Gaussian 09 GINC-KIMIK2034 CBGUSER 000180543 EM64L-G09RevD.01 20-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 479.8940609999998 0 1 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12664.inp" -scrdir="/scratch/" chk=000180543.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 000180543 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 6 7 8 8 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 24 24 24 14 15 18 19 22 23 8 9 10 11 12 13 24 14 16 15 17 20 21 18 25 19 26 22 23 22 27 23 28 29 30 31 1.7073 1.7055 1.7099 1.7101 1.7094 1.7092 1.8746 1.6658 1.67 1.6385 1.3871 1.3864 1.4551 1.4086 1.4002 1.4092 1.4004 1.3961 1.3962 1.3963 1.0981 1.3964 1.0974 1.4037 1.4032 1.3988 1.0939 1.3989 1.0942 1.0982 1.1015 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 10 8 8 8 9 9 14 10 10 15 1 1 12 2 2 13 12 12 18 13 13 19 3 3 16 4 4 17 14 14 22 15 15 23 5 5 18 6 6 19 11 11 11 29 29 30 8 8 8 8 8 8 9 10 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 10 11 10 11 11 12 13 24 14 16 16 15 17 17 12 20 20 13 21 21 18 25 25 19 26 26 16 22 22 17 23 23 22 27 27 23 28 28 18 20 20 19 21 21 29 30 31 30 31 31 118.3864 117.735 120.405 97.4282 98.6943 99.834 116.9189 116.8117 115.0097 116.2256 122.0777 121.4313 116.1047 122.309 121.3373 119.8216 120.2351 119.9402 119.8975 120.1765 119.9236 118.0706 121.1691 120.7572 118.1483 121.2438 120.6027 119.4498 119.6828 120.8668 119.3918 119.7273 120.8805 118.9163 120.5127 120.5708 119.0009 120.4563 120.5425 119.8121 119.4207 120.7671 119.8435 119.4545 120.7018 111.2238 101.7013 110.9959 110.0883 112.4073 109.9148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 11 7 9 11 7 9 10 8 8 8 8 8 8 8 9 9 16 16 9 9 14 14 10 10 17 17 10 10 15 15 1 1 12 12 2 2 13 13 12 12 25 25 13 13 26 26 3 3 16 16 4 4 17 17 14 14 27 27 15 15 28 28 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 10 10 10 11 11 11 12 12 13 13 24 24 24 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 12 12 12 13 13 13 24 24 24 14 16 15 17 29 30 31 1 20 1 20 18 25 18 25 2 21 2 21 19 26 19 26 22 27 22 27 23 28 23 28 3 22 3 22 4 23 4 23 5 20 5 20 6 21 6 21 5 18 5 18 6 19 6 19 45.835 -81.3162 177.487 58.3643 -174.0299 -73.8165 56.7185 -73.6251 -172.7882 -121.4027 64.4384 -124.0962 61.5701 -64.4317 178.3931 61.5161 4.3818 -174.9774 178.5814 -0.7777 174.8652 -4.4942 1.0072 -178.3521 4.2944 -175.1419 178.6877 -0.7487 175.0448 -4.135 1.0032 -178.1766 -179.3431 0.8213 0.0133 -179.8222 -179.4527 0.7303 -0.0179 -179.8349 179.7719 -0.495 -0.866 178.8671 179.7258 -0.5125 -1.0889 178.6728 -0.3532 179.4843 179.9143 -0.2482 -0.3209 179.5265 179.9181 -0.2344 -179.6715 0.4904 0.1639 -179.6742 -179.6507 0.5013 0.1661 -179.6819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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= 18145 NPrTT= 85595 LenC2= 13513 LenP2D= 38541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.48D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00604 0.01908 0.02012 0.02017 0.02028 0.02040 0.02057 0.02062 0.02070 0.02072 0.02088 0.02092 0.02100 0.02113 0.02115 0.02119 0.02119 0.02123 0.02126 0.02219 0.02232 0.02620 0.02831 0.10271 0.10736 0.11880 0.12896 0.15074 0.15965 0.15977 0.16000 0.16008 0.16042 0.16416 0.16766 0.19461 0.20448 0.21342 0.22997 0.23300 0.23950 0.24001 0.24593 0.24819 0.24985 0.24993 0.24999 0.25000 0.25000 0.25001 0.25002 0.25224 0.26597 0.28340 0.30419 0.31897 0.33599 0.33896 0.33900 0.33987 0.34049 0.34356 0.34406 0.34731 0.34777 0.34822 0.35114 0.35830 0.38110 0.40118 0.41395 0.41660 0.41974 0.42200 0.42559 0.44172 0.45049 0.45437 0.45639 0.45744 0.45971 0.46098 0.46266 0.48195 0.49532 0.51997 RFO step: Lambda=-8.55835614D-08. 1 2 3 0.00143982 0.00000233 0.00000000 0.00000213 0.00000005 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 A51 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 3.41440 3.41322 3.41126 3.41171 3.41062 3.41014 3.86203 3.31257 3.31453 3.24654 2.65955 2.66215 2.81594 2.67220 2.66715 2.67275 2.66826 2.65768 2.65825 2.65892 2.06850 2.65851 2.06768 2.67067 2.67036 2.66552 2.06495 2.66516 2.06509 2.08752 2.07690 2.08364 2.07977 2.08062 2.08721 1.68661 1.72545 1.72210 2.12949 2.12945 2.05298 2.07904 2.10876 2.09326 2.07626 2.11248 2.09195 2.09533 2.08517 2.10268 2.09911 2.08206 2.10201 2.08869 2.08817 2.10631 2.09002 2.08191 2.11121 2.06822 2.11652 2.09844 2.06858 2.11617 2.09841 2.08500 2.10230 2.09586 2.08671 2.10105 2.09540 2.11939 2.06556 2.09824 2.11951 2.06649 2.09719 1.92817 1.82016 1.91471 1.93021 1.93400 1.93362 0.65950 -1.58969 2.95013 0.87601 3.12461 -1.41227 0.91550 -1.37033 -3.08368 -2.07209 1.13964 -2.17738 1.04005 -0.94039 -3.01472 1.19675 0.07281 -3.06741 -3.13829 0.00468 3.07643 -0.05920 0.00554 -3.13009 0.07283 -3.06614 3.13950 0.00053 3.07458 -0.05816 0.00950 -3.12324 3.13235 -0.00147 -0.01061 3.13877 3.13533 0.00163 -0.00885 3.14063 3.13589 -0.00974 -0.01172 3.12583 3.13829 -0.01118 -0.01230 3.12141 -0.00177 3.14123 -3.13921 0.00379 -0.00591 3.13633 -3.13941 0.00284 -3.13384 0.00639 0.00000 3.14023 -3.13378 0.00718 -0.00005 3.14091 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00005 -0.00005 -0.00007 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00011 0.00023 0.00025 0.00032 0.00033 -0.00021 0.00014 0.00001 0.00009 -0.00009 -0.00017 -0.00019 -0.00007 0.00013 -0.00006 0.00014 0.00003 0.00002 -0.00007 -0.00002 -0.00006 -0.00002 -0.00008 -0.00011 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00010 0.00018 -0.00002 -0.00016 -0.00010 -0.00007 -0.00010 0.00009 -0.00011 0.00008 -0.00007 -0.00001 0.00000 0.00003 -0.00003 -0.00009 -0.00008 0.00017 -0.00012 -0.00006 0.00018 -0.00014 -0.00007 0.00022 -0.00014 -0.00002 0.00016 -0.00005 -0.00003 0.00008 -0.00007 -0.00002 0.00009 -0.00024 0.00010 0.00014 -0.00023 0.00012 0.00011 -0.00004 -0.00010 0.00014 -0.00003 -0.00010 0.00013 0.00009 -0.00009 0.00024 -0.00004 -0.00006 -0.00015 -0.00030 -0.00045 -0.00034 -0.00030 -0.00019 -0.00033 -0.00016 -0.00020 0.00000 0.00092 0.00105 0.00024 0.00027 -0.00173 -0.00168 -0.00158 0.00011 0.00013 -0.00001 0.00001 -0.00018 -0.00016 -0.00006 -0.00004 0.00004 0.00002 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00007 0.00006 -0.00003 0.00004 -0.00005 -0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00006 0.00000 0.00004 0.00002 0.00000 -0.00005 -0.00007 0.00006 0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00007 -0.00004 