Gaussian 09 GINC-KIMIK2069 CBGUSER 000211506 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.98436099999986 0 1 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14154.inp" -scrdir="/scratch/" chk=000211506.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211506 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 1 2 3 3 3 3 4 5 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 4 5 6 7 13 15 16 9 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 34 35 17 36 1.7008 1.696 1.6141 1.6423 1.6865 1.4666 1.4671 1.4492 1.3785 1.5346 1.5344 1.1075 1.1069 1.5322 1.1065 1.1129 1.5351 1.108 1.1065 1.5243 1.1089 1.1125 1.5271 1.1074 1.1078 1.1099 1.1055 1.0957 1.0956 1.0963 1.1006 1.0982 1.0985 1.3436 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 3 3 3 9 9 9 10 10 18 8 8 8 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 4 4 4 11 11 28 12 12 12 30 30 31 5 5 5 33 33 34 6 6 17 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 13 15 16 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 2 16 16 101.1994 105.0855 116.6928 98.5453 120.0201 112.7846 118.7642 114.7759 115.6653 111.3537 109.8523 110.0206 109.6898 109.8786 105.9003 111.1778 109.8855 109.6857 110.3109 110.0284 105.6038 111.4966 109.8053 110.0891 109.7327 109.8239 105.7318 113.2713 109.9538 109.9469 109.2339 108.9819 105.1277 111.662 109.9282 109.831 109.7247 109.6605 105.8696 108.2677 100.7801 111.9835 111.9994 113.8356 109.2402 111.6475 111.2014 111.5509 107.458 107.3609 107.3935 102.5115 109.8952 111.8886 110.0218 109.9698 112.1382 115.3089 119.2396 125.4489 114.6884 122.0131 123.2972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 6 6 36 36 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 4 4 4 5 5 5 6 6 6 13 13 13 15 15 15 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 13 13 13 15 15 15 16 16 16 11 28 29 33 34 35 17 36 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 30 31 32 1 2 1 2 39.6146 -62.5224 171.7127 172.8333 -79.8268 42.7965 -122.5333 133.349 5.6252 103.4031 -138.9246 -22.9091 -169.2149 73.8312 -51.4292 -166.164 14.3861 -178.6774 58.9113 -56.7597 -56.9566 -179.368 64.961 59.2474 -63.164 -178.8349 -178.3553 59.8066 -56.2054 59.8296 -62.0085 -178.0205 -56.198 -178.036 65.952 -174.4737 -51.9504 63.3345 -52.3087 70.2147 -174.5005 63.8081 -173.6685 -58.3837 -179.4947 58.4812 -57.6195 -57.6147 -179.6387 64.2605 58.2026 -63.8215 -179.9222 -101.7277 148.0419 23.4979 135.3501 25.1197 -99.4242 21.0003 -89.2301 146.2259 -60.1411 179.8485 59.9852 62.0001 -58.0104 -177.8737 177.8855 57.875 -61.9883 -177.933 1.6182 1.4777 -178.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 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 36 36 36 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= 11628 NPrTT= 55689 LenC2= 9967 LenP2D= 29918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.91D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 82 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00160 0.00195 0.00215 0.00253 0.00300 0.00306 0.00380 0.00473 0.00551 0.00732 0.01295 0.02611 0.02814 0.03364 0.03439 0.03517 0.03524 0.03556 0.03919 0.04729 0.04761 0.04782 0.04808 0.04844 0.05474 0.05552 0.05589 0.06452 0.08157 0.08294 0.08384 0.08414 0.08886 0.09992 0.10612 0.11138 0.11280 0.11676 