114 0.2463305 0.1687709 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= 11026 NPrTT= 55726 LenC2= 9670 LenP2D= 31103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.26D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1721.86257462434 -1721.82052096960 0.042053654744 -1722.07000538764 -0.249484418048 -1721.96711222833 0.102893159313 -1722.18969337033 -0.222581142000 -1722.20096769395 -0.011274323621 -1722.20241516311 -0.001447469154 -1722.20270296578 -0.000287802670 -1722.20273153082 -0.000028565045 -1722.20273279781 -0.000001266986 -1722.20274128091 -0.000008483098 -1722.20274147971 -0.000000198805 -1722.20274138289 0.000000096818 -1722.20274175028 -0.000000367384 -1722.20274177697 -0.000000026691 -1722.20274177847 -0.000000001500 -1722.20274177866 -0.000000000186 -1722.20274177864 0.000000000011 -1722.20274177867 -0.000000000026 -1722.20274178 19 1.715826696430e+03 -7.549061594862e+03 2.365222775549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727596. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 6.33D+02 1.58D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.11D+02 2.29D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 1.06D+00 1.31D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 1.36D-03 3.82D-03. 83 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 3.57D-07 5.03D-05. 19 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 4.74D-11 5.27D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 8.65D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 465 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.380 -21.542 215.420 9.754 20.040 109.814 492.666 -35.408 440.526 32.617 78.925 186.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2601.600S Sat Sep 2 16:47:42 2017 -100.71746 -100.71339 -18.83953 -18.79650 -18.77427 -10.05923 -10.00211 -9.98654 -9.98377 -9.97282 -9.94500 -9.94200 -9.93968 -9.93385 -9.93369 -9.92826 -9.92079 -9.91998 -9.91924 -9.91814 -9.19646 -9.19238 -7.02221 -7.01824 -7.00850 -7.00816 -7.00438 -7.00397 -1.04537 -0.97139 -0.94419 -0.84334 -0.81041 -0.79853 -0.77072 -0.73579 -0.71236 -0.69293 -0.68946 -0.66185 -0.64412 -0.58910 -0.56502 -0.55258 -0.53775 -0.52773 -0.50201 -0.48789 -0.46834 -0.45807 -0.44607 -0.44352 -0.42808 -0.41941 -0.41227 -0.40842 -0.39876 -0.39543 -0.38872 -0.38165 -0.37374 -0.35492 -0.34678 -0.34437 -0.33289 -0.32578 -0.32141 -0.31827 -0.30362 -0.29633 -0.28836 -0.28299 -0.27634 -0.26986 -0.25939 -0.24919 -0.23731 -0.23038 -0.21019 -0.08657 -0.07875 -0.07271 -0.04507 -0.04195 -0.01836 -0.00552 0.01349 0.03892 0.07080 0.08566 0.09388 0.11577 0.11667 0.11806 0.12759 0.13092 0.13363 0.14306 0.14664 0.15059 0.15921 0.16725 0.18415 0.18719 0.19516 0.20261 0.20416 0.20917 0.21774 0.23593 0.23765 0.25324 0.25865 0.25979 0.26494 0.26803 0.27118 0.27710 0.28186 0.30514 0.30778 0.31687 0.32456 0.32819 0.33376 0.33560 0.34758 0.35242 0.36269 0.36903 0.37850 0.38262 0.38668 0.39328 0.39591 0.39998 0.40910 0.41220 0.42574 0.44399 0.45688 0.46062 0.47492 0.48435 0.49038 0.49295 0.50337 0.50775 0.51791 0.53244 0.53797 0.55630 0.57040 0.58183 0.58745 0.60430 0.61120 0.62424 0.62918 0.64853 0.65777 0.68474 0.69302 0.69430 0.70184 0.71149 0.73358 0.75540 0.76170 0.77779 0.79426 0.79916 0.81393 0.82485 0.83889 0.84496 0.86132 0.89657 0.91287 0.92446 0.93005 0.93718 0.95880 0.97510 0.98652 0.99195 1.02026 1.02864 1.04509 1.04975 1.08277 1.09623 1.11768 1.13303 1.14620 1.14636 1.21089 1.22376 1.24678 1.25151 1.27544 1.33561 1.38808 1.39937 1.46165 1.64136 1.73158 1.78292 5.86220 5.87040 5.89603 5.89936 5.90383 5.94681 8.79396 8.87032 22.23776 22.42594 22.44097 22.48550 22.50567 22.56160 22.57560 22.60829 22.65362 