0.00002 0.00006 -0.00005 0.00001 -0.00003 0.00003 0.00003 0.00003 -0.00010 -0.00010 -0.00009 -0.00010 -0.00018 0.00012 0.00000 0.00008 -0.00004 -0.00005 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00009 -0.00005 -0.00011 0.00006 0.00000 -0.00007 0.00004 0.00003 -0.00007 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00008 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00009 0.00005 0.00008 0.00003 -0.00001 -0.00004 -0.00068 -0.00066 -0.00066 -0.00016 -0.00014 -0.00012 0.00010 0.00005 0.00006 0.00046 0.00053 -0.00018 -0.00019 -0.00226 -0.00227 -0.00229 -0.00006 0.00014 -0.00013 0.00008 0.00002 0.00004 0.00008 0.00011 -0.00005 0.00007 -0.00003 0.00008 0.00004 0.00006 0.00003 0.00005 0.00002 0.00006 -0.00018 -0.00014 -0.00002 0.00002 -0.00013 -0.00009 0.00022 -0.00014 0.00019 -0.00016 0.00013 -0.00009 0.00011 -0.00011 -0.00007 -0.00033 0.00030 0.00004 -0.00007 -0.00019 0.00015 0.00003 -0.00014 0.00012 -0.00017 0.00008 -0.00003 0.00008 -0.00008 0.00003 0.00016 0.00014 0.00014 0.00015 0.00022 0.00023 -0.00039 0.00026 0.00002 0.00017 -0.00013 -0.00022 -0.00018 -0.00004 0.00011 -0.00003 0.00012 0.00002 0.00000 -0.00006 0.00000 -0.00005 0.00000 -0.00007 -0.00009 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00013 0.00015 -0.00004 -0.00018 -0.00007 -0.00006 -0.00018 0.00003 -0.00022 0.00014 -0.00007 -0.00008 0.00003 0.00006 -0.00010 -0.00009 -0.00010 0.00019 -0.00012 -0.00007 0.00020 -0.00007 -0.00008 0.00015 -0.00007 -0.00002 0.00008 -0.00003 -0.00003 0.00006 -0.00006 -0.00002 0.00007 -0.00021 0.00008 0.00014 -0.00020 0.00007 0.00013 -0.00004 -0.00008 0.00011 -0.00002 -0.00008 0.00009 0.00000 -0.00004 0.00032 -0.00001 -0.00007 -0.00019 -0.00098 -0.00111 -0.00100 -0.00045 -0.00034 -0.00045 -0.00006 -0.00014 0.00006 0.00139 0.00158 0.00006 0.00007 -0.00399 -0.00395 -0.00386 0.00005 0.00028 -0.00014 0.00009 -0.00016 -0.00011 0.00002 0.00007 -0.00001 0.00009 -0.00002 0.00008 0.00002 0.00011 0.00003 0.00012 0.00009 0.00003 -0.00014 -0.00019 -0.00004 -0.00002 -0.00014 -0.00012 0.00024 -0.00007 0.00019 -0.00012 0.00015 -0.00008 0.00006 -0.00017 0.00000 -0.00030 0.00032 0.00002 -0.00004 -0.00021 0.00020 0.00003 -0.00021 0.00008 -0.00015 0.00014 -0.00009 0.00008 -0.00011 0.00006 3.41456 3.41336 3.41139 3.41186 3.41084 3.41037 3.86164 3.31283 3.31455 3.24671 2.65942 2.66193 2.81576 2.67216 2.66726 2.67272 2.66838 2.65770 2.65825 2.65886 2.06849 2.65845 2.06768 2.67059 2.67026 2.66548 2.06492 2.66513 2.06506 2.08749 2.07692 2.08367 2.07990 2.08077 2.08717 1.68643 1.72538 1.72204 2.12931 2.12948 2.05276 2.07918 2.10869 2.09318 2.07630 2.11254 2.09186 2.09524 2.08507 2.10287 2.09899 2.08199 2.10220 2.08861 2.08809 2.10647 2.08995 2.08190 2.11130 2.06819 2.11649 2.09850 2.06852 2.11615 2.09848 2.08479 2.10237 2.09599 2.08651 2.10112 2.09553 2.11935 2.06548 2.09835 2.11949 2.06641 2.09729 1.92817 1.82012 1.91503 1.93020 1.93393 1.93343 0.65852 -1.59080 2.94913 0.87556 3.12428 -1.41272 0.91544 -1.37048 -3.08362 -2.07070 1.14122 -2.17733 1.04012 -0.94438 -3.01867 1.19289 0.07286 -3.06714 -3.13842 0.00476 3.07626 -0.05932 0.00556 -3.13002 0.07282 -3.06605 3.13948 0.00061 3.07460 -0.05805 0.00953 -3.12312 3.13243 -0.00144 -0.01074 3.13857 3.13530 0.00161 -0.00898 3.14051 3.13613 -0.00982 -0.01153 3.12570 3.13844 -0.01126 -0.01224 3.12124 -0.00177 3.14093 -3.13889 0.00381 -0.00595 3.13612 -3.13921 0.00287 -3.13405 0.00647 -0.00015 3.14037 -3.13387 0.00726 -0.00016 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000015 0.006871 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.266465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 7 8 8 8 9 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 21 21 24 24 24 14 15 18 19 22 23 8 9 10 11 12 13 24 14 16 15 17 20 21 18 25 19 26 22 23 22 27 23 28 29 30 31 1.8068 1.8062 1.8052 1.8054 1.8048 1.8046 2.0437 1.7529 1.754 1.718 1.4074 1.4087 1.4901 1.4141 1.4114 1.4144 1.412 1.4064 1.4067 1.407 1.0946 1.4068 1.0942 1.4133 1.4131 1.4105 1.0927 1.4103 1.0928 1.1047 1.099 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 10 8 8 8 9 9 14 10 10 15 1 1 12 2 2 13 12 12 18 13 13 19 3 3 16 4 4 17 14 14 22 15 15 23 5 5 18 6 6 19 11 11 11 29 29 30 8 8 8 8 8 8 9 10 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 10 11 10 11 11 12 13 24 14 16 16 15 17 17 12 20 20 13 21 21 18 25 25 19 26 26 16 22 22 17 23 23 22 27 27 23 28 28 18 20 20 19 21 21 29 30 31 30 31 31 119.1621 119.2106 119.5883 96.6356 98.8609 98.6691 122.0109 122.0082 117.627 119.1203 120.8229 119.9348 118.9611 121.0362 119.8602 120.0539 119.4714 120.4747 120.2703 119.2934 120.4361 119.6729 119.6433 120.6829 119.7494 119.2849 120.9637 118.5004 121.2674 120.2317 118.5206 121.2475 120.2302 119.462 120.4528 120.0837 119.5594 120.3815 120.0575 121.4322 118.3477 120.2201 121.4388 118.401 120.1603 110.4759 104.2875 109.7049 110.5929 110.8098 110.7883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 11 7 9 11 7 9 10 8 8 8 8 8 8 8 9 9 16 16 9 9 14 14 10 10 17 17 10 10 15 15 1 1 12 12 2 2 13 13 12 12 25 25 13 13 26 26 3 3 16 16 4 4 17 17 14 14 27 27 15 15 28 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 10 10 10 11 11 11 12 12 13 13 24 24 24 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 12 12 12 13 13 13 24 24 24 14 16 15 17 29 30 31 1 20 1 20 18 25 18 25 2 21 2 21 19 26 19 26 22 27 22 27 23 28 23 28 3 22 3 22 4 23 4 23 5 20 5 20 6 21 6 21 5 18 5 18 6 19 6 37.7866 -91.0826 169.03 50.1917 179.0272 -80.9171 52.4541 -78.5143 -176.682 -118.7218 65.2968 -124.7547 59.5902 -53.8805 -172.7308 68.5686 4.1716 -175.7499 -179.8105 0.268 176.2662 -3.3922 0.3173 -179.3411 4.1731 -175.6771 179.8803 0.0301 176.1606 -3.3322 0.5442 -178.9486 179.4703 -0.0839 -0.6077 179.838 179.6414 0.0932 -0.5069 179.9449 179.6735 -0.5581 -0.6717 179.0966 179.811 -0.6405 -0.7049 178.8436 -0.1016 179.979 -179.8634 0.2171 -0.3388 179.6987 -179.8748 0.1626 -179.5559 0.3659 0.0 179.9219 -179.5524 0.4112 -0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 479.8940609999998 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.189371 0.000000 6.208789 4.199258 0.000000 9.619623 6.207635 10.001261 0.000000 5.376991 6.821274 3.100213 12.102730 0.000000 10.929843 5.374856 9.562213 3.101744 12.083647 0.000000 4.424095 4.399852 6.054359 6.269032 6.891088 7.077327 0.000000 4.066695 4.108451 5.729815 5.701979 6.877092 6.878459 1.874617 0.000000 2.882165 4.786777 