0.11976 0.12120 0.12270 0.12384 0.12682 0.13136 0.13339 0.13762 0.14941 0.15661 0.15777 0.15962 0.15987 0.16116 0.16508 0.16744 0.17556 0.18268 0.19089 0.21388 0.21563 0.21850 0.22350 0.23397 0.23515 0.23939 0.24942 0.25872 0.28306 0.28629 0.29302 0.29770 0.30336 0.30638 0.31093 0.32206 0.32360 0.32584 0.32737 0.32821 0.32879 0.32894 0.32914 0.32960 0.32999 0.33144 0.33362 0.33667 0.33855 0.33899 0.34090 0.34157 0.34272 0.34345 0.34569 0.35765 0.36487 0.39022 0.41050 0.42522 0.49784 0.57268 0.64850 RFO step: Lambda=-2.85305101D-08. 1 2 0.00117521 0.00000085 0.00000066 0.00000000 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 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.40308 3.39308 3.20559 3.23791 3.36880 2.98808 2.85433 2.80733 2.65007 2.91907 2.92010 2.09807 2.09911 2.91819 2.09819 2.09165 2.92119 2.09755 2.09789 2.88532 2.09842 2.09234 2.91782 2.09654 2.09626 2.08561 2.09126 2.09097 2.08935 2.09088 2.07737 2.08573 2.08619 2.55737 2.07256 1.77879 1.83321 2.02405 1.71123 2.09701 1.97639 2.10332 2.07425 2.07747 1.97526 1.90653 1.91111 1.90638 1.90586 1.85483 1.96511 1.90989 1.91247 1.90942 1.90267 1.86138 1.97630 1.90812 1.90898 1.90650 1.90610 1.85384 1.98781 1.91781 1.92321 1.86945 1.89950 1.86113 1.97147 1.90555 1.90469 1.91190 1.91203 1.85451 1.85172 1.87114 1.89791 1.96634 1.95277 1.91976 1.93705 1.94698 1.93683 1.88149 1.87735 1.88134 1.82240 1.92328 1.93004 1.92709 1.92511 1.93318 2.10420 2.05492 2.12359 2.02612 2.11036 2.14653 0.86634 -0.91073 -3.10674 -3.12312 -1.25015 0.89459 -1.72126 2.73441 0.50407 2.83482 -1.34332 0.73164 -3.06469 1.14900 -0.99416 2.57831 -0.59574 3.13077 1.00337 -1.03182 -1.02447 3.13132 1.09613 1.00016 -1.12723 3.12075 3.13099 1.00102 -1.02212 1.00296 -1.12701 3.13303 -1.01865 3.13456 1.11142 -3.12938 -1.03219 1.01362 -1.00173 1.09546 3.14128 1.02764 3.12483 -1.11254 3.13469 1.00293 -1.01719 -1.01762 3.13380 1.11368 1.00300 -1.12875 3.13431 -1.16767 3.07328 0.89957 2.99132 0.94909 -1.22462 0.98545 -1.05678 3.05269 -1.04551 3.13918 1.04101 1.08268 -1.01581 -3.11398 3.11050 1.01200 -1.08616 3.06260 -0.05824 -0.04524 3.11710 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00007 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 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0.00033 0.00028 0.00033 0.00032 -0.00013 -0.00013 -0.00014 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00002 -0.00005 0.00000 -0.00002 0.00004 0.00006 0.00009 0.00001 -0.00008 0.00002 0.00010 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00006 -0.00008 0.00006 0.00005 -0.00010 -0.00010 0.00019 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00003 0.00005 -0.00011 0.00002 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00009 -0.00012 -0.00015 -0.00001 0.00007 0.00011 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00009 0.00006 -0.00011 -0.00005 -0.00005 0.00001 0.00004 0.00005 0.00008 -0.00012 -0.00057 -0.00050 -0.00054 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0.00022 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00002 0.00000 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 0.00005 0.00000 -0.00006 0.00000 0.00001 0.00000 0.00008 -0.00016 -0.00013 0.00000 0.00011 0.00009 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00008 