Gaussian 09 GINC-KIMIK2124 CBGUSER 000032417 EM64L-G09RevD.01 30-Apr-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 430.9314999999999 0 1 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4552.inp" -scrdir="/scratch/" chk=000032417.chk nprocshared=8 mem=31GB #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 000032417 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 35 35 35 35 35 35 32 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 14 14 15 15 16 17 18 18 18 19 19 20 21 21 21 22 22 22 12 13 13 16 13 17 16 17 12 15 18 14 19 23 20 24 22 21 25 26 27 20 28 29 1.8106 1.8084 1.8099 1.8106 1.8085 1.8098 1.7886 1.7856 1.3407 1.3427 1.3409 1.3427 1.3428 1.3427 1.395 1.3949 1.4955 1.3949 1.3948 1.0873 1.395 1.0868 1.4909 1.4909 1.0949 1.0948 1.0959 1.3947 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 13 16 12 12 15 7 7 11 7 7 8 12 12 19 11 11 20 8 8 10 9 9 10 11 11 11 25 25 26 14 14 20 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 16 17 17 15 18 18 11 14 14 8 9 9 19 23 23 20 24 24 10 22 22 10 21 21 25 26 27 26 27 27 20 28 28 19 29 29 2 3 17 3 17 17 5 6 16 6 16 16 101.0663 113.2033 113.1992 113.3743 119.9906 122.029 117.9804 121.6963 118.3073 119.9965 116.5145 116.5155 126.9698 120.0091 121.2169 118.7739 120.0029 121.0838 118.9133 126.6259 116.719 116.655 126.6273 116.6509 116.7217 110.7971 110.7419 111.7597 109.6743 106.7767 106.9377 119.9979 120.014 119.9881 120.003 120.0059 119.9911 105.5679 107.8757 110.8248 105.7886 115.7345 110.6105 105.5666 107.8737 110.8349 105.7806 115.7345 110.6109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 16 16 13 13 17 17 13 13 17 17 16 16 15 15 18 18 12 12 18 18 12 12 12 15 15 15 7 7 11 11 12 12 23 23 11 11 24 24 8 8 8 10 10 10 9 9 9 10 10 10 14 14 28 28 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 12 12 13 13 13 13 16 16 13 13 17 17 16 16 17 17 12 12 12 12 15 15 15 15 18 18 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 20 20 20 20 11 14 8 9 7 9 10 22 7 8 10 21 8 22 9 21 7 14 7 14 20 24 20 24 25 26 27 25 26 27 19 23 19 23 20 28 20 28 19 29 19 29 4 5 6 4 5 6 1 2 3 1 2 3 15 29 15 29 -90.0107 89.9981 -0.0001 179.8851 179.8825 0.0111 -0.0053 179.8667 -179.8889 -0.0175 0.0195 -179.9011 0.007 -179.8651 -0.0149 179.9057 -179.9989 -0.0078 -0.0247 179.9664 0.0031 -179.943 -179.9721 0.0818 -58.9282 63.0052 -177.8784 121.0465 -117.0201 2.0963 -179.9977 -0.0474 0.0109 179.9612 -0.0093 179.9398 -179.9608 -0.0117 -0.0015 -179.9534 179.9457 -0.0061 -119.8881 0.2565 120.5097 59.997 -179.8584 -59.6053 -120.0675 0.0709 120.3344 60.0038 -179.8577 -59.5942 0.0046 179.9565 -179.9445 0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 15225 NPrTT= 72107 LenC2= 11925 LenP2D= 34581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.41D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00166 0.00927 0.01118 0.01585 0.01898 0.02055 0.02130 0.02155 0.02156 0.02164 0.02172 0.02190 0.02261 0.02454 0.02626 0.02879 0.03399 0.04351 0.06498 0.07157 0.07354 0.09264 0.11079 0.11876 0.12191 0.14154 0.15161 0.15593 0.15946 0.15998 0.16017 0.16033 0.16107 0.16164 0.18348 0.20746 0.21529 0.22011 0.22939 0.23828 0.24460 0.24780 0.25001 0.25112 0.25181 0.25280 0.25304 0.25478 0.25616 0.25884 0.26189 0.26962 0.27492 0.28953 0.29590 0.31662 0.32036 0.33048 0.34086 0.34135 0.34294 0.35076 0.35183 0.35263 0.35311 0.35634 0.38541 0.39575 0.42101 0.42304 0.45377 0.46358 0.46438 0.47673 0.49191 0.52295 0.55153 0.56089 0.58312 0.64765 RFO step: Lambda=-6.62357472D-08. 1 2 0.00146345 0.00000079 0.00000053 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.52560 3.47492 3.51975 3.51024 3.54682 3.46893 3.50629 3.40311 2.57003 2.57476 2.60544 2.54647 2.55986 2.59517 2.68469 2.68278 2.86113 2.66845 2.66873 2.06837 2.66871 2.07130 2.90025 2.89766 2.08716 2.09132 2.08395 2.66979 2.06887 2.07026 1.79287 2.00891 2.00665 1.99533 2.03815 2.14301 2.10180 2.11667 2.02996 2.13415 2.11414 1.99789 2.17115 2.08818 2.09136 2.10364 2.12496 2.06885 2.08938 2.19264 2.01825 2.07203 2.19161 2.07643 2.01514 1.95318 1.92270 1.93787 1.87567 1.89260 1.87917 2.08351 2.09346 2.10621 2.09739 2.09045 2.09534 1.90338 1.90426 1.88783 1.90468 1.96665 1.89622 1.89916 1.90689 1.91361 1.90190 1.87271 1.96823 -1.33176 1.88272 0.06745 -3.07735 -3.13239 0.01275 -0.00483 -3.12068 3.13496 -0.00997 -0.00125 3.13519 -0.00484 3.11029 0.00810 -3.12849 -3.07354 -0.00922 0.09073 -3.12814 0.00498 -3.13606 3.12447 -0.01657 -0.77035 1.31522 -2.88784 2.39471 -1.80290 0.27722 3.07464 -0.07097 0.00673 -3.13888 0.00034 3.13920 -3.13720 0.00166 0.00169 3.14013 -3.14046 -0.00203 -0.88764 1.17221 -3.01658 2.27781 -1.94553 0.14887 -2.08100 0.02443 2.13725 1.05595 -3.12180 -1.00899 -0.00443 3.14032 3.13991 0.00148 0.00000 -0.00005 0.00003 -0.00001 -0.00006 0.00002 -0.00003 0.00001 -0.00007 -0.00007 -0.00001 0.00003 0.00003 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00016 0.00009 -0.00001 -0.00014 0.00006 -0.00005 -0.00001 -0.00007 -0.00005 0.00005 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 -0.00004 -0.00003 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00007 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00009 -0.00007 0.00004 -0.00006 0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00004 -0.00012 0.00000 0.00015 0.00000 0.00036 0.00043 -0.00008 -0.00025 -0.00035 -0.00016 0.00018 0.00001 0.00016 -0.00002 0.00020 0.00025 -0.00003 0.00015 -0.00018 -0.00023 0.00006 -0.00002 0.00003 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00007 -0.00003 -0.00008 -0.00010 -0.00006 -0.00012 -0.00006 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00076 -0.00072 -0.00062 -0.00092 -0.00088 -0.00078 -0.00007 -0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00005 -0.00004 -0.00002 -0.00011 0.00010 -0.00007 -0.00018 0.00010 -0.00013 0.00006 -0.00010 -0.00009 -0.00003 0.00008 0.00007 -0.00005 0.00009 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00007 0.00008 -0.00008 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00008 0.00012 0.00006 -0.00008 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00004 -0.00001 0.00008 -0.00003 0.00001 0.00000 0.00023 -0.00006 0.00000 -0.00018 0.00020 0.00012 -0.00097 -0.00081 -0.00003 -0.00022 -0.00020 -0.00027 0.00030 0.00047 -0.00035 -0.00041 0.00031 0.00037 -0.00001 0.00005 0.00001 0.00010 0.00010 0.00018 0.00005 -0.00002 -0.00003 -0.00011 0.00025 0.00023 0.00019 0.00034 0.00032 0.00028 -0.00006 -0.00017 -0.00014 -0.00025 0.00003 -0.00002 0.00014 0.00009 -0.00015 -0.00006 -0.00008 0.00001 0.00042 0.00055 0.00037 0.00035 0.00049 0.00031 0.00005 0.00014 0.00015 0.00000 0.00009 0.00010 0.00011 0.00002 0.00016 0.00008 0.00003 -0.00026 0.00019 -0.00007 -0.00032 0.00016 -0.00018 0.00004 -0.00017 -0.00015 0.00002 0.00007 0.00009 -0.00005 0.00009 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00014 0.00013 -0.00012 -0.00007 0.00001 0.00000 -0.00001 -0.00009 0.00011 -0.00002 0.00009 -0.00010 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00005 0.00011 -0.00014 0.00004 0.00001 -0.00003 0.00005 0.00002 0.00003 -0.00009 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00007 -0.00008 -0.00004 0.00000 0.00010 -0.00006 0.00003 -0.00004 0.00011 -0.00006 0.00015 -0.00017 0.00055 0.00055 -0.00105 -0.00106 -0.00038 -0.00037 -0.00002 -0.00026 0.00045 0.00045 -0.00015 -0.00015 0.00028 0.00053 -0.00019 -0.00018 0.00007 0.00008 0.00012 0.00013 0.00005 -0.00002 0.00000 -0.00007 0.00018 0.00020 0.00010 0.00024 0.00026 0.00016 -0.00013 -0.00021 -0.00013 -0.00022 0.00005 0.00001 0.00013 0.00010 -0.00013 -0.00006 -0.00006 0.00001 -0.00034 -0.00017 -0.00025 -0.00057 -0.00039 -0.00048 -0.00001 0.00011 0.00014 -0.00002 0.00011 0.00014 0.00008 0.00001 0.00011 0.00004 3.52563 3.47466 3.51994 3.51017 3.54650 3.46909 3.50611 3.40316 2.56986 2.57461 2.60546 2.54654 2.55994 2.59512 2.68478 2.68275 2.86110 2.66841 2.66873 2.06837 2.66871 2.07129 2.90027 2.89764 2.08713 2.09134 2.08393 2.66976 2.06887 2.07025 1.79300 2.00904 2.00653 1.99526 2.03816 2.14301 2.10180 2.11659 2.03007 2.13412 2.11423 1.99779 2.17116 2.08818 2.09137 2.10363 2.12495 2.06886 2.08937 2.19258 2.01826 2.07207 2.19171 2.07628 2.01518 1.95319 1.92267 1.93793 1.87570 1.89262 1.87908 2.08353 2.09344 2.10622 2.09739 2.09045 2.09533 1.90345 1.90418 1.88779 1.90469 1.96675 1.89615 1.89919 1.90685 1.91372 1.90184 1.87285 1.96806 -1.33120 1.88326 0.06640 -3.07841 -3.13277 0.01238 -0.00485 -3.12094 3.13541 -0.00952 -0.00139 3.13504 -0.00457 3.11081 0.00792 -3.12867 -3.07347 -0.00914 0.09085 -3.12801 0.00503 -3.13608 3.12446 -0.01665 -0.77017 1.31542 -2.88774 2.39495 -1.80264 0.27738 3.07452 -0.07118 0.00660 -3.13910 0.00039 3.13922 -3.13707 0.00176 0.00156 3.14007 -3.14052 -0.00201 -0.88799 1.17204 -3.01683 2.27724 -1.94592 0.14840 -2.08101 0.02455 2.13739 1.05593 -3.12169 -1.00885 -0.00435 3.14033 3.14002 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.004845 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.929268e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 14 14 15 15 16 17 18 18 18 19 19 20 21 21 21 22 22 22 12 13 13 16 13 17 16 17 12 15 18 14 19 23 20 24 22 21 25 26 27 20 28 29 1.8657 1.8389 1.8626 1.8575 1.8769 1.8357 1.8555 1.8009 1.36 1.3625 1.3787 1.3475 1.3546 1.3733 1.4207 1.4197 1.514 1.4121 1.4122 1.0945 1.4122 1.0961 1.5347 1.5334 1.1045 1.1067 1.1028 1.4128 1.0948 1.0955 -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 = -0.0001|-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 12 13 13 16 12 12 15 7 7 11 7 7 8 12 12 19 11 11 20 8 8 10 9 9 10 11 11 11 25 25 26 14 14 20 15 15 19 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 16 17 17 15 18 18 11 14 14 8 9 9 19 23 23 20 24 24 10 22 22 10 21 21 25 26 27 26 27 27 20 28 28 19 29 29 2 3 17 3 17 17 5 6 16 6 16 16 102.7238 115.1021 114.9726 114.3242 116.7774 122.7853 120.4244 121.2763 116.3082 122.2775 121.1311 114.4707 124.3979 119.6438 119.8262 120.5296 121.7513 118.5361 119.7126 125.6288 115.637 118.7183 125.5699 118.9706 115.4589 111.9088 110.1626 111.032 107.4681 108.4378 107.6688 119.3763 119.9463 120.6772 120.1715 119.7739 120.0543 109.0558 109.106 108.1647 109.1302 112.6807 108.6453 108.8139 109.2569 109.642 108.971 107.2983 112.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 16 16 13 13 17 17 13 13 17 17 16 16 15 15 18 18 12 12 18 18 12 12 12 15 15 15 7 7 11 11 12 12 23 23 11 11 24 24 8 8 8 10 10 10 9 9 9 10 10 10 14 14 28 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 12 12 13 13 13 13 16 16 13 13 17 17 16 16 17 17 12 12 12 12 15 15 15 15 18 18 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 20 20 20 11 14 8 9 7 9 10 22 7 8 10 21 8 22 9 21 7 14 7 14 20 24 20 24 25 26 27 25 26 27 19 23 19 23 20 28 20 28 19 29 19 29 4 5 6 4 5 6 1 2 3 1 2 3 15 29 15 -76.3041 107.8716 3.8648 -176.3194 -179.4725 0.7306 -0.2767 -178.8017 179.62 -0.5711 -0.0714 179.6331 -0.2775 178.2063 0.4644 -179.2493 -176.1007 -0.5286 5.1983 -179.2295 0.2853 -179.683 179.0188 -0.9495 -44.1381 75.3563 -165.4613 137.2069 -103.2987 15.8836 176.1641 -4.066 0.3854 -179.8448 0.0196 179.8632 -179.7486 0.095 0.0969 179.9159 -179.9351 -0.1161 -50.8583 67.1626 -172.8371 130.5087 -111.4704 8.5298 -119.2326 1.4 122.4554 60.5012 -178.8662 -57.8107 -0.2541 179.9273 