5.124764 7.100581 5.866920 8.285919 3.042707 1.665759 0.000000 5.315125 2.880619 5.198861 5.126771 7.057533 5.868055 3.035903 1.669951 2.506543 0.000000 4.656368 5.316117 7.180477 5.067079 8.279595 6.948493 3.050909 1.638517 2.506921 2.531430 0.000000 2.700118 4.632310 3.975951 8.122167 4.484834 8.905689 3.398694 2.605901 1.387052 3.154593 3.822849 0.000000 6.567144 2.700081 6.053406 3.976600 8.165921 4.486568 3.487810 2.607575 3.824698 1.386400 3.107301 4.480367 0.000000 1.707273 5.890010 4.501751 9.332966 3.979732 10.208608 4.069753 3.660066 2.373752 4.509364 4.725280 1.408560 5.811376 0.000000 7.440117 1.705472 5.715210 4.502344 8.148450 3.980652 4.140581 3.681493 4.785651 2.372196 4.467622 5.109819 1.409212 6.443766 0.000000 4.010739 3.705219 2.687188 8.206093 4.001441 8.527365 3.929099 3.227207 2.438684 3.093938 4.607246 1.400171 4.297552 2.449787 4.568337 0.000000 7.221812 4.009840 7.429965 2.686700 9.440850 4.001374 4.086158 3.206882 4.551286 2.441071 2.998302 5.477802 1.400442 6.741871 2.449463 5.521835 0.000000 4.499012 4.383791 1.709856 9.490639 2.697764 9.551851 4.913851 4.535273 3.686361 4.425961 5.962392 2.397944 5.533459 2.791996 5.575980 1.396314 6.821526 0.000000 8.570493 4.497584 8.343374 1.710111 10.543423 2.697622 5.100614 4.521216 5.922170 3.688468 4.315334 6.777668 2.399221 8.053969 2.792312 6.695262 1.396397 7.924998 0.000000 2.695258 6.340874 4.002370 10.482100 2.688453 11.078065 5.041621 4.865000 3.660615 5.515550 6.064229 2.428200 6.780500 1.396120 7.195345 2.835601 7.845456 2.436345 9.103862 0.000000 8.762191 2.692970 6.878639 4.002282 9.417766 2.688783 5.158721 4.880829 6.113183 3.659504 5.445570 6.495302 2.428671 7.816128 1.396246 5.948172 2.834135 6.897442 2.435214 8.561185 0.000000 3.985546 5.684651 2.696452 10.542003 1.709373 10.769588 5.392690 5.209043 4.157923 5.469384 6.577176 2.775505 6.651063 2.407170 6.810578 2.435368 7.868534 1.403655 9.035753 1.398825 8.144572 0.000000 9.255542 3.984126 8.108101 2.696898 10.535019 1.709169 5.561243 5.211008 6.583210 4.159255 5.372266 7.210557 2.777441 8.522592 2.408382 6.875638 2.435206 7.959431 1.403197 9.419339 1.398890 9.157843 0.000000 4.286292 6.618438 8.095161 5.994942 8.720695 8.128321 3.502654 2.611101 3.082742 3.898362 1.455065 4.358029 4.507484 4.873704 5.835937 5.433871 4.292599 6.690799 5.505289 6.257411 6.781161 7.039046 6.630040 0.000000 4.880988 2.804626 2.851250 7.435638 4.871186 7.603757 4.002095 3.107053 2.716648 2.418270 4.422353 2.181284 3.492351 3.448422 3.647219 1.098143 4.779901 2.173459 5.873887 3.933603 5.012562 3.433311 5.971287 5.491512 0.000000 6.860879 4.881343 7.912023 2.847168 9.681241 4.868832 4.162825 3.070847 4.316380 2.721735 2.313246 5.447178 2.181677 6.619587 3.448200 5.740555 1.097380 7.106443 2.171262 7.838381 3.931325 8.038229 3.431285 3.486738 5.127438 0.000000 2.861283 7.397721 4.866634 11.430102 2.847903 12.097994 5.797614 5.754665 4.538470 6.541196 6.864380 3.424192 7.804871 2.167164 8.247185 3.929490 8.824762 3.429252 10.094969 1.093902 9.604493 2.170216 10.442891 6.872221 5.027466 8.762338 0.000000 9.521170 2.857985 6.973576 4.867093 9.639470 2.848196 5.897916 5.777727 6.938560 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0.04654 0.05914 -0.01407 0.01517 -0.00916 -0.00789 0.01610 -0.00691 -0.01671 -0.00204 0.02231 -0.01427 0.02682 0.01189 -0.00411 -0.00301 0.00039 -0.00171 0.00079 0.00216 0.00012 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97444 1.00965 1.09159 0.91789 1.80348 1.78307 1.80233 0.22674 0.22824 0.22731 0.93893 0.68090 0.91869 0.92706 0.51312 0.94262 0.74382 1.22403 0.97456 1.00945 1.09244 0.92156 1.79175 1.79472 1.80232 0.22732 0.22736 0.22724 0.79313 0.82859 0.91924 0.68358 0.74139 0.94081 0.74382 1.22403 0.97454 1.00954 1.09217 0.91794 1.80366 1.78307 1.80212 0.22671 0.22824 0.22737 0.94150 0.68104 0.91569 0.92145 0.50956 0.94192 0.74382 1.22403 0.97453 1.00956 1.09194 0.91878 1.79185 1.79483 1.80219 0.22750 0.22745 0.22737 0.79297 0.82895 0.91648 0.68246 0.74742 0.94394 0.74382 1.22403 0.97451 1.00963 1.09199 0.91775 1.79117 1.79602 1.80168 0.22773 0.22715 0.22741 0.78267 0.84601 0.91008 0.67233 0.76504 0.93317 0.74382 1.22403 0.97452 1.00962 1.09212 0.91782 1.78524 1.80202 1.80161 0.22804 0.22683 0.22741 0.70889 0.92078 0.90915 0.55069 0.88729 0.93129 0.74110 1.22727 0.97804 1.00868 1.08467 0.91301 1.80397 1.80428 1.78879 0.20987 0.20981 0.21234 0.77113 0.77527 0.58766 0.80132 0.80952 0.32782 0.74226 1.22728 0.95420 1.02526 1.02948 0.39025 1.82911 1.82966 1.83449 0.16589 0.16567 0.16100 0.54677 0.55459 0.67185 0.47396 0.43475 0.26767 1.13227 0.85940 0.93272 0.94205 1.05461 1.20347 1.20960 0.27620 0.41804 0.44016 1.13228 0.85939 0.93210 0.94727 1.05844 1.19153 1.21676 0.28535 0.41581 0.44718 1.13233 0.85941 0.93464 0.94322 1.21793 0.98381 1.24716 0.48220 0.20848 0.45315 1.17434 0.81395 0.76931 0.24507 0.82904 0.87874 0.85914 -0.14446 -0.10107 0.15556 1.17435 0.81396 0.76950 0.24341 0.77805 0.92988 0.85771 -0.03962 -0.18913 0.14927 1.17431 0.81391 0.74598 0.67426 0.94483 0.81273 0.86246 0.13389 -0.02973 0.24690 1.17430 0.81391 0.74581 0.67331 0.87996 0.87921 0.86252 0.05912 0.04528 0.24871 1.17431 0.81399 0.75269 0.51917 0.94287 0.90123 0.79941 0.11526 -0.00467 0.20815 1.17431 0.81402 0.75133 0.52427 0.89195 0.95106 0.80210 -0.10553 0.21224 0.21212 1.17430 0.81392 0.74494 0.62731 0.93840 0.81641 0.86352 -0.05500 -0.04589 0.22393 1.17430 0.81392 0.74460 0.62871 0.87902 0.87512 0.86392 -0.00991 -0.09886 0.22716 1.17433 0.81405 0.75091 0.49774 0.93342 0.89771 0.80416 0.14163 -0.03828 0.20347 1.17433 0.81405 0.75101 0.49895 0.89204 0.93978 0.80287 -0.05280 0.15273 0.20260 1.17431 0.81393 0.74602 0.63242 0.85219 0.90414 0.86076 -0.07187 0.01704 0.21719 1.17431 0.81393 0.74624 0.62896 0.83203 0.92529 0.86031 -0.01413 -0.04017 0.21711 1.17434 0.81435 0.75052 0.67190 0.96548 0.70252 0.97448 0.18394 0.05915 0.17916 0.49853 0.18902 0.49956 0.17849 0.50664 0.21279 0.50637 0.21209 0.51111 0.24441 0.51123 0.24139 0.51110 0.23123 -0.1065 -2.2300 -0.0888 2.2343 -197.3016 -179.9859 -199.2294 5.3584 -0.9686 0.5046 -5.1293 12.1864 -7.0571 5.3584 -0.9686 0.5046 -77.9866 -93.7877 -68.6290 33.9933 -18.6060 -12.4161 1.3402 -4.7284 -20.1115 6.7828 -15280.5879 -4202.2140 -698.4577 415.8672 -37.0915 287.2630 44.2720 16.6596 23.9601 -3291.7066 -2671.5026 -890.1367 22.2747 10.1269 86.0292 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 