0.00006 -0.00010 -0.00004 -0.00001 0.00001 0.00000 0.00007 0.00009 -0.00016 -0.00051 -0.00035 -0.00044 0.00089 0.00088 0.00091 0.00008 0.00015 0.00009 -0.00033 -0.00037 -0.00043 0.00007 -0.00001 0.00000 0.00058 0.00063 -0.00005 -0.00010 -0.00009 -0.00007 -0.00013 -0.00011 -0.00004 -0.00009 -0.00008 -0.00098 -0.00101 -0.00096 -0.00093 -0.00095 -0.00090 -0.00097 -0.00099 -0.00094 -0.00059 -0.00052 -0.00052 -0.00054 -0.00047 -0.00047 -0.00051 -0.00044 -0.00044 -0.00045 -0.00048 -0.00045 -0.00040 -0.00042 -0.00039 -0.00045 -0.00048 -0.00045 -0.00004 0.00011 -0.00009 -0.00007 0.00008 -0.00012 -0.00007 0.00008 -0.00013 -0.00036 -0.00035 -0.00038 -0.00033 -0.00032 -0.00035 -0.00033 -0.00032 -0.00034 0.00033 0.00009 0.00028 0.00004 3.40314 3.39318 3.20575 3.23793 3.36871 2.98811 2.85448 2.80734 2.65004 2.91913 2.92006 2.09806 2.09910 2.91819 2.09819 2.09166 2.92121 2.09754 2.09791 2.88538 2.09842 2.09233 2.91779 2.09654 2.09625 2.08561 2.09124 2.09098 2.08934 2.09087 2.07737 2.08572 2.08619 2.55736 2.07253 1.77876 1.83325 2.02400 1.71108 2.09711 1.97646 2.10312 2.07422 2.07770 1.97524 1.90649 1.91114 1.90639 1.90585 1.85486 1.96508 1.90992 1.91241 1.90947 1.90268 1.86138 1.97629 1.90817 1.90896 1.90650 1.90613 1.85378 1.98782 1.91780 1.92321 1.86950 1.89944 1.86114 1.97152 1.90555 1.90463 1.91190 1.91204 1.85451 1.85179 1.87098 1.89777 1.96634 1.95288 1.91985 1.93706 1.94698 1.93684 1.88147 1.87733 1.88135 1.82242 1.92326 1.93012 1.92716 1.92501 1.93313 2.10419 2.05493 2.12359 2.02619 2.11045 2.14638 0.86583 -0.91109 -3.10718 -3.12223 -1.24927 0.89549 -1.72118 2.73455 0.50417 2.83449 -1.34370 0.73121 -3.06462 1.14899 -0.99416 2.57889 -0.59511 3.13072 1.00327 -1.03191 -1.02454 3.13120 1.09601 1.00012 -1.12733 3.12068 3.13001 1.00002 -1.02308 1.00203 -1.12796 3.13213 -1.01962 3.13357 1.11048 -3.12997 -1.03271 1.01310 -1.00226 1.09499 3.14080 1.02713 3.12439 -1.11298 3.13424 1.00245 -1.01764 -1.01802 3.13338 1.11329 1.00256 -1.12923 3.13386 -1.16771 3.07339 0.89948 2.99126 0.94917 -1.22474 0.98538 -1.05671 3.05257 -1.04587 3.13883 1.04064 1.08235 -1.01614 -3.11433 3.11017 1.01168 -1.08651 3.06294 -0.05815 -0.04496 3.11715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.004239 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.995038e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 3 4 5 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 4 5 6 7 13 15 16 9 10 18 19 11 20 21 12 22 23 13 24 25 14 26 27 28 29 30 31 32 33 34 35 17 36 1.8008 1.7955 1.6963 1.7134 1.7827 1.5812 1.5104 1.4856 1.4024 1.5447 1.5452 1.1103 1.1108 1.5442 1.1103 1.1069 1.5458 1.11 1.1102 1.5268 1.1104 1.1072 1.544 1.1094 1.1093 1.1037 1.1066 1.1065 1.1056 1.1064 1.0993 1.1037 1.104 1.3533 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 4 5 5 6 3 3 3 9 9 9 10 10 18 8 8 8 11 11 20 8 8 8 12 12 22 9 9 9 13 13 24 10 10 10 14 14 26 4 4 4 11 11 28 12 12 12 30 30 31 5 5 5 33 33 34 6 6 17 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 5 6 7 6 7 7 13 15 16 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 14 26 27 26 27 27 11 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 36 2 16 16 101.9169 105.0353 115.9696 98.0462 120.15 113.239 120.5111 118.846 119.0304 113.1739 109.236 109.4986 109.2273 109.1978 106.2739 