179.9036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 430.9314999999999 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882071 0.000000 2.926711 2.885682 0.000000 5.878837 6.933789 5.081076 0.000000 6.938069 7.815711 6.926785 2.882089 0.000000 5.087455 6.929626 5.853997 2.926615 2.885527 0.000000 6.258164 5.212954 6.257025 6.257076 5.215112 6.259119 0.000000 5.105677 5.217464 5.097832 3.718136 2.911754 3.719257 2.668893 0.000000 3.718799 2.910185 3.717193 5.102749 5.218511 5.099888 2.669091 2.399482 0.000000 3.125936 4.036533 3.116726 3.124977 4.036144 3.115690 4.462070 2.399432 2.399385 0.000000 7.835934 7.590948 8.263616 6.569677 4.355021 6.022363 2.786959 3.355830 4.809653 5.655679 0.000000 7.423185 6.816294 7.419938 6.100343 4.364379 6.104185 1.788606 2.783431 4.021501 5.115962 1.395015 0.000000 4.757023 4.247534 4.752470 4.754660 4.248951 4.755068 1.785581 1.340653 1.340882 2.676491 3.561554 2.759246 0.000000 8.230436 7.531540 7.777604 6.002088 4.377576 6.577831 2.740588 3.332697 4.759520 5.624035 2.416051 1.394850 3.518294 0.000000 8.962939 8.890587 9.324714 6.922010 4.358714 6.425112 4.079943 4.258339 6.047445 6.576814 1.394907 2.416028 4.745445 2.789619 0.000000 4.343571 5.037272 4.333741 2.724202 2.799091 2.719883 3.889914 1.342721 2.681025 1.342790 4.576683 4.116868 2.240252 4.555783 5.361705 0.000000 2.724037 2.799030 2.719923 4.341007 5.037480 4.334344 3.890033 2.681036 1.342706 1.342736 5.661225 4.982819 2.240378 5.617290 6.781846 2.244252 0.000000 7.404680 7.331560 8.341265 7.147345 5.025305 6.027911 3.138214 3.781519 4.800611 5.738242 1.495512 2.528936 3.783504 3.802125 2.477860 4.851613 5.631959 0.000000 9.309739 8.839870 8.896816 6.385812 4.381273 6.948415 4.048437 4.240134 6.007625 6.549584 2.789887 2.416040 4.713059 1.394824 2.415957 5.343855 6.745176 4.284791 0.000000 9.642015 9.449978 9.611581 6.835432 4.371880 6.876634 4.577878 4.635936 6.561289 6.979209 2.416125 2.789753 5.223320 2.415783 1.394952 5.705535 7.260643 3.768477 1.394712 0.000000 1.810609 1.808443 1.809859 5.277825 6.402871 5.270034 5.079501 4.171917 2.412765 2.413705 7.059099 6.367346 3.609544 7.009676 8.228497 3.613413 1.490883 6.901617 8.186089 8.734879 0.000000 5.281124 6.402386 5.267516 1.810602 1.808504 1.809795 5.080244 2.413667 4.171915 2.412896 5.095556 4.858697 3.609934 5.091165 5.534732 1.490893 3.612870 5.482134 5.530675 5.739788 4.826572 0.000000 8.206309 7.248610 7.390517 5.969329 4.841274 6.953720 2.879673 3.560655 4.651062 5.609739 3.409505 2.167953 3.574811 1.087335 3.876775 4.686308 5.507782 4.693265 2.141941 3.392747 6.808942 5.325264 0.000000 9.471744 9.602855 10.082981 7.535102 4.810467 6.693653 4.952715 5.016555 6.809715 7.220135 2.166155 3.408117 5.550089 3.876263 1.086786 6.013827 7.483387 2.686111 3.393354 2.143114 8.909239 6.060761 4.963295 0.000000 7.610697 7.207488 8.565610 7.938506 5.998981 6.899470 3.037553 4.372101 4.900303 6.235381 2.144356 2.843044 4.040361 4.156733 3.211067 5.495811 5.897918 1.094939 4.794909 4.416728 7.051588 6.315827 4.934862 3.455212 0.000000 6.399167 6.585962 7.518147 6.491311 4.600621 5.151605 3.094403 3.191602 4.122964 4.863811 2.143586 2.868517 3.231380 4.173405 3.186173 4.081517 4.799090 1.094830 4.793104 4.397874 6.033476 4.765554 4.960230 3.414472 1.790177 0.000000 8.127863 8.281177 9.250087 7.736859 5.381645 6.352300 4.229729 4.634887 5.799821 6.522754 2.157003 3.437811 4.794925 4.572869 2.565495 5.594886 6.532454 1.095886 4.779146 3.959284 7.790220 6.020950 5.551209 2.303700 1.758567 1.760313 0.000000 10.035467 9.504681 9.358764 6.637092 4.846309 7.560113 4.894582 4.979876 6.733751 7.165691 3.875910 3.400267 5.489035 2.154165 3.400049 5.976861 7.411972 5.370745 1.086023 2.153790 8.826375 6.048924 2.461490 4.287084 5.861917 5.859699 5.842008 0.000000 10.578877 10.496979 10.541180 7.390888 4.831360 7.442626 5.663952 5.572133 7.597454 7.854056 3.400417 3.875887 6.256836 3.400009 2.154288 6.544618 8.232801 4.631513 2.153914 1.086134 9.717103 6.386146 4.286198 2.463584 5.307283 5.279857 4.624763 2.480449 0.000000 0.2322716 0.1208466 0.0935146 -100.72774 -88.13269 -14.06469 -14.06324 -14.06267 -10.08968 -10.08857 -10.04585 -10.04534 -10.04332 -9.94936 -9.93432 -9.92426 -9.91968 -9.91746 -9.91648 -9.90030 -9.21295 -9.21267 -9.21148 -9.21144 -9.20965 -9.20758 -7.73587 -7.03964 -7.03938 -7.03819 -7.03815 -7.03661 -7.03457 -7.02453 -7.02424 -7.02402 -7.02374 -7.02306 -7.02302 -7.02255 -7.02251 -7.02101 -7.02061 -7.01892 -7.01852 -5.75871 -5.75256 -5.74621 -1.02551 -0.92266 -0.91329 -0.88221 -0.87612 -0.81943 -0.78250 -0.78110 -0.77872 -0.77709 -0.76349 -0.72395 -0.71361 -0.70041 -0.66885 -0.63750 -0.60144 -0.57507 -0.56654 -0.56424 -0.54070 -0.50387 -0.48720 -0.47635 -0.46615 -0.45671 -0.44520 -0.44198 -0.43191 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97492 1.01077 1.09569 0.90666 1.79824 1.80207 1.78684 0.22750 0.22704 0.22870 0.86807 0.91865 0.72016 0.84720 0.88840 0.56879 0.74387 1.22396 0.97508 1.01016 1.09888 0.89570 1.80282 1.78091 1.80338 0.22680 0.22937 0.22697 0.93029 0.64258 0.93496 0.91576 0.45283 0.92735 0.74387 1.22396 0.97492 1.01076 1.09581 0.90664 1.79710 1.80007 1.78997 0.22763 0.22725 0.22834 0.85317 0.89265 0.76127 0.82430 0.84532 0.63335 0.74387 1.22396 0.97493 1.01075 1.09578 0.90677 1.80042 1.79664 1.79007 0.22721 0.22769 0.22833 0.89721 0.84719 0.76251 0.85336 0.81583 0.63448 0.74387 1.22396 0.97509 1.01018 1.09870 0.89678 1.78126 1.80235 1.80346 0.22931 0.22685 0.22696 0.64734 0.92424 0.93595 0.45679 0.90852 0.92993 0.74387 1.22396 0.97491 1.01076 1.09566 0.90673 1.80119 1.79927 1.78670 0.22712 0.22738 0.22872 0.90726 