0 479.8940609999998 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.588589 0.000000 6.425311 4.421413 0.000000 9.965766 6.425650 10.439732 0.000000 5.534321 7.329253 3.291391 12.637844 0.000000 11.419330 5.531315 9.941039 3.290871 12.673661 0.000000 4.760616 4.837048 6.251654 6.414669 7.217405 7.412197 0.000000 4.252076 4.343547 5.938530 5.884919 7.175264 7.180615 2.043696 0.000000 3.024083 4.896917 5.215356 7.389739 6.026934 8.599131 3.277320 1.752936 0.000000 5.591604 3.026415 5.576865 5.219927 7.547832 6.029455 3.278999 1.753974 2.619118 0.000000 4.728532 5.612083 7.481551 5.353891 8.583055 7.379452 3.255068 1.717994 2.636676 2.633688 0.000000 2.797019 4.896928 4.088399 8.489235 4.621884 9.318991 3.668318 2.769287 1.407376 3.440482 3.990055 0.000000 6.899136 2.799680 6.376497 4.089777 8.643806 4.623232 3.757224 2.771346 3.990689 1.408747 3.359524 4.772889 0.000000 1.806822 6.215881 4.618543 9.689634 4.082812 10.648351 4.363288 3.827419 2.432541 4.791751 4.853485 1.414066 6.117025 0.000000 7.811919 1.806197 6.030084 4.619459 8.672260 4.083937 4.480746 3.870683 4.927154 2.431985 4.731317 5.402419 1.414357 6.772526 0.000000 4.111867 3.965776 2.768088 8.625405 4.120068 8.950869 4.141412 3.396274 2.451184 3.450487 4.838588 1.411393 4.624522 2.446115 4.888794 0.000000 7.548341 4.113514 7.770717 2.768404 9.907454 4.119542 4.258575 3.355158 4.773844 2.455478 3.284696 5.786526 1.411983 7.051939 2.445956 5.863857 0.000000 4.620399 4.703152 1.805161 9.920831 2.813357 9.992893 5.130113 4.721512 3.729301 4.799909 6.199109 2.436803 5.879108 2.813593 5.937238 1.407041 7.172247 0.000000 8.921150 4.620453 8.696247 1.805397 11.037299 2.813079 5.288125 4.693579 6.154789 3.733090 4.617288 7.101749 2.438070 8.384279 2.814275 7.052787 1.406822 8.295499 0.000000 2.782608 6.717546 4.122144 10.864095 2.768493 11.544398 5.322708 5.048271 3.723129 5.844846 6.215580 2.448407 7.119215 1.406386 7.570912 2.831656 8.177881 2.448179 9.459338 0.000000 9.149931 2.779820 7.186403 4.121431 9.947193 2.768860 5.479583 5.082017 6.278683 3.723245 5.742540 6.796787 2.448448 8.155160 1.406686 6.269521 2.829981 7.258042 2.447135 8.944138 0.000000 4.096450 6.065798 2.811434 10.964694 1.804823 11.243111 5.649648 5.409992 4.222855 5.844199 6.785381 2.817350 7.014040 2.432884 7.206821 2.445297 8.226435 1.413255 9.416313 1.410532 8.543949 0.000000 9.642199 4.094930 8.443336 2.811241 11.057101 1.804569 5.824330 5.414772 6.797427 4.225662 5.692771 7.537039 2.818954 8.871522 2.434183 7.226590 2.444947 8.334468 1.413091 9.801357 1.410340 9.558337 0.000000 4.380318 6.975327 8.410508 6.267576 9.015235 8.583548 3.704743 2.747043 3.318027 4.057973 1.490132 4.566844 4.787083 5.042303 6.141416 5.681533 4.584553 6.937965 5.816362 6.429710 7.114025 7.257943 6.972683 0.000000 4.969200 2.949508 2.899654 7.860409 4.992524 7.993616 4.142193 3.226775 2.686997 2.751251 4.663931 2.172189 3.787230 3.435890 3.910931 1.094601 5.107684 2.179392 6.217622 3.926169 5.282451 3.441364 6.291643 5.743635 0.000000 7.126675 4.968107 8.237008 2.905046 10.094986 4.994590 4.225346 3.141021 4.530753 2.686165 2.541621 5.719618 2.168485 6.883035 3.433056 6.050788 1.094169 7.420633 2.181806 8.118530 3.923967 8.349027 3.442455 3.720976 5.433769 0.000000 2.918194 7.794639 4.985932 11.798193 2.887712 12.573661 6.079223 5.931336 4.604253 6.859821 6.987955 3.440475 8.142275 2.174797 8.632142 3.924374 9.150650 3.438229 10.446650 1.092723 10.000015 2.174595 10.830314 7.012122 5.018885 9.030012 0.000000 9.918820 2.912620 7.253052 4.985336 10.178782 2.888163 6.239231 5.980114 7.082586 4.603373 6.770987 7.445296 3.440238 8.793204 2.174372 6.747992 3.922776 7.582473 3.437299 9.455585 1.092799 8.910674 2.174204 8.144935 5.738202 5.016755 10.518175 0.000000 4.566290 7.156779 8.606259 6.359444 9.110780 8.610193 3.227441 2.945644 3.788311 4.442873 2.142998 4.868072 5.038768 5.250845 6.315884 5.957268 4.815325 7.141463 5.947666 6.570366 7.223902 7.406669 7.061830 1.104669 6.063034 4.035920 7.103989 8.227162 0.000000 5.292081 7.652352 9.355679 6.048621 10.041363 8.678064 4.657633 3.634674 4.228116 4.675049 2.058333 5.543222 5.237046 6.041139 6.639094 6.627019 4.770803 7.919991 5.889162 7.440129 7.488035 8.273845 7.164000 1.099047 6.609175 3.762644 8.006778 8.557539 1.811697 0.000000 3.487514 7.317905 8.170825 7.277863 8.452169 9.479474 4.096945 3.050852 3.008937 4.438175 2.131721 4.144906 5.403981 4.385559 6.714773 5.408708 5.408840 6.576704 6.714503 5.768544 7.809761 6.728801 7.806888 1.102614 5.648057 4.606041 6.257607 8.806720 1.817002 1.812141 0.000000 0.2238182 0.0692373 0.0552956 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= 279 282 282 282 282 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 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= 18145 NPrTT= 85595 LenC2= 13204 LenP2D= 37393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.20D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 278 278 278 278 278 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -4222.80975614711 -4222.89500510540 -0.085248958289 -4223.20827796465 -0.313272859254 -4223.18609590609 0.022182058567 -4223.23421286285 -0.048116956767 -4223.25106229398 -0.016849431124 -4223.25149563152 -0.000433337540 -4223.25153399683 -0.000038365311 -4223.25153778009 -0.000003783261 -4223.25185230895 -0.000314528865 -4223.25185919026 -0.000006881306 -4223.25185748089 0.000001709372 -4223.25185956694 -0.000002086050 -4223.25185959537 -0.000000028431 -4223.25185959831 -0.000000002945 -4223.25185959842 -0.000000000107 -4223.25185959867 -0.000000000249 -4223.25185959850 0.000000000173 -4223.25185960 18 4.212434267791e+03 -1.687751063658e+04 5.005829301444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325800 IEndB= 325800 NGot= 939524096 MDV= 939316379 LenX= 939316379 LenY= 939214814 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18971278e-02 -8.77350876e-01 -3.49361679e-02 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 17 17 17 17 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006840588 -0.048254019 0.005236826 -0.036239125 0.033567203 0.004536814 0.009762270 0.048115580 -0.006554363 0.034786743 -0.034628313 -0.005845143 -0.040386779 0.027216008 0.009850945 0.044907288 0.018594502 0.010264083 -0.004836031 0.005812241 0.095438711 0.000935026 0.001087011 -0.042556398 -0.015132111 -0.004593696 -0.018107876 