112.5925 109.4286 109.5764 109.402 109.0147 106.6494 113.2336 109.3272 109.3765 109.2344 109.2113 106.2172 113.8934 109.8824 110.1919 107.1114 108.8333 106.6349 112.957 109.18 109.1307 109.5441 109.5514 106.2555 106.0956 107.2084 108.7421 112.6631 111.8853 109.9942 110.9846 111.5536 110.9724 107.8012 107.5643 107.7926 104.4158 110.1957 110.583 110.4142 110.3007 110.7629 120.562 117.7382 121.6728 116.0882 120.9147 122.9873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 6 6 36 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 4 4 4 5 5 5 6 6 6 13 13 13 15 15 15 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 13 13 13 15 15 15 16 16 16 11 28 29 33 34 35 17 36 11 20 21 11 20 21 11 20 21 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 4 28 29 4 28 29 4 28 29 30 31 32 30 31 32 30 31 32 1 2 1 49.6375 -52.1811 -178.0033 -178.9417 -71.6284 51.256 -98.621 156.67 28.8813 162.423 -76.9668 41.9198 -175.5936 65.8326 -56.9614 147.7261 -34.1334 179.3797 57.4891 -59.1191 -58.6978 179.4116 62.8034 57.3049 -64.5857 178.8061 179.3926 57.3545 -58.5631 57.4653 -64.5729 179.5095 -58.3646 179.5973 63.6797 -179.3003 -59.1403 58.0762 -57.3947 62.7654 179.9818 58.8796 179.0396 -63.7439 179.6045 57.4636 -58.2808 -58.3056 179.5536 63.8091 57.4679 -64.6729 179.5827 -66.9027 176.0857 51.5414 171.3902 54.3786 -70.1657 56.4623 -60.5493 174.9064 -59.9031 179.8618 59.6458 62.0333 -58.2019 -178.4179 178.2185 57.9834 -62.2326 175.4742 -3.337 -2.5919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 285.98436099999986 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859842 0.000000 5.256805 4.524363 0.000000 6.267504 5.324808 1.614097 0.000000 6.150938 4.839103 1.642272 2.516358 0.000000 3.906306 2.869292 1.686548 2.620446 2.522822 0.000000 5.255062 5.284618 1.466627 2.623566 2.694089 2.628932 0.000000 6.236230 4.296543 5.270480 4.678328 5.686798 4.284327 6.494166 0.000000 5.896277 3.851593 3.904180 3.380135 4.174407 3.108510 5.237390 1.534620 0.000000 6.003888 3.804118 6.073400 5.813736 6.336087 4.785513 7.277571 1.534415 2.534627 0.000000 6.609369 5.008230 3.529040 2.424461 4.003422 3.377478 4.784055 2.530173 1.532241 3.895141 0.000000 6.856916 4.970693 7.485159 7.128378 7.845941 6.181394 8.626542 2.537218 3.900951 1.535148 5.067384 0.000000 6.915587 5.385312 2.652678 1.467095 2.832262 3.159953 3.947132 3.902284 2.552836 5.086094 1.524347 6.404758 0.000000 7.105728 5.206940 8.455195 8.311222 8.704363 7.008471 9.566982 3.897016 5.068235 2.533691 6.389500 1.527137 7.618800 0.000000 6.097473 4.958982 2.606150 3.865495 1.449205 3.160500 3.129245 6.733156 5.272088 7.138693 5.343975 8.661664 4.265875 9.330738 0.000000 2.668460 2.680174 2.599733 3.655855 3.652462 1.378502 2.856516 4.977270 4.103804 5.292587 4.450152 6.531742 4.418921 7.227599 3.942201 0.000000 1.700810 1.695969 3.817333 4.801633 4.596026 2.299775 4.167449 4.961503 4.369135 4.888062 5.098380 6.012059 5.316830 6.462936 4.708076 1.343561 0.000000 5.942897 4.489893 5.346809 4.711127 6.062138 4.362689 6.402453 1.107490 2.176220 2.173955 2.752447 2.780625 4.208667 4.194469 7.132682 4.831433 4.847371 0.000000 7.339545 5.356373 5.974977 5.153534 6.285977 5.191604 7.244981 1.106867 2.177909 2.175912 2.773080 2.754413 4.166913 4.183546 7.421737 5.990398 6.050436 