0.88162 0.71835 0.87028 0.86617 0.56763 0.74106 1.22730 0.97853 1.00573 1.08864 0.85910 1.78957 1.79790 1.80873 0.21136 0.21048 0.20867 0.59874 0.69959 0.83832 0.19898 0.51499 0.82279 1.15975 0.83014 0.89762 0.71306 1.14455 0.94853 0.85236 0.20856 -0.15673 0.26593 1.15974 0.83021 0.89672 0.72002 0.94253 1.14858 0.85458 -0.14215 0.22528 0.25933 1.15972 0.83022 0.89509 0.71849 1.05002 1.03937 0.86312 0.03630 0.02698 0.25473 1.17438 0.81388 0.76330 0.35152 0.87197 0.81157 0.91335 -0.12696 0.04986 -0.14301 1.17430 0.81383 0.74092 0.60037 0.83554 0.83935 0.95225 0.14059 0.13595 0.13766 1.17435 0.81404 0.77953 0.49119 0.90751 0.90063 0.77636 0.17470 0.20444 0.22885 1.17438 0.81401 0.75949 0.49761 0.87488 0.80886 0.93886 0.05445 0.13613 0.14134 1.17436 0.81401 0.75471 0.53065 0.87349 0.81945 0.94133 0.14641 0.18645 0.18446 1.17434 0.81407 0.78336 0.22347 0.89197 0.91122 0.77529 0.15480 -0.25756 0.20351 1.17434 0.81407 0.78259 0.22575 0.91032 0.89022 0.77628 -0.24293 0.15934 0.20649 1.17414 0.81427 0.72434 0.72018 0.93659 0.93510 0.88552 0.24283 0.22948 0.16316 1.17437 0.81414 0.75632 0.50947 0.86948 0.81760 0.94187 0.07426 0.16744 0.11094 1.17440 0.81409 0.75924 0.51813 0.88345 0.81148 0.92347 0.17239 0.20517 -0.04170 1.17459 0.81365 0.68781 1.20842 0.89454 0.79962 0.79171 0.21905 0.20132 0.16167 1.17459 0.81364 0.68786 1.21089 0.79676 0.89695 0.79192 0.20134 0.21914 0.16212 0.51806 0.22346 0.51959 0.23174 0.51057 0.24286 0.51181 0.24312 0.51484 0.25093 0.51911 0.24009 0.51985 0.24139 -4.1663 0.3303 -0.2716 4.1881 -172.1302 -184.2354 -165.7505 1.3413 1.2859 -2.0528 1.9085 -10.1967 8.2882 1.3413 1.2859 -2.0528 -363.3757 79.1857 10.3177 -93.0583 -1.5977 -0.8585 -103.6697 22.7266 0.6861 4.1769 -9246.9905 -4156.0866 -1250.1505 -23.6360 3.1394 -154.9473 -38.7266 -31.9693 -23.9940 -2275.2422 -1657.1135 -891.5089 -36.9317 5.9318 -77.7912 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 0 430.9314999999999 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016991 0.000000 3.037217 3.015856 0.000000 6.949728 7.667038 6.362453 0.000000 5.927676 7.448531 6.744174 3.036757 0.000000 5.157048 6.878870 5.011492 3.011533 3.022015 0.000000 6.315787 5.219965 6.357354 5.488977 5.636267 6.787988 0.000000 5.123762 5.270971 5.148447 3.067822 3.194759 4.066391 2.761355 0.000000 3.772737 2.941251 3.804531 5.183187 5.102986 5.269206 2.683460 2.422630 0.000000 3.135930 4.080113 3.116819 3.881783 3.702582 2.947346 4.530734 2.416969 2.419663 0.000000 7.908449 7.678536 8.321675 4.978165 4.738860 6.891724 2.863227 3.327319 4.843728 5.676968 0.000000 7.611419 6.928111 7.603148 4.900846 5.283433 6.879643 1.855451 2.984965 4.137076 5.313488 1.420679 0.000000 4.830095 4.314585 4.862283 4.336194 4.387707 5.102128 1.800850 1.360000 1.378739 2.731694 3.533852 2.856161 0.000000 8.611179 7.699560 8.159839 5.119339 6.178516 7.482487 2.785515 3.845003 5.000387 6.109519 2.480912 1.412084 3.786196 0.000000 9.165965 9.037493 9.472261 5.237996 5.233247 7.508367 4.156145 4.371422 6.156158 6.745850 1.419665 2.418904 4.803110 2.815341 0.000000 4.350507 5.098893 4.352787 2.778933 2.755220 2.811774 3.991710 1.362505 2.718663 1.354618 4.577466 4.340516 2.297440 5.119861 5.523192 0.000000 2.759644 2.811955 2.765247 4.925752 4.752723 4.315389 3.929210 2.717805 1.347534 1.373307 5.706324 5.147355 2.299026 5.980542 6.939364 2.292047 0.000000 7.204163 7.328944 8.160053 5.386524 4.247232 6.691234 3.221636 3.387194 4.667827 5.400599 1.514046 2.576846 3.552917 3.879718 2.546516 4.440181 5.419308 0.000000 9.775001 9.058337 9.336959 5.386667 6.561891 8.056758 4.116889 4.785957 6.286215 7.117280 2.869385 2.441525 5.000587 1.412229 2.448642 5.985785 7.170569 4.383170 0.000000 10.018958 9.653377 9.933885 5.438058 6.129300 8.062999 4.655399 5.001033 6.775583 7.393901 2.473838 2.803693 5.415051 2.438816 1.412218 6.156751 7.585717 3.855371 1.412791 0.000000 1.865665 1.838850 1.862571 6.240619 5.981388 5.091112 5.161611 4.250593 2.483693 2.459190 7.166155 6.570169 3.722405 7.376812 8.437298 3.683516 1.533375 6.787040 8.619351 9.088690 0.000000 5.315368 6.518798 5.327319 1.857538 1.876898 1.835679 5.212950 2.453848 4.252790 2.487642 5.063768 5.102045 3.690090 5.757801 5.689093 1.534745 3.715934 4.960564 6.319171 6.281687 4.946136 0.000000 8.619799 7.388802 7.850275 5.472865 6.820361 7.743310 2.870387 4.155396 4.908739 6.183970 3.463741 2.174727 3.884171 1.094537 3.909767 5.355521 5.918765 4.750659 2.182389 3.436322 7.206287 6.133057 0.000000 9.602630 9.733824 10.152350 5.674675 5.243663 7.799735 5.029193 5.010357 6.873693 7.281185 2.168768 3.413512 5.548762 3.911416 1.096083 6.040762 7.570299 2.731630 3.439281 2.174902 9.058753 6.030326 5.005849 0.000000 6.929034 6.807930 8.033316 6.153696 4.967605 7.216651 2.899269 3.711140 4.382069 5.519147 2.181771 2.825830 3.474020 4.195519 3.374330 4.775588 5.275017 1.104477 4.917182 4.583312 6.513562 5.558399 4.917377 3.645198 0.000000 6.376737 6.846834 7.403565 4.656189 3.211602 5.657172 3.393755 2.702092 4.181340 4.505882 2.161516 2.996580 3.129807 4.294534 3.161978 3.540162 4.700332 1.106676 4.870831 4.407759 6.078103 3.985326 5.088375 3.320415 1.782809 0.000000 7.991362 8.313272 9.135069 5.996362 4.564984 7.288792 4.288124 4.353444 5.718404 6.286249 2.169539 3.470397 4.632768 4.642933 2.654143 5.295698 6.397787 1.102778 4.880171 4.060506 7.739124 5.601145 5.602834 2.388701 1.790651 1.783726 0.000000 10.603993 9.754416 9.915196 5.913856 7.434152 8.711531 4.960147 5.634435 7.067423 7.874193 3.964179 3.434397 5.839373 2.176368 3.444530 6.769874 7.932080 5.477961 1.094801 2.184685 9.345686 7.051308 2.514754 4.348045 