0.004248642 0.012456289 -0.018196096 0.017108343 -0.018949387 -0.014774599 -0.016413289 0.001677578 -0.004997706 0.011551471 0.012722080 -0.003407260 0.003931389 0.035936625 -0.003813665 0.028714595 -0.023783116 -0.003398953 0.004445558 -0.001074367 -0.002429775 -0.001905287 -0.003451714 -0.002372159 -0.001145567 -0.029464384 0.003686522 -0.023872440 0.017470390 0.003283403 -0.004009024 -0.002109981 0.001837244 0.000549097 0.004669824 0.001780170 0.021151576 -0.020835241 -0.004820478 -0.029005941 -0.005930452 -0.005048315 0.009680605 -0.021859495 -0.009801813 -0.003020698 -0.002694803 0.001146474 -0.001475581 0.003799605 0.001035276 0.000433696 0.000692154 -0.000188284 0.000324699 -0.000891740 -0.000206047 -0.001577911 -0.000055796 0.004055901 -0.003472407 -0.005302417 0.003208723 -0.003198219 0.000061831 0.001157838 0.095438711 0.019513870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -4223.31061353699 -4223.31065544517 -0.000041908179 -4223.31065444469 0.000001000477 -4223.31065574122 -0.000001296530 -4223.31065578022 -0.000000038999 -4223.31065580688 -0.000000026657 -4223.31065580785 -0.000000000968 -4223.31065580794 -0.000000000091 -4223.31065580788 0.000000000060 -4223.31065581 9 4.210071536609e+03 -1.659481693142e+04 4.865923294175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325800 IEndB= 325800 NGot= 939524096 MDV= 939316379 LenX= 939316379 LenY= 939214814 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733776 -100.732657 -100.730675 -100.729916 -100.729527 -100.727657 -88.099632 -76.548347 -18.843680 -18.841746 -18.833352 -10.017816 -10.015531 -10.005016 -10.004707 -10.003800 -10.003136 -10.002796 -10.002043 -9.976181 -9.960305 -9.959067 -9.956193 -9.954021 -9.212522 -9.211426 -9.209550 -9.208799 -9.208402 -9.206524 -7.700065 -7.038712 -7.037622 -7.035829 -7.035069 -7.034673 -7.032806 -7.024355 -7.023967 -7.023330 -7.022792 -7.021436 -7.020793 -7.020699 -7.020295 -7.020042 -7.019648 -7.018422 -7.017760 -6.516772 -5.726556 -5.712767 -5.712391 -4.733196 -4.732991 -4.732559 -1.027363 -0.996072 -0.974919 -0.862595 -0.860544 -0.825802 -0.823794 -0.802414 -0.800731 -0.776101 -0.773459 -0.736024 -0.711512 -0.708191 -0.685169 -0.683047 -0.665545 -0.618135 -0.605860 -0.591843 -0.573120 -0.549117 -0.522247 -0.503369 -0.489989 -0.488001 -0.472227 -0.470107 -0.450105 -0.439364 -0.437485 -0.428784 -0.424651 -0.423055 -0.421074 -0.418894 -0.406302 -0.391111 -0.390301 -0.382090 -0.379051 -0.377109 -0.368703 -0.342992 -0.341344 -0.330680 -0.323742 -0.321365 -0.315310 -0.314003 -0.302622 -0.301004 -0.295743 -0.294936 -0.293341 -0.289214 -0.286214 -0.283352 -0.281353 -0.257914 -0.255403 -0.249228 -0.247468 -0.236117 -0.233953 -0.121731 -0.088752 -0.082227 -0.080238 -0.072690 -0.070985 -0.068113 -0.051627 -0.044625 -0.037098 -0.036497 -0.005403 -0.000582 0.011492 0.055458 0.056882 0.057482 0.095791 0.103065 0.119065 0.123548 0.123856 0.136670 0.146759 0.151382 0.158110 0.164521 0.172683 0.179201 0.185219 0.208958 0.214149 0.217072 0.219045 0.237474 0.241522 0.257959 0.263694 0.276151 0.288326 0.296954 0.302863 0.312142 0.314040 0.317166 0.321470 0.326195 0.331505 0.335812 0.343138 0.345883 0.348872 0.351736 0.357975 0.359749 0.363174 0.367679 0.370353 0.371273 0.389214 0.392033 0.394809 0.402896 0.407595 0.415305 0.436994 0.458782 0.470873 0.477921 0.484632 0.487514 0.490284 0.493175 0.503512 0.515779 0.524949 0.531920 0.552220 0.561110 0.565461 0.572756 0.581857 0.594012 0.607479 0.613652 0.619033 0.627028 0.634786 0.635901 0.645043 0.649479 0.665032 0.668439 0.674691 0.677113 0.684074 0.696145 0.698361 0.704641 0.706003 0.720889 0.736728 0.743143 0.755279 0.775896 0.792962 0.809795 0.828180 0.839761 0.845123 0.851204 0.871182 0.884891 0.898348 0.899787 0.901409 0.938326 0.949379 0.959489 0.972087 0.983422 0.996550 1.006125 1.028383 1.060171 1.064774 1.088167 1.118573 1.126724 1.135229 1.141440 1.180669 1.191276 1.202565 1.262260 1.288857 1.358768 1.368392 1.534350 1.633369 1.762234 4.532902 4.681422 4.688383 5.098060 5.102131 5.173824 5.831689 5.833359 5.833681 5.835389 5.851992 5.854058 5.869158 5.870183 5.871973 5.873081 5.882533 5.886307 5.891898 5.896213 5.899244 5.927552 5.939115 5.940971 6.212778 7.256348 8.687962 8.690631 8.821868 8.828502 8.887275 8.889556 22.192501 22.195367 22.460220 22.466023 22.466397 22.541298 22.543905 22.602071 22.606703 22.633704 22.637196 22.736030 22.742455 41.420520 41.476605 41.536236 166.575743 191.441631 217.577538 217.580147 217.728693 217.736319 217.801694 217.804312 137.016892 137.016909 137.016862 137.016856 137.016863 137.016859 121.096249 106.133172 29.116026 29.116074 29.117578 15.956707 15.956587 15.956406 15.955475 15.956155 15.955455 15.955731 15.955494 15.959086 15.954144 15.954140 15.953430 15.953309 21.398493 21.398453 21.398296 21.398290 21.398295 21.398313 18.393111 20.478894 20.478844 20.478600 20.478598 20.478616 20.478605 20.498195 20.498172 20.498047 20.498341 20.497955 20.498315 20.497932 20.497940 20.498311 20.498309 20.497954 20.498341 15.610707 17.448323 17.469869 17.470311 14.675530 14.677935 14.677003 2.503617 2.634562 2.666084 1.899611 1.914400 2.480216 2.502463 2.735418 2.737223 2.540832 2.526736 2.227447 2.110882 2.163209 2.412991 2.434598 1.856607 1.961261 1.609383 1.789360 2.088362 2.087594 1.904224 1.813600 1.464119 1.531102 1.885401 1.912022 1.994494 1.542966 1.461194 1.590853 1.331020 1.971918 1.925611 1.577517 1.364654 1.846226 2.089186 1.818649 1.766128 1.915520 1.794449 1.812765 1.854163 2.098465 2.085831 2.143031 2.199996 2.256257 2.331413 2.332815 2.240550 2.392062 2.342245 2.177746 2.219471 2.551086 2.554507 1.772232 1.770904 1.854251 1.867194 2.019560 2.010157 3.070442 1.776460 1.708262 1.802394 2.085357 2.570201 2.611675 2.447115 2.586726 2.818517 2.836133 2.905579 2.954538 2.662203 2.054425 2.253765 2.076298 1.412528 2.105001 1.646544 1.587630 1.573409 1.691950 1.969326 1.302773 1.428984 1.428736 1.369216 1.677521 1.749385 1.445518 1.224403 1.457096 1.408925 1.365116 1.341378 1.795224 1.587981 1.928701 1.905936 1.617455 1.697620 1.504455 1.598872 1.618666 1.659538 1.781754 2.052281 2.295005 2.070489 1.835451 2.382039 1.896487 1.741445 1.659450 1.996415 1.971493 2.263832 1.797335 1.966743 2.283618 1.822284 2.253923 1.847061 1.854875 2.229485 2.631995 1.985420 2.355638 2.329043 2.378802 2.430698 2.545197 2.586764 2.824262 2.743940 2.617340 2.635631 