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22403 0.97440 1.01012 1.09422 0.91061 1.80315 1.79566 1.78997 0.22699 0.22739 0.22778 0.93205 0.83938 0.76739 0.93900 0.77469 0.63564 0.74383 1.22402 0.97454 1.00979 1.09680 0.90591 1.79543 1.80173 1.79147 0.22746 0.22678 0.22758 0.83558 0.91745 0.78728 0.78015 0.89523 0.66147 0.74219 1.22739 0.95286 1.02732 1.03706 0.10436 1.83271 1.83042 1.83308 0.16463 0.16502 0.16436 0.59485 0.57649 0.60106 0.22441 0.28497 0.17765 1.13230 0.85943 0.93255 0.94360 1.18372 1.12053 1.15677 0.40731 0.35468 0.39592 1.13230 0.85946 0.93038 0.94441 1.22074 1.14399 1.09322 0.43779 0.37745 0.37595 1.13228 0.85942 0.93125 0.94474 1.18684 1.14084 1.13717 0.45887 0.37293 0.34660 1.13252 0.85912 0.95698 0.99982 1.10479 1.19835 1.10166 0.39331 0.46401 0.38817 1.17429 0.81421 0.72400 0.61220 0.87265 0.88113 0.90848 0.07567 0.11974 0.18816 1.17426 0.81417 0.72161 0.63119 0.87954 0.88164 0.90967 0.07695 0.11080 0.20218 1.17429 0.81420 0.72454 0.61035 0.87193 0.87973 0.90996 0.06744 0.11750 0.18959 1.17427 0.81420 0.72529 0.61160 0.86193 0.89595 0.91624 0.03739 0.13175 0.21154 1.17429 0.81427 0.72497 0.59826 0.87056 0.87797 0.91169 0.09504 0.09969 0.19206 1.17443 0.81407 0.74867 0.64816 0.82386 0.97692 0.78008 0.05650 0.21334 0.09709 1.17423 0.81433 0.72647 0.67272 0.91547 0.88347 0.91974 0.21752 0.15482 0.23102 1.17433 0.81434 0.74968 0.67495 0.87776 0.78650 0.98270 0.13545 0.09392 0.20453 1.17436 0.81434 0.76544 0.33881 0.91553 0.84966 0.81131 0.12547 -0.01491 0.09336 1.17421 0.81417 0.74716 0.69272 0.92076 0.91985 0.80722 0.19905 0.16902 0.03284 0.51464 0.29162 0.51559 0.29997 0.51588 0.29007 0.50785 0.23237 0.51355 0.28726 0.51524 0.29670 0.51244 0.28172 0.50692 0.25956 0.51526 0.29061 0.51497 0.28802 0.51379 0.25593 0.51019 0.23862 0.51531 0.27255 0.51581 0.26661 0.51488 0.27003 0.51147 0.24251 0.51349 0.24167 0.51148 0.23674 0.49941 0.18901 0.3549 0.2717 -2.7194 2.7559 -127.7014 -126.9278 -124.1571 -10.0067 8.8035 2.8461 -1.4393 -0.6657 2.1050 -10.0067 8.8035 2.8461 -48.8848 -26.2911 -161.0400 -5.0752 22.6964 -92.3492 -11.7271 -1.3526 -71.0383 -6.8659 -5398.7449 -2486.3361 -1474.5505 -449.8681 366.6576 -351.5621 -443.8643 209.3367 -478.6206 -1359.6907 -1159.0373 -668.8886 -135.4045 85.3705 -132.7152 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 0 0 0 0 0 285.98436099999986 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051366 0.000000 5.452319 4.683509 0.000000 6.030131 4.865663 1.696324 0.000000 6.675344 5.397072 1.713428 2.648340 0.000000 4.063771 3.059561 1.782690 2.761239 2.639869 0.000000 5.600591 5.664712 1.581224 2.779728 2.856168 2.811172 0.000000 7.196961 5.877336 5.913612 4.406419 6.882246 6.041947 6.723677 0.000000 6.128674 4.667622 4.442571 3.017013 5.415116 4.515565 5.378566 1.544706 0.000000 6.867948 6.001176 6.733309 5.420848 7.910377 6.630129 7.367309 1.545250 2.579256 0.000000 6.999510 5.198495 4.023365 2.427237 4.574599 4.442234 5.170812 2.569747 1.544237 3.955000 0.000000 8.250360 7.449704 8.197531 6.806794 9.341754 8.169339 8.782920 2.581077 3.962598 1.545826 5.150810 0.000000 6.468815 4.594608 2.785796 1.510447 3.100606 3.235643 4.167673 3.944669 2.574089 5.152984 1.526848 6.493184 0.000000 8.364865 7.967244 9.173049 7.931002 10.441983 8.985308 9.633739 