5.993373 5.944266 5.954437 0.000000 11.007963 10.729005 10.905390 5.999740 6.747601 8.725808 5.750638 5.962416 7.837101 8.321011 3.459094 3.899182 6.469364 3.434003 2.175108 7.042342 8.597991 4.721191 2.178640 1.095532 10.112607 6.995230 4.346891 2.499510 5.505308 5.264669 4.734783 2.520034 0.000000 0.2231319 0.1158664 0.0896271 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= 268 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 15225 NPrTT= 72107 LenC2= 11846 LenP2D= 34220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.45D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 267 267 267 267 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3782.31300953421 -3781.16580571089 1.147203823321 -3776.99566245290 4.170143257994 -3780.33189671954 -3.336234266645 -3782.38269406677 -2.050797347229 -3782.53151646141 -0.148822394634 -3782.63457604520 -0.103059583789 -3782.65736839894 -0.022792353740 -3782.66103494477 -0.003666545833 -3782.66201221763 -0.000977272854 -3782.66206118702 -0.000048969396 -3782.66207237055 -0.000011183524 -3782.66237859972 -0.000306229174 -3782.66237844464 0.000000155075 -3782.66237872562 -0.000000280977 -3782.66237978388 -0.000001058259 -3782.66237986583 -0.000000081947 -3782.66237987129 -0.000000005468 -3782.66237987236 -0.000000001061 -3782.66237987234 0.000000000018 -3782.66237987232 0.000000000021 -3782.66237987 21 3.772539401819e+03 -1.482509412736e+04 4.336253836400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826018. IVT= 274968 IEndB= 274968 NGot= 4160749568 MDV= 3270244491 LenX= 3270244491 LenY= 3270159950 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63913111e+00 1.29948820e-01 -1.06847466e-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 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004974724 -0.013232174 -0.024426797 -0.007056524 0.023642877 0.002376979 0.006882918 -0.016563908 0.021778943 0.016005611 -0.006933531 0.022091882 -0.024406881 0.006170981 0.000977496 0.014330786 -0.003924780 -0.024156079 0.011994338 0.026506930 0.001241002 -0.000213779 -0.014694696 -0.001685030 0.009163780 0.007649937 0.000431838 0.008753404 -0.008962571 -0.001014440 0.001391781 0.005002977 -0.023103998 -0.007485482 -0.007827760 0.008465458 -0.029388491 0.020635504 0.001493014 0.002034967 0.001679638 0.012777094 -0.009259371 -0.006140204 0.003301651 -0.012263376 -0.007802431 0.000391693 0.007213879 0.013594085 0.000905697 0.000856209 0.002154442 -0.007287206 -0.004756710 -0.003757577 0.009960109 -0.009241309 -0.006931957 0.000181328 0.020335379 0.007591003 -0.000234579 -0.006364329 -0.020445975 -0.001239702 0.004401275 0.002508125 0.003121743 -0.000207632 0.000493008 -0.006333295 0.005032110 0.006379570 -0.001428496 0.007828066 0.001439800 -0.002245909 -0.003481683 -0.002613586 -0.002347498 -0.001647043 -0.001760984 0.005731271 -0.005426619 -0.003856742 0.000275830 0.029388491 0.010817141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3782.68655288001 -3782.68666001041 -0.000107130403 -3782.68666111028 -0.000001099870 -3782.68701433810 -0.000353227822 -3782.68700987580 0.000004462300 -3782.68701561916 -0.000005743360 -3782.68701555637 0.000000062794 -3782.68701565604 -0.000000099675 -3782.68701565817 -0.000000002124 -3782.68701565854 -0.000000000370 -3782.68701565865 -0.000000000117 -3782.68701565855 0.000000000104 -3782.68701566 12 3.771019903372e+03 -1.470741424477e+04 4.278411141456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826018. IVT= 274968 IEndB= 274968 NGot= 4160749568 MDV= 3270244491 LenX= 3270244491 LenY= 3270159950 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.736234 -100.735462 -100.735024 -100.733773 -100.733346 -100.733298 -88.138211 -14.065899 -14.062819 -14.062630 -10.098863 -10.097169 -10.048878 -10.048248 -10.047868 -9.958621 -9.942354 -9.930692 -9.925872 -9.924645 -9.922716 -9.903595 -9.214706 -9.214137 -9.213585 -9.212462 -9.211875 -9.211810 -7.739494 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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 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 0.74388 1.22395 0.97505 1.01095 1.09776 0.91134 1.79955 1.80271 1.78401 0.22758 0.22708 0.22920 0.88251 0.92576 0.68043 0.88522 0.91826 0.55474 0.74388 1.22395 0.97517 1.01032 1.10132 0.90148 1.80357 1.78064 1.80220 0.22680 0.22943 0.22709 0.93903 0.63817 0.91945 0.93247 0.48530 0.90822 0.74388 1.22395 0.97505 1.01094 1.09792 0.91093 1.79744 1.79702 1.79182 0.22779 0.22771 0.22828 0.85510 0.85116 0.78338 0.84379 0.80701 0.70312 0.74388 1.22395 0.97504 1.01090 1.09829 0.90957 1.79387 1.80069 1.79176 0.22805 0.22736 0.22827 0.80992 0.89870 0.78264 0.75358 0.89426 0.69892 0.74388 1.22395 0.97503 1.01099 1.09642 0.91325 1.79857 1.80311 1.78459 0.22760 0.22723 0.22922 0.87066 0.92837 0.68708 0.84978 0.95485 0.57474 0.74388 1.22395 0.97520 1.01029 1.10215 0.90154 1.78798 1.79529 1.80311 0.22855 0.22771 0.22695 0.73475 0.83086 0.93185 0.60952 0.78216 0.92464 0.74109 1.22726 0.97909 1.00565 1.09217 0.86909 1.78918 1.79691 1.80842 0.21157 0.21082 0.20895 0.59089 0.68371 0.83106 0.23826 0.54233 0.83194 1.15975 0.83022 0.89128 0.73095 1.13340 0.94247 0.85738 0.20817 -0.14301 0.25437 1.15978 0.83022 0.89536 0.73611 0.92397 1.14556 0.85389 -0.13482 0.25329 0.26346 1.15979 0.83018 0.89695 0.73682 1.05704 1.00782 0.85747 0.08596 0.03356 0.26218 1.17445 0.81394 0.76269 0.38361 0.87084 0.78971 0.90192 -0.12539 0.06988 -0.13172 1.17443 0.81388 0.74101 0.63216 0.80395 0.82396 0.94035 0.13411 0.16030 0.10054 1.17445 0.81411 0.77941 0.51329 0.88538 0.88149 0.77319 0.14977 0.17784 0.22195 1.17442 0.81406 0.75824 