2.698933 2.855598 2.728613 2.623869 2.630227 3.061792 2.905152 3.079033 3.087250 2.994838 2.889391 3.049262 2.923419 3.008233 3.035136 3.062782 2.933810 2.967563 3.030421 2.950796 3.012950 2.974759 2.822529 2.765809 2.789825 2.713191 2.847453 2.865035 2.760209 2.842979 2.970766 3.037410 3.058422 2.951780 2.906795 3.056729 2.944110 2.903176 2.888569 2.903581 2.941967 2.790004 3.181161 3.181209 3.031907 3.099850 2.804966 2.951134 3.126033 3.460376 3.537642 3.496560 3.467829 3.842692 3.906201 3.141683 2.914244 3.130675 3.214932 3.150009 5.052701 5.328799 5.439933 11.838788 11.477324 11.467391 13.834626 13.834320 13.783036 16.525852 16.525292 16.524274 16.520492 16.516447 16.523093 16.520433 16.531031 16.555012 16.573730 16.563976 16.561244 16.538121 16.578360 16.570997 16.521455 16.512397 16.506583 25.372765 29.506609 34.812135 34.812313 34.881331 34.886511 34.914215 34.914850 57.406722 57.406606 57.406033 57.406080 57.391434 57.407689 57.407605 57.394153 57.394141 57.396919 57.396634 57.384446 57.384627 105.849093 105.843214 105.842151 431.462616 494.975638 561.805029 561.809365 561.972909 561.982272 562.050841 562.052456 4.210071536609D+03 PT4811.500S 2017-09-20T16:29:55.000+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 26 27 28 29 30 31 Cl Cl Cl Cl Cl Cl S P O O O C C C C C C C C C C C C C H H H H H H H 0.046077 0.056689 0.055604 0.053924 0.057790 0.058822 -0.054548 0.695865 -0.468529 -0.486109 -0.462324 0.520392 0.512621 -0.379534 -0.382135 -0.222399 -0.227866 -0.101846 -0.097983 -0.179136 -0.175559 -0.146131 -0.143880 -0.475836 0.312452 0.321950 0.280569 0.281539 0.244472 0.247380 0.257670 0.00000 -100.72766 -88.09963 -76.54835 -18.84368 -18.84175 -18.83335 -10.01782 -10.01553 -10.00502 -10.00471 -10.00380 -10.00314 -10.00280 -10.00204 -9.97618 -9.96031 -9.95907 -9.95619 -9.95402 -9.21252 -9.21143 -9.20955 -9.20880 -9.20840 -9.20652 -7.70006 -7.03871 -7.03762 -7.03583 -7.03507 -7.03467 -7.03281 -7.02436 -7.02397 -7.02333 -7.02279 -7.02144 -7.02079 -7.02070 -7.02030 -7.02004 -7.01965 -7.01842 -7.01776 -6.51677 -5.72656 -5.71277 -5.71239 -4.73320 -4.73299 -4.73256 -1.02736 -0.99607 -0.97492 -0.86260 -0.86054 -0.82580 -0.82379 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97479 1.01001 1.09309 0.92379 1.80325 1.78129 1.80270 0.22708 0.22891 0.22760 0.93201 0.65109 0.91968 0.94745 0.54736 0.96518 0.74385 1.22400 0.97489 1.00985 1.09402 0.92618 1.79125 1.79316 1.80272 0.22786 0.22787 0.22755 0.78036 0.80365 0.92039 0.72659 0.75611 0.96341 0.74385 1.22400 0.97491 1.00982 1.09491 0.92209 1.80335 1.78124 1.80260 0.22699 0.22889 0.22759 0.93439 0.65087 0.91858 0.93810 0.54206 0.96342 0.74385 1.22400 0.97490 1.00983 1.09457 0.92285 1.79175 1.79287 1.80259 0.22793 0.22794 0.22761 0.78607 0.79959 0.91833 0.72953 0.75102 0.96441 0.74385 1.22400 0.97488 1.00988 1.09490 0.92156 1.78888 1.79672 1.80160 0.22829 0.22747 0.22769 0.74838 0.85015 0.90566 0.67872 0.81698 0.94551 0.74385 1.22400 0.97489 1.00987 1.09498 0.92163 1.78427 1.80120 1.80173 0.22860 0.22716 0.22768 0.68995 0.90700 0.90731 0.59484 0.89729 0.94804 0.74117 1.22718 0.97935 1.00840 1.09616 0.90762 1.80429 1.80469 1.78340 0.21069 0.21062 0.21392 0.76266 0.76794 0.49990 0.87272 0.88489 0.36296 0.74237 1.22712 0.95646 1.02433 1.03988 0.47366 1.82692 1.82759 1.83079 0.16684 0.16654 0.16270 0.50796 0.51811 0.60353 0.42543 0.38595 0.29908 1.13240 0.85932 0.94260 0.94199 1.02096 1.22076 1.17175 0.29606 0.43677 0.45130 1.13240 0.85931 0.94212 0.94634 1.04992 1.18089 1.18208 0.29822 0.43548 0.45706 1.13247 0.85931 0.94616 0.94853 1.20580 0.95663 1.22455 0.48798 0.23171 0.46543 1.17439 0.81402 0.76980 0.27067 0.81366 0.88219 0.84820 -0.14644 -0.11591 0.16299 1.17440 0.81402 0.77040 0.27024 0.77546 0.91925 0.84734 -0.01804 -0.23476 0.16440 1.17444 0.81394 0.74245 0.70902 0.93340 0.76997 0.84961 0.09541 -0.02039 0.24341 1.17444 0.81394 0.74185 0.71064 0.85234 0.85276 0.84911 0.06474 0.01028 0.24628 1.17434 0.81402 0.75449 0.52924 0.94235 0.89635 0.79206 0.14504 0.00929 0.21334 1.17433 0.81404 0.75356 0.52817 0.88462 0.95432 0.79412 -0.06311 0.20288 0.21787 1.17444 0.81396 0.74210 0.66421 0.92493 0.77949 0.84791 -0.07700 -0.04188 0.22756 1.17444 0.81396 0.74146 0.66897 0.85369 0.85118 0.84734 -0.00950 -0.11668 0.23205 1.17435 0.81407 0.75359 0.50718 0.93750 0.89217 0.79526 0.14205 -0.04071 0.20817 1.17435 0.81407 0.75369 0.50825 0.88223 0.95001 0.79213 -0.05411 0.15297 0.20761 1.17444 0.81397 0.74199 0.67537 0.82217 0.88589 0.84313 -0.08692 0.00545 0.22235 1.17444 0.81398 0.74196 0.67295 0.79801 0.91029 0.84377 0.00261 -0.08637 0.22688 1.17439 0.81437 0.75227 0.68093 0.95869 0.69445 0.96705 0.18844 0.06498 0.17896 0.50027 0.19275 0.50142 0.18669 0.50515 0.20786 0.50498 0.20699 0.50828 0.24736 0.51044 0.23772 0.50970 0.23309 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 Cl Cl Cl Cl S P O O O C C C C C C C C C C C C C H H H H H H H -0.003133 0.006278 0.012332 0.010356 0.014883 0.015728 -0.138579 0.814719 -0.473913 -0.483813 -0.458576 0.526431 0.517286 -0.311258 -0.316361 -0.270525 -0.260810 -0.055734 -0.056903 -0.183624 -0.181208 -0.097831 -0.098511 -0.474539 0.306981 0.311891 0.286984 0.288032 0.244360 0.251845 0.257210 0.00000 -1.03816767e-01 -1.01369665e+00 -5.63075482e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2639 -2.5766 -0.1431 2.5940 -200.3554 -179.5830 -201.6496 6.8234 -0.9334 -0.0306 -6.4928 14.2797 -7.7869 6.8234 -0.9334 -0.0306 -97.2025 -116.1304 -76.0782 37.9738 -23.6457 -20.5757 -0.9352 -7.1094 -24.5127 6.5207 -16897.3064 -4475.4463 -728.6645 434.6364 -36.4900 273.4791 30.4926 15.6449 4.2601 -3608.4735 -2947.8298 -968.2912 10.1342 9.4930 77.0322 0 -4223.3106558 6.245E-9 3.17E-5 -4.8272089,10.6165812,-5.7893723,5.0730321,-0.6939423,-0.0227137 C01 [X(C13H7Cl6O3P1S1)] -0.1038168 -1.0136966 -0.0563075 @ -0.000000468 -0.000026772 0.000005161 -0.000019296 0.000013468 -0.000012899 -0.000006042 -0.000009825 -0.000027124 -0.000003826 0.000008580 0.000008078 -0.000004848 0.000001877 -0.000023728 0.000000527 0.000006992 -0.000005122 0.000006137 0.000008491 -0.000042029 -0.000008611 0.000026163 0.000121130 -0.000078653 0.000038512 -0.000051869 0.000054608 0.000034113 0.000000092 0.000078905 -0.000054083 0.000008953 0.000062310 -0.000085991 -0.000002386 -0.000108675 -0.000020219 -0.000022073 0.000006160 0.000068794 0.000005659 0.000054740 -0.000042681 -0.000003575 -0.000013003 