22.66892 22.70008 22.71740 22.72972 22.78807 22.79618 41.48464 41.51424 41.56015 217.69296 217.78415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl O O O 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 -0.043204 -0.044205 -0.416609 -0.228381 -0.251131 -0.353246 0.395538 0.409766 0.335235 0.214330 -0.435599 0.212221 -0.450952 -0.308774 -0.391280 -0.098454 -0.231723 -0.252924 -0.234280 -0.503775 0.288232 0.261234 0.267270 0.374744 0.231753 0.280370 0.231074 0.247812 0.245665 0.249294 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 C C C C C C C C C C C C C C C -0.043204 -0.044205 -0.041865 -0.228381 -0.251131 -0.353246 0.395538 0.409766 0.335235 0.214330 -0.147367 0.212221 -0.189718 -0.308774 -0.124010 -0.098454 0.000030 0.027446 -0.003206 0.238996 0.00000 -1.03651172e+00 -2.66883768e-01 1.25346773e+00 2.62380144e+02 -2.15424936e+01 2.15420437e+02 9.75366193e+00 2.00403745e+01 1.09813981e+02 -6.1050 -4.0119 0.0017 0.0023 0.0027 2.4665 31.0017 34.6748 51.2086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9562 34.6633 51.2047 66.8017 96.9197 104.2253 139.0749 156.1400 164.3385 170.3278 195.6262 208.0857 226.0399 260.0049 291.2507 317.2645 344.5254 345.3842 383.4785 404.1485 434.0739 447.3051 476.8547 502.7311 529.4338 558.0088 569.2276 600.7898 606.5677 676.4774 688.8713 715.9458 746.5912 767.9530 778.0318 790.7229 810.0672 865.6626 878.5341 894.1248 900.9283 934.5394 956.1182 972.6018 993.2085 996.9793 1030.8391 1041.7910 1083.9717 1102.0440 1113.5956 1149.4766 1153.2893 1169.9218 1179.7256 1199.4407 1209.0395 1247.8271 1291.3572 1347.2376 1365.7091 1383.8224 1416.0083 1422.7277 1431.5617 1454.0817 1455.5350 1460.0406 1479.1798 1570.1374 1595.6942 1604.0537 1609.2366 1617.3297 3011.9049 3118.3871 3131.5316 3143.1710 3161.4721 3162.8588 3172.3509 3181.7278 3185.2403 3423.2840 7.1067 8.8722 5.2684 5.2127 1.0796 4.6041 9.3315 6.4540 5.7901 12.5437 4.5931 6.8941 5.5225 8.5937 5.2470 8.8080 6.2458 4.9879 9.6689 6.4278 1.3887 2.8679 4.0281 7.6932 4.6759 6.3014 3.4199 5.6800 6.7470 6.9083 6.4623 6.6959 2.5568 5.7373 1.9149 7.9401 3.6321 1.4267 3.0350 1.5156 2.1226 8.4468 1.5621 4.1738 1.4597 4.4600 2.3298 5.8230 1.7774 2.0000 1.2618 2.8846 1.5637 1.5624 1.4884 3.0754 2.6148 2.3482 1.6086 1.8704 4.7571 3.7043 3.4944 1.2029 3.1150 2.5970 1.0529 1.0515 4.5175 8.9665 7.0396 8.7506 8.8265 7.3088 1.0293 1.1054 1.0860 1.0914 1.0972 1.1053 1.0935 1.0962 1.0933 1.0649 0.0040 0.0063 0.0081 0.0137 0.0060 0.0295 0.1063 0.0927 0.0921 0.2144 0.1036 0.1759 0.1662 0.3423 0.2622 0.5224 0.4368 0.3506 0.8377 0.6186 0.1542 0.3381 0.5397 1.1456 0.7722 1.1560 0.6529 1.2079 1.4626 1.8626 1.8068 2.0222 0.8397 1.9936 0.6830 2.9250 1.4043 0.6299 1.3802 0.7139 1.0151 4.3465 0.8414 2.3262 0.8484 2.6119 1.4587 3.7235 1.2304 1.4311 0.9219 2.2456 1.2254 1.2599 1.2205 2.6068 2.2520 2.1542 1.5804 2.0002 5.2277 4.1795 4.1282 1.4345 3.7613 3.2352 1.3142 1.3207 5.8236 13.0241 10.5609 13.2655 13.4673 11.2641 5.5014 6.3332 6.2748 6.3529 6.4612 6.5148 6.4837 6.5384 6.5354 7.3528 0.1665 0.5594 1.4441 0.8837 0.0223 0.2445 1.4095 0.6164 1.2550 0.2334 0.5966 6.0153 2.3378 10.6743 9.7921 3.3579 21.6181 8.3217 7.9791 2.6897 51.3321 10.5933 11.3676 16.4821 7.1558 2.3135 3.4529 4.1330 9.7791 8.9229 26.3065 4.9922 60.6846 2.4522 44.3515 55.0632 1.4309 22.8872 5.7170 6.4348 18.6032 10.6141 3.0194 11.0392 0.6105 6.6965 10.2953 52.8709 27.2241 27.8010 0.0813 99.4524 14.4805 64.4248 58.6872 124.5152 107.4620 1.7401 0.9653 25.3928 18.2562 21.3294 102.7272 23.6327 23.3659 11.0781 14.1829 10.3374 1.2782 58.1936 3.5044 101.8593 89.4292 11.1084 26.4014 16.1451 0.0720 11.2818 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