0.51832 0.88157 0.79846 0.92560 0.02681 0.19066 0.13024 1.17440 0.81406 0.75478 0.54137 0.87421 0.80126 0.93356 0.11386 0.20962 0.16582 1.17442 0.81413 0.78218 0.26476 0.87717 0.89011 0.77305 0.18097 -0.23031 0.18923 1.17443 0.81412 0.78071 0.27706 0.89566 0.86875 0.77096 -0.20294 0.16552 0.21161 1.17417 0.81429 0.72172 0.73692 0.92960 0.93681 0.87343 0.23857 0.22931 0.16472 1.17441 0.81417 0.75611 0.52442 0.87366 0.79800 0.93495 0.06965 0.17426 0.10949 1.17443 0.81414 0.75856 0.52558 0.89457 0.79371 0.91077 0.16537 0.20995 -0.03197 1.17478 0.81365 0.69336 1.17193 0.86544 0.77540 0.75972 0.17541 0.18235 0.17124 1.17479 0.81365 0.69472 1.17325 0.77289 0.86556 0.75986 0.18719 0.16991 0.17328 0.51371 0.22815 0.51522 0.24666 0.50657 0.25264 0.50456 0.23168 0.51104 0.25871 0.51464 0.24755 0.51504 0.25130 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 Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C C C H H H H H H H 0.120035 0.151523 0.123726 0.130350 0.100667 0.159632 0.341627 0.135027 0.073170 0.072223 0.490064 -0.324695 -0.370869 -0.218365 -0.382946 0.284298 0.244125 -0.819541 -0.229113 -0.215118 -0.783264 -0.785102 0.258139 0.238118 0.240796 0.263764 0.230250 0.237814 0.233664 0.00000 -1.60543919e+00 1.25374315e-01 7.61085641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0806 0.3187 0.1934 4.0976 -170.6615 -183.7161 -166.5351 0.5863 -0.3434 -1.7346 2.9760 -10.0785 7.1025 0.5863 -0.3434 -1.7346 -391.2964 55.6072 73.3387 -88.1025 -11.6714 33.5069 -117.5434 21.4564 26.4488 -2.5349 -9636.6678 -4132.4982 -1440.3380 -55.2487 157.3429 -163.2354 -321.2028 164.2271 -298.7145 -2358.8641 -1755.0229 -941.1298 -110.8290 71.5612 -64.0143 0 -3782.6870157 4.764E-9 2.915E-5 2.2125987,-7.4931262,5.2805275,0.4359009,-0.2552765,-1.2896448 C01 [X(C12H7Cl6N3S1)] -1.6054392 0.1253743 0.0761086 @ 0.000002274 -0.000007126 0.000004486 -0.000002047 -0.000055620 0.000006541 0.000015368 -0.000033428 0.000022277 0.000006483 -0.000011949 -0.000028360 0.000025131 0.000006168 0.000040769 0.000018276 -0.000004461 -0.000013714 -0.000030876 -0.000012428 0.000004895 0.000084084 0.000028452 0.000012139 -0.000008528 0.000050625 0.000032973 0.000046524 0.000032127 -0.000005966 -0.000011213 -0.000005140 -0.000032219 0.000033146 0.000033463 0.000051556 -0.000005438 -0.000087891 -0.000027303 0.000000471 -0.000002954 -0.000009512 0.000012691 0.000005877 -0.000002048 -0.000062358 0.000020207 -0.000017305 -0.000003865 -0.000093366 -0.000013712 -0.000009876 0.000022213 0.000010743 -0.000011932 -0.000010734 -0.000011177 0.000001627 0.000007414 0.000006346 -0.000026092 0.000086097 -0.000008532 -0.000095138 0.000021091 -0.000028663 0.000003387 -0.000013848 0.000002140 -0.000000382 0.000011857 -0.000002100 0.000002015 0.000002438 0.000010783 0.000003978 0.000002275 -0.000000821 0.000009017 0.000010637 0.000002518 0.000002539 -0.000007287 -0.000001979 0.000000734 0.000005289 -0.000004754 430.9314999999999 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000032417 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H7Cl6N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.9314999999999 0 1 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29680.inp" -scrdir="/scratch/" chk=000032417-Freq.chk nprocshared=8 mem=31GB #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 000032417 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 35 35 35 35 35 35 32 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 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 (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| 0.000135 0.000054 0.098221 0.031309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.773314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2875.2962152383 290 640 290 109 109 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 29 29 29 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 0 430.9314999999999 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016991 0.000000 3.037217 3.015856 0.000000 6.949729 7.667038 6.362453 0.000000 5.927677 7.448531 6.744174 3.036757 0.000000 5.157048 6.878870 5.011492 3.011534 3.022015 0.000000 6.315787 5.219964 6.357353 5.488977 5.636267 6.787987 0.000000 5.123762 5.270971 5.148447 3.067823 3.194759 4.066392 2.761355 0.000000 3.772737 2.941250 3.804531 5.183187 5.102987 5.269206 2.683460 2.422629 0.000000 3.135930 4.080113 3.116819 3.881783 3.702582 2.947345 4.530734 2.416969 2.419663 0.000000 7.908450 7.678535 8.321675 4.978166 4.738860 6.891724 2.863227 3.327319 4.843728 5.676968 0.000000 7.611419 6.928110 7.603147 4.900846 5.283432 6.879643 1.855451 2.984964 4.137076 5.313488 1.420678 0.000000 4.830095 4.314584 4.862283 4.336194 4.387707 5.102128 1.800850 1.360000 1.378740 2.731694 3.533851 2.856161 0.000000 8.611179 7.699559 8.159838 5.119339 6.178516 7.482487 2.785515 3.845002 5.000386 6.109519 2.480912 1.412084 3.786196 0.000000 9.165965 9.037493 9.472261 5.237996 5.233247 7.508367 4.156145 4.371422 6.156158 6.745850 1.419664 2.418904 4.803110 2.815341 0.000000 4.350507 5.098892 4.352787 2.778933 2.755220 2.811774 3.991709 1.362506 2.718663 1.354618 4.577467 4.340515 2.297440 5.119861 5.523192 0.000000 2.759644 2.811955 2.765247 4.925752 4.752723 4.315389 3.929210 2.717804 1.347533 1.373307 5.706324 5.147354 2.299026 5.980542 6.939364 2.292047 0.000000 7.204164 7.328944 8.160053 5.386524 4.247232 6.691234 3.221636 3.387194 4.667827 5.400599 1.514046 2.576845 3.552917 3.879718 2.546515 4.440181 5.419308 0.000000 9.775001 9.058336 9.336958 5.386667 6.561891 8.056758 4.116889 4.785956 6.286214 7.117280 2.869384 2.441525 5.000586 1.412229 2.448641 