0.000027377 -0.000006271 0.000034345 -0.000004088 0.000012286 -0.000014043 -0.000014929 0.000002203 -0.000004926 0.000019218 0.000018716 -0.000039171 -0.000022246 -0.000004383 0.000000307 0.000044985 -0.000006309 0.000041050 0.000003722 -0.000010044 -0.000016182 -0.000033111 -0.000001454 -0.000030234 0.000038648 0.000024929 0.000001267 -0.000002479 -0.000014030 0.000003649 -0.000002539 0.000006070 0.000005512 -0.000002080 -0.000008779 -0.000007903 -0.000000802 -0.000013885 0.000012675 0.000000963 0.000010835 -0.000003863 -0.000004788 0.000006590 -0.000002448 -0.000015270 0.000025260 479.8940609999998 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000180543 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H7Cl6O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 479.8940609999998 0 1 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13329.inp" -scrdir="/scratch/" chk=000180543-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 000180543 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 35 35 35 35 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000193 0.000045 0.108433 0.030708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.702178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3295.5114498358 318 700 318 121 121 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 0 479.8940609999998 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.588588 0.000000 6.425311 4.421414 0.000000 9.965766 6.425650 10.439733 0.000000 5.534321 7.329253 3.291390 12.637844 0.000000 11.419330 5.531315 9.941040 3.290871 12.673661 0.000000 4.760617 4.837048 6.251654 6.414669 7.217406 7.412197 0.000000 4.252077 4.343546 5.938530 5.884919 7.175263 7.180615 2.043697 0.000000 3.024083 4.896916 5.215355 7.389739 6.026933 8.599131 3.277320 1.752936 0.000000 5.591605 3.026414 5.576865 5.219928 7.547832 6.029455 3.278999 1.753974 2.619118 0.000000 4.728532 5.612082 7.481551 5.353891 8.583055 7.379452 3.255069 1.717994 2.636676 2.633688 0.000000 2.797019 4.896928 4.088399 8.489235 4.621884 9.318991 3.668319 2.769287 1.407375 3.440482 3.990055 0.000000 6.899136 2.799680 6.376497 4.089778 8.643805 4.623232 3.757224 2.771345 3.990689 1.408747 3.359524 4.772889 0.000000 1.806822 6.215881 4.618543 9.689634 4.082812 10.648351 4.363289 3.827419 2.432540 4.791751 4.853485 1.414066 6.117025 0.000000 7.811919 1.806196 6.030084 4.619459 8.672259 4.083937 4.480746 3.870683 4.927153 2.431985 4.731317 5.402419 1.414357 6.772526 0.000000 4.111867 3.965776 2.768087 8.625405 4.120067 8.950869 4.141412 3.396274 2.451184 3.450487 4.838588 1.411393 4.624522 2.446115 4.888793 0.000000 7.548341 4.113514 7.770717 2.768404 9.907454 4.119543 4.258575 3.355157 4.773844 2.455478 3.284696 5.786526 1.411982 7.051939 2.445956 5.863857 0.000000 4.620399 4.703152 1.805161 9.920831 2.813356 9.992893 5.130113 4.721511 3.729300 4.799909 6.199109 2.436803 5.879109 2.813593 5.937238 1.407041 7.172246 0.000000 8.921150 4.620452 8.696246 1.805398 11.037298 2.813079 5.288125 4.693579 6.154789 3.733090 4.617287 7.101748 2.438070 8.384279 2.814274 7.052787 1.406822 8.295499 0.000000 2.782608 6.717546 4.122144 10.864095 2.768492 11.544398 5.322709 5.048271 3.723129 5.844845 6.215580 2.448407 7.119215 1.406386 7.570912 2.831656 8.177881 2.448178 9.459338 0.000000 9.149930 2.779819 7.186402 4.121432 9.947192 2.768860 5.479582 5.082016 6.278682 3.723244 5.742540 6.796786 2.448448 8.155159 1.406685 6.269521 2.829981 7.258041 2.447135 8.944137 0.000000 4.096450 6.065797 2.811433 10.964694 1.804823 11.243111 5.649648 5.409992 4.222854 5.844199 6.785381 2.817350 7.014039 2.432884 7.206821 2.445297 8.226435 1.413255 9.416312 1.410532 8.543948 0.000000 9.642200 4.094930 8.443337 2.811241 11.057100 1.804569 5.824331 5.414772 6.797427 4.225662 5.692771 7.537039 2.818955 8.871522 2.434183 7.226590 2.444947 8.334468 1.413091 9.801357 1.410340 9.558336 0.000000 4.380319 6.975327 8.410508 6.267576 9.015235 8.583549 3.704743 2.747044 3.318028 4.057973 1.490133 4.566845 4.787083 5.042303 6.141417 5.681534 4.584553 6.937966 5.816362 6.429711 7.114025 7.257944 6.972684 0.000000 4.969200 2.949508 2.899654 7.860409 4.992524 7.993616 4.142193 3.226774 2.686997 2.751250 4.663931 2.172189 3.787230 3.435890 3.910931 1.094601 5.107684 2.179393 6.217621 3.926169 5.282451 3.441364 6.291643 5.743635 0.000000 7.126676 4.968108 8.237008 2.905046 10.094986 4.994590 4.225346 3.141021 4.530753 2.686166 2.541621 5.719618 2.168486 6.883035 3.433056 6.050788 1.094169 7.420633 2.181806 8.118531 3.923967 8.349028 3.442455 3.720976 5.433769 0.000000 2.918193 7.794639 4.985931 11.798193 2.887712 12.573662 6.079224 5.931336 4.604253 6.859821 6.987955 3.440475 8.142275 2.174797 8.632142 3.924374 9.150650 3.438229 10.446650 1.092723 10.000015 2.174595 10.830315 7.012123 5.018886 9.030012 0.000000 9.918820 2.912620 7.253052 4.985335 10.178782 2.888163 6.239231 5.980113 7.082585 4.603373 6.770986 7.445295 3.440238 8.793203 2.174372 6.747992 3.922775 7.582473 3.437298 9.455585 1.092799 8.910674 2.174204 8.144935 5.738202 5.016754 10.518175 0.000000 4.566290 7.156779 8.606259 6.359444 9.110780 8.610194 3.227442 2.945645 3.788312 4.442873 2.142999 4.868072 5.038768 5.250845 6.315884 5.957269 4.815325 7.141463 5.947666 6.570366 7.223901 7.406669 7.061830 1.104669 6.063034 4.035920 7.103990 8.227162 0.000000 5.292081 7.652353 9.355680 6.048622 10.041363 8.678065 4.657634 3.634674 4.228117 4.675050 2.058334 5.543223 5.237046 6.041139 6.639095 6.627020 4.770804 7.919991 5.889163 7.440129 7.488035 8.273845 7.164000 1.099047 6.609175 3.762644 8.006778 8.557539 1.811697 0.000000 3.487514 7.317905 8.170825 7.277863 8.452169 9.479474 4.096945 3.050852 3.008937 4.438175 2.131722 4.144906 5.403981 4.385558 6.714773 5.408708 5.408840 6.576704 6.714503 5.768544 7.809761 6.728801 7.806888 1.102614 5.648056 4.606041 6.257607 8.806720 1.817002 1.812141 0.000000 C13H7Cl6O3PS 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 0 479.8940609999998 AuxInfo=1/0/N:24,20,21,16,17,22,23,18,19,14,15,12,13,5,6,3,4,1,2,11,9,10,8,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,23.4,24.1/rA:31ClClClClClClS1P4OOOC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s7;s8;s8;s8;s9;s10;s1s12;s2s13;s12;s13;s3s16;s4s17;s14;s15;s5s18s20;s6s19s21;s11;s16;s17;s20;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2238182 0.0692373 0.0552956 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= 18145 NPrTT= 85595 LenC2= 13204 LenP2D= 37393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.20D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 278 278 278 278 278 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -4222.87372368719 -4222.89709163474 -0.023367947555 -4223.25475084621 -0.357659211460 -4223.20879942793 0.045951418271 -4223.28033317101 -0.071533743072 -4223.30926952897 -0.028936357960 -4223.31015556380 -0.000886034830 -4223.31034998615 -0.000194422351 -4223.31036962108 -0.000019634936 -4223.31065346106 -0.000283839981 -4223.31065861336 -0.000005152300 -4223.31065542446 0.000003188907 -4223.31066178359 -0.000006359132 -4223.31066196966 -0.000000186072 -4223.31066198810 -0.000000018435 -4223.31066198828 -0.000000000184 -4223.31066198848 -0.000000000204 -4223.31066198862 -0.000000000131 -4223.31066198864 -0.000000000029 -4223.31066199 19 4.210071577400e+03 -1.659481676895e+04 4.865923079721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326308 IEndB= 326308 NGot= 939524096 MDV= 939315871 LenX= 939315871 LenY= 939214306 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.48D-14 1.04D-09 XBig12= 6.67D+02 1.07D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.48D-14 1.04D-09 XBig12= 2.41D+02 2.38D+00. 93 vectors produced by pass 2 Test12= 2.48D-14 1.04D-09 XBig12= 2.25D+00 2.05D-01. 93 vectors produced by pass 3 Test12= 2.48D-14 1.04D-09 XBig12= 3.07D-03 5.52D-03. 91 vectors produced by pass 4 Test12= 2.48D-14 1.04D-09 XBig12= 2.56D-06 2.35D-04. 34 vectors produced by pass 5 Test12= 2.48D-14 1.04D-09 XBig12= 3.58D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 2.48D-14 1.04D-09 XBig12= 7.45D-14 3.19D-08. 2 vectors produced by pass 7 Test12= 2.48D-14 1.04D-09 XBig12= 2.79D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 502 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.617 -18.732 290.405 4.974 -6.006 134.624 588.086 -47.331 566.167 16.602 -27.226 306.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3882S 2017-09-20T16:46:17.000+02:00 -100.73379 -100.73265 -100.73068 -100.72992 -100.72953 -100.72766 -88.09963 -76.54834 -18.84369 -18.84173 -18.83335 -10.01782 -10.01553 -10.00502 -10.00471 -10.00380 -10.00314 -10.00279 -10.00204 -9.97619 -9.96031 -9.95907 -9.95620 -9.95402 -9.21253 -9.21142 -9.20956 -9.20880 -9.20840 -9.20652 -7.70006 -7.03872 -7.03762 -7.03583 -7.03507 -7.03467 -7.03280 -7.02436 -7.02398 -7.02333 -7.02279 -7.02144 -7.02080 -7.02070 -7.02030 -7.02004 -7.01965 -7.01842 -7.01776 -6.51677 -5.72655 -5.71276 -5.71239 -4.73319 -4.73299 -4.73256 -1.02737 -0.99607 -0.97492 -0.86260 -0.86054 -0.82580 -0.82379 -0.80242 -0.80073 -0.77610 -0.77346 -0.73603 -0.71151 -0.70819 -0.68517 -0.68305 -0.66555 -0.61814 -0.60586 -0.59184 -0.57312 -0.54912 -0.52225 -0.50337 -0.48999 -0.48800 -0.47223 -0.47011 -0.45010 -0.43936 -0.43748 -0.42879 -0.42465 -0.42306 -0.42107 -0.41889 -0.40630 -0.39111 -0.39030 -0.38209 -0.37905 -0.37711 -0.36870 -0.34300 -0.34134 -0.33068 -0.32375 -0.32136 -0.31531 -0.31400 -0.30263 -0.30100 -0.29575 -0.29494 -0.29334 -0.28922 -0.28621 -0.28336 -0.28135 -0.25791 -0.25541 -0.24923 -0.24746 -0.23612 -0.23395 -0.12173 -0.08875 -0.08222 -0.08024 -0.07269 -0.07099 -0.06811 -0.05163 -0.04461 -0.03710 -0.03650 -0.00541 -0.00058 0.01149 0.05546 0.05689 0.05748 0.09579 0.10306 0.11906 0.12354 0.12385 0.13667 0.14675 0.15138 0.15810 0.16452 0.17268 0.17920 0.18522 0.20897 0.21415 0.21705 0.21904 0.23747 0.24152 0.25795 0.26368 0.27615 0.28833 0.29694 0.30285 0.31214 0.31404 0.31716 0.32147 0.32619 0.33149 0.33581 0.34315 0.34588 0.34887 0.35173 0.35799 0.35975 0.36318 0.36768 0.37036 0.37126 0.38922 0.39203 0.39481 0.40290 0.40761 0.41530 0.43699 0.45879 0.47088 0.47791 0.48463 0.48752 0.49028 0.49318 0.50352 0.51578 0.52495 0.53192 0.55221 0.56112 0.56546 0.57276 0.58186 0.59404 0.60746 0.61364 0.61903 0.62701 0.63476 0.63589 0.64503 0.64948 0.66502 0.66843 0.67468 0.67710 0.68407 0.69613 0.69836 0.70462 0.70600 0.72088 0.73672 0.74311 0.75528 0.77587 0.79296 0.80978 0.82818 0.83976 0.84510 0.85119 0.87118 0.88490 0.89835 0.89978 0.90140 0.93832 0.94938 0.95949 0.97210 0.98342 0.99655 1.00613 1.02838 1.06015 1.06476 1.08817 1.11857 1.12673 1.13524 1.14147 1.18069 1.19130 1.20257 1.26226 1.28886 1.35878 1.36840 1.53435 1.63337 1.76222 4.53291 4.68143 4.68838 5.09806 5.10213 5.17383 5.83167 5.83334 5.83366 5.83539 5.85199 5.85403 5.86914 5.87018 5.87198 5.87308 5.88253 5.88629 5.89187 5.89621 5.89924 5.92753 5.93910 5.94094 6.21278 7.25635 8.68796 8.69062 8.82186 8.82849 8.88727 8.88956 22.19250 22.19537 22.46022 22.46602 22.46639 22.54130 22.54391 22.60207 22.60670 22.63370 22.63720 22.73603 22.74246 41.42052 41.47660 41.53624 166.57575 191.44163 217.57754 217.58014 217.72869 217.73631 217.80169 217.80431 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 Cl Cl Cl Cl S P O O O C C C C C C C C C C C C C H H H H H H H -0.003154 0.006326 0.012329 0.010389 0.014898 0.015743 -0.138645 0.814885 -0.473946 -0.483828 -0.458581 0.526512 0.517196 -0.311200 -0.316470 -0.270643 -0.260688 -0.055774 -0.056924 -0.183605 -0.181129 -0.097843 -0.098558 -0.474589 0.306964 0.311877 0.286983 0.288018 0.244374 0.251858 0.257226 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 21 22 23 24 Cl Cl Cl Cl Cl Cl S P O O O C C C C C C C C C C C C C -0.003154 0.006326 0.012329 0.010389 0.014898 0.015743 -0.138645 0.814885 -0.473946 -0.483828 -0.458581 0.526512 0.517196 -0.311200 -0.316470 0.036320 0.051189 -0.055774 -0.056924 0.103378 0.106889 -0.097843 -0.098558 0.278869 0.00000 5.62843015e-02 1.01747329e+00 -5.30378428e-02 3.63616878e+02 -1.87317527e+01 2.90405453e+02 4.97438498e+00 -6.00588536e+00 1.34624172e+02 -0.0019 -0.0008 0.0011 3.1577 4.8376 7.3923 10.6897 12.2525 16.6345 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 10.5448 11.8965 16.5486 31.1474 42.3073 46.3798 68.9146 71.0596 72.7014 97.7229 108.2633 127.8848 131.3796 138.9146 173.6881 181.0090 185.6195 189.7332 194.7810 205.9603 225.3041 239.1226 267.2013 286.9804 296.7687 312.2435 314.0056 346.4297 351.5789 378.5483 412.9077 415.6309 440.2777 453.1083 453.7986 494.0656 502.6223 521.8995 552.2183 597.4841 604.5695 628.2198 642.1924 660.2286 662.4999 685.0685 685.9561 702.8963 747.1561 749.1599 853.7022 854.1446 883.5523 885.7174 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