5.985784 7.170568 4.383169 0.000000 10.018959 9.653377 9.933885 5.438058 6.129300 8.062999 4.655400 5.001033 6.775583 7.393902 2.473838 2.803693 5.415051 2.438816 1.412218 6.156751 7.585717 3.855371 1.412792 0.000000 1.865666 1.838850 1.862571 6.240620 5.981388 5.091112 5.161610 4.250593 2.483692 2.459191 7.166155 6.570168 3.722404 7.376812 8.437297 3.683516 1.533375 6.787039 8.619351 9.088689 0.000000 5.315369 6.518798 5.327319 1.857538 1.876898 1.835679 5.212949 2.453848 4.252790 2.487642 5.063768 5.102045 3.690090 5.757801 5.689093 1.534746 3.715934 4.960565 6.319171 6.281687 4.946136 0.000000 8.619799 7.388801 7.850274 5.472864 6.820361 7.743310 2.870387 4.155396 4.908738 6.183970 3.463740 2.174728 3.884170 1.094537 3.909767 5.355521 5.918765 4.750659 2.182389 3.436322 7.206287 6.133057 0.000000 9.602631 9.733824 10.152351 5.674676 5.243663 7.799735 5.029194 5.010357 6.873694 7.281186 2.168769 3.413513 5.548762 3.911416 1.096084 6.040762 7.570300 2.731631 3.439281 2.174902 9.058753 6.030326 5.005850 0.000000 6.929034 6.807930 8.033316 6.153696 4.967605 7.216651 2.899269 3.711140 4.382069 5.519147 2.181771 2.825830 3.474020 4.195519 3.374330 4.775588 5.275017 1.104477 4.917182 4.583312 6.513561 5.558399 4.917377 3.645199 0.000000 6.376737 6.846833 7.403565 4.656189 3.211602 5.657172 3.393755 2.702092 4.181340 4.505882 2.161517 2.996579 3.129807 4.294534 3.161978 3.540161 4.700332 1.106677 4.870830 4.407759 6.078102 3.985326 5.088375 3.320416 1.782809 0.000000 7.991363 8.313272 9.135068 5.996362 4.564984 7.288791 4.288124 4.353443 5.718404 6.286249 2.169539 3.470397 4.632768 4.642933 2.654142 5.295698 6.397787 1.102778 4.880170 4.060505 7.739123 5.601145 5.602834 2.388701 1.790651 1.783726 0.000000 10.603994 9.754416 9.915196 5.913855 7.434151 8.711531 4.960147 5.634435 7.067423 7.874193 3.964179 3.434397 5.839373 2.176368 3.444530 6.769875 7.932080 5.477960 1.094801 2.184685 9.345686 7.051308 2.514755 4.348045 5.993373 5.944266 5.954436 0.000000 11.007963 10.729004 10.905389 5.999740 6.747601 8.725808 5.750637 5.962416 7.837100 8.321011 3.459094 3.899182 6.469363 3.434003 2.175108 7.042342 8.597990 4.721190 2.178639 1.095532 10.112606 6.995230 4.346891 2.499510 5.505307 5.264668 4.734782 2.520034 0.000000 C12H7Cl6N3S 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 0 430.9314999999999 AuxInfo=1/0/N:18,20,19,15,14,11,12,16,17,13,22,21,4,5,6,1,2,3,10,8,9,7/E:(8,9)(11,12)(13,14,15,16,17,18)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.2,20.2,21.2/rA:29ClClClClClClSN2N2N2C3C3C3C3C3C3C3CC3C3CCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s12;s11;s8s10;s9s10;s11;s14;s15s19;s1s2s3s17;s4s5s6s16;s14;s15;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2231319 0.1158664 0.0896271 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= 15225 NPrTT= 72107 LenC2= 11846 LenP2D= 34220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.45D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 267 267 267 267 267 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3782.33580771686 -3781.25409171846 1.081715998404 -3777.88648792036 3.367603798099 -3779.96167630742 -2.075188387066 -3782.33393215087 -2.372255843447 -3782.56991370578 -0.235981554904 -3782.66889190532 -0.098978199549 -3782.68240779680 -0.013515891472 -3782.68588018368 -0.003472386886 -3782.68670927352 -0.000829089834 -3782.68681444198 -0.000105168466 -3782.68689264376 -0.000078201782 -3782.68692261651 -0.000029972744 -3782.68693286405 -0.000010247544 -3782.68700577605 -0.000072911995 -3782.68700450637 0.000001269673 -3782.68700597949 -0.000001473119 -3782.68700671731 -0.000000737813 -3782.68700684349 -0.000000126186 -3782.68700684806 -0.000000004571 -3782.68700684834 -0.000000000278 -3782.68700684842 -0.000000000078 -3782.68700684839 0.000000000026 -3782.68700685 23 3.771019910371e+03 -1.470741430982e+04 4.278411177358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826482. IVT= 275432 IEndB= 275432 NGot= 4160749568 MDV= 3270244027 LenX= 3270244027 LenY= 3270159486 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= 42195 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902560225. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.19D-14 1.11D-09 XBig12= 5.80D+02 7.56D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.19D-14 1.11D-09 XBig12= 2.52D+02 2.05D+00. 87 vectors produced by pass 2 Test12= 2.19D-14 1.11D-09 XBig12= 2.13D+00 1.37D-01. 87 vectors produced by pass 3 Test12= 2.19D-14 1.11D-09 XBig12= 4.27D-03 4.90D-03. 81 vectors produced by pass 4 Test12= 2.19D-14 1.11D-09 XBig12= 3.63D-06 1.40D-04. 32 vectors produced by pass 5 Test12= 2.19D-14 1.11D-09 XBig12= 9.11D-10 3.39D-06. 3 vectors produced by pass 6 Test12= 2.19D-14 1.11D-09 XBig12= 2.92D-13 6.36D-08. 2 vectors produced by pass 7 Test12= 2.19D-14 1.11D-09 XBig12= 3.82D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 466 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.424 6.183 205.927 8.843 9.048 186.275 525.275 21.902 425.405 19.013 26.523 386.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2427.200S 2017-04-30T23:26:37.000+02:00 -100.73622 -100.73546 -100.73503 -100.73378 -100.73336 -100.73329 -88.13822 -14.06589 -14.06282 -14.06262 -10.09886 -10.09717 -10.04888 -10.04825 -10.04787 -9.95862 -9.94235 -9.93069 -9.92587 -9.92465 -9.92271 -9.90359 -9.21469 -9.21413 -9.21359 -9.21247 -9.21188 -9.21181 -7.73950 -7.04143 -7.04121 -7.04055 -7.03952 -7.03879 -7.03869 -7.02644 -7.02619 -7.02574 -7.02532 -7.02516 -7.02477 -7.02407 -7.02362 -7.02355 -7.02354 -7.02315 -7.02311 -5.76258 -5.75658 -5.74988 -1.00566 -0.90482 -0.89471 -0.86271 -0.85709 -0.80832 -0.77719 -0.77555 -0.77517 -0.77361 -0.75412 -0.71829 -0.70006 -0.69362 -0.66181 -0.63523 -0.59738 -0.56686 -0.56427 -0.55912 -0.54045 -0.49469 -0.47481 -0.47067 -0.45560 -0.44788 -0.44117 -0.43593 -0.42642 -0.42470 -0.42275 -0.40743 -0.38859 -0.38368 -0.36643 -0.35829 -0.35537 -0.34919 -0.34580 -0.33143 -0.32422 -0.31581 -0.31329 -0.31215 -0.31102 -0.31046 -0.30477 -0.30029 -0.29362 -0.28853 -0.28815 -0.28608 -0.27622 -0.27390 -0.25980 -0.25470 -0.25275 -0.24215 -0.23624 -0.14695 -0.13092 -0.10208 -0.09932 -0.06953 -0.05951 -0.05693 -0.05430 -0.05046 -0.02409 -0.01231 0.01085 0.03160 0.07724 0.09044 0.10161 0.10766 0.11912 0.12080 0.12526 0.12985 0.13628 0.14835 0.15464 0.16405 0.16895 0.17360 0.19527 0.20676 0.22835 0.23044 0.23889 0.24861 0.26138 0.26805 0.26881 0.27141 0.27674 0.28598 0.29959 0.31001 0.31747 0.32484 0.33124 0.33410 0.33907 0.34232 0.34923 0.35575 0.35874 0.36271 0.36791 0.38402 0.38687 0.39947 0.40266 0.40405 0.41602 0.41935 0.42677 0.43316 0.43953 0.44496 0.45953 0.47704 0.49047 0.50127 0.50429 0.51334 0.52875 0.53284 0.55058 0.55833 0.56706 0.57460 0.58664 0.58755 0.59598 0.59939 0.60844 0.61678 0.62648 0.63369 0.64953 0.65661 0.67007 0.67373 0.67970 0.68744 0.69312 0.70181 0.70539 0.71690 0.73430 0.73933 0.74577 0.75558 0.76984 0.77493 0.77900 0.80008 0.80998 0.82843 0.84471 0.84931 0.88321 0.90981 0.92323 0.92984 0.94274 0.95770 0.96871 0.97484 0.99084 1.00932 1.02566 1.03693 1.07017 1.08360 1.09780 1.10452 1.11367 1.15055 1.16560 1.19595 1.26554 1.29136 1.30633 1.41847 1.43876 1.45255 5.10771 5.13332 5.20075 5.83808 5.84115 5.84370 5.84457 5.86217 5.86741 5.87209 5.87379 5.87759 5.88087 5.88468 5.88842 5.88862 5.89031 5.89318 5.89508 5.89989 5.90238 7.50011 8.57297 8.64090 8.66567 8.69107 8.72357 8.74248 22.28306 22.36154 22.38823 22.40192 22.49176 22.51178 22.51669 22.55173 22.62193 22.64610 22.65359 22.76457 31.42279 31.49492 31.51051 191.77283 217.44450 217.52633 217.54271 217.56945 217.60969 217.62939 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 Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C C C H H H H H H H 0.119999 0.151522 0.123748 0.130290 0.100580 0.159610 0.341687 0.135174 0.073311 0.072342 0.490193 -0.324754 -0.371104 -0.218327 -0.382999 0.284217 0.243896 -0.819448 -0.229150 -0.215193 -0.783171 -0.784909 0.258126 0.238124 0.240770 0.263710 0.230226 0.237830 0.233699 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 Cl Cl Cl Cl Cl Cl S N N N C C C C C C C C C C C C 0.119999 0.151522 0.123748 0.130290 0.100580 0.159610 0.341687 0.135174 0.073311 0.072342 0.490193 -0.324754 -0.371104 0.039799 -0.144875 0.284217 0.243896 -0.084742 0.008680 0.018506 -0.783171 -0.784909 0.00000 -1.58968024e+00 -2.66460307e-01 3.03046265e-02 3.02423541e+02 6.18293897e+00 2.05927336e+02 8.84312937e+00 9.04764627e+00 1.86275404e+02 -0.0025 -0.0016 0.0016 2.0738 4.9667 7.0863 10.7209 12.1945 23.3395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2792 12.1724 23.2605 31.9685 51.1782 68.3373 80.5976 96.4129 101.3060 132.3614 145.5543 153.5254 157.6286 170.8428 210.0440 216.2167 221.6574 247.4714 251.7229 252.4748 278.5454 286.6133 303.0797 317.3894 357.7611 375.2823 391.9378 419.2737 440.5059 450.1875 488.0410 531.9728 545.2509 604.8119 617.3658 652.4453 660.9025 699.1690 710.2508 715.2382 760.2942 762.8726 772.4654 779.5125 796.5884 842.3652 872.9495 899.4246 909.3353 953.5017 986.1145 989.5612 994.2418 1019.4940 1044.8182 1047.9331 1131.3117 1172.9148 1175.9692 1213.5581 1219.0911 1275.8405 1279.3972 1330.8236 1369.8233 1397.3042 1421.9054 1424.1853 1454.3593 1463.5369 1467.4676 1479.0995 1577.7740 1603.9412 2981.3555 3063.5513 3093.3972 3129.1517 3142.3507 3153.8637 3170.9922 29.3571 24.9157 7.1303 6.2243 4.8527 14.6783 24.9595 17.9026 9.6197 1.0806 10.6036 3.8055 26.4497 32.9970 12.9602 12.5671 20.1867 5.8841 8.9294 6.8004 24.1423 16.6543 22.1811 15.5101 5.6191 23.6518 13.4781 4.5880 6.3430 5.3937 5.0884 5.4905 5.5930 13.4363 13.0118 10.9769 7.2803 11.5014 9.5264 3.6488 3.2636 1.7871 12.0560 10.9531 4.8009 12.6275 1.2905 13.9601 12.7273 1.3706 1.6676 9.6859 1.3382 5.1256 2.1777 1.5650 1.5149 12.4868 1.0590 10.2013 2.4554 12.1629 1.4611 11.9828 7.9363 1.2298 2.1020 10.7786 6.5380 1.5728 1.5243 1.1508 5.8009 6.7447 1.0377 1.0959 1.0996 1.0866 1.0892 1.0947 1.1009 0.0018 0.0022 0.0023 0.0037 0.0075 0.0404 0.0955 0.0980 0.0582 0.0112 0.1324 0.0528 0.3872 0.5674 0.3369 0.3461 0.5844 0.2123 0.3334 0.2554 1.1036 0.8061 1.2005 0.9206 0.4237 1.9626 1.2199 0.4752 0.7252 0.6441 0.7141 0.9155 0.9797 2.8958 2.9219 2.7531 1.8736 3.3126 2.8314 1.0998 1.1115 0.6128 4.2385 3.9213 1.7949 5.2792 0.5794 6.6538 6.2006 0.7342 0.9554 5.5883 0.7794 3.1388 1.4006 1.0126 1.1424 10.1212 0.8629 8.8517 2.1500 11.6648 1.4091 12.5040 8.7740 1.4147 2.5040 12.8809 8.1477 1.9848 1.9341 1.4834 8.5082 10.2232 5.4342 6.0599 6.1992 6.2685 6.3369 6.4154 6.5224 0.1187 0.0009 0.0856 0.2024 0.4280 0.1431 0.0122 0.0610 0.3352 0.8152 0.3837 0.7001 0.3408 0.2842 0.3708 0.4606 0.2571 0.1495 2.3117 2.1064 0.1638 0.4971 0.8084 1.9209 1.0184 0.1808 0.5559 4.8613 2.2800 1.8890 8.6237 8.3156 5.2551 9.3454 97.2822 66.5116 42.2405 190.4005 158.5247 25.1675 136.8252 17.4098 0.7150 45.8556 0.8014 5.1899 0.3383 13.3496 3.3662 0.5700 1.1214 48.2020 0.0789 42.7572 2.8015 9.2311 5.9559 4.3862 2.2734 315.3074 2.9463 6.9527 3.0426 22.5018 2.9181 15.0310 14.3421 244.1211 553.5383 19.5017 20.6995 14.4380 0.1025 2.0818 13.7275 10.5741 17.2720 3.1528 6.5722 18.4678 21.7926 17 17 17 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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