3.959755 5.155209 2.575960 6.494064 1.544044 7.728878 0.000000 7.011919 5.963651 2.756608 4.061729 1.485575 3.246812 3.425229 8.296920 6.798312 9.250946 6.027671 10.717154 4.527719 11.753059 0.000000 2.752921 2.775130 2.751532 3.635731 3.938101 1.402357 3.166209 6.262500 4.846484 6.528000 5.187196 8.062121 4.257486 8.656775 4.381020 0.000000 1.800833 1.795542 3.948974 4.509883 5.032548 2.393324 4.483186 6.222281 4.932601 6.261537 5.533587 7.763450 4.815806 8.203139 5.488407 1.353303 0.000000 7.921015 6.773920 6.104667 4.509440 7.068602 6.531158 6.773927 1.110251 2.179180 2.179544 2.801309 2.805134 4.232436 4.247501 8.523298 6.809142 6.942530 0.000000 7.863908 6.186548 6.536121 4.999606 7.296066 6.585944 7.510134 1.110800 2.182990 2.179570 2.794644 2.811939 4.222487 4.247740 8.711698 6.925502 6.807747 1.776999 0.000000 5.486849 3.742126 4.581715 3.429152 5.504510 4.217551 5.636561 2.181725 1.110317 2.806534 2.180969 4.253561 2.806871 5.271837 6.780362 4.457068 4.286389 3.096444 2.544023 0.000000 5.596613 4.668439 3.943498 2.658725 5.193818 4.141731 4.615442 2.181054 1.106854 2.820237 2.173379 4.256898 2.810841 5.285447 6.533423 4.293158 4.520874 2.528187 3.097554 1.778246 0.000000 6.374922 5.983514 6.415681 5.233998 7.763825 6.374706 6.831107 2.180633 2.803892 1.109973 4.246250 2.179936 5.278909 2.805864 9.059931 6.116492 5.924954 2.538405 3.095763 3.120278 2.589714 0.000000 6.318481 5.324080 6.837666 5.670065 7.980950 6.443328 7.571588 2.181407 2.814207 1.110154 4.246900 2.179771 5.278639 2.798986 9.247654 6.259378 5.781159 3.096153 2.533003 2.584363 3.156408 1.775602 0.000000 7.666689 5.523730 4.882053 3.382533 5.163679 5.140181 6.151700 2.814860 2.187257 4.252583 1.110436 5.284121 2.135896 6.683985 6.572008 5.954054 6.166004 3.148553 2.581423 2.536474 3.095253 4.789247 4.440574 0.000000 7.753576 6.197446 4.302494 2.613004 4.845357 5.090788 5.244274 2.809998 2.188822 4.257389 1.107220 5.279693 2.156080 6.688241 6.330798 5.843389 6.340734 2.584921 3.122765 3.101837 2.538375 4.458893 4.793450 1.778466 0.000000 8.844256 7.701903 8.655202 7.201268 9.648184 8.580402 9.395952 2.804208 4.249494 2.178833 5.261826 1.109439 6.662460 2.181983 11.039693 8.589606 8.244657 3.119294 2.577619 4.451210 4.788722 3.093976 2.536846 5.159038 5.445047 0.000000 8.879004 8.169225 8.328259 6.867284 9.473242 8.529391 8.811625 2.809776 4.246533 2.178083 5.267989 1.109291 6.667889 2.181967 10.886101 8.484300 8.342930 2.576567 3.140129 4.783964 4.437895 2.530399 3.093344 5.469731 5.161468 1.774930 0.000000 7.377256 5.380502 3.135696 2.117989 2.856749 3.801338 4.542175 4.766335 3.541710 6.091872 2.201798 7.346121 1.103657 8.656552 4.248686 5.006486 5.660277 4.936731 4.899194 3.809415 3.842137 6.278018 6.255093 2.469322 2.533738 7.428950 7.454737 0.000000 5.774476 3.599624 2.897027 2.140155 3.187805 2.694450 4.387169 4.248290 2.796923 5.267572 2.194443 6.683507 1.106645 7.805493 4.435424 3.697829 4.059499 4.779344 4.461326 2.575155 3.090302 5.427466 5.159360 2.564442 3.093803 6.820165 7.028780 1.810510 0.000000 7.964413 7.513484 9.293094 8.144193 10.537143 8.893023 9.834316 4.281354 5.315595 2.843691 6.711085 2.198198 7.851680 1.106495 11.793000 8.501913 7.888156 4.811003 4.465766 5.197882 5.513891 3.171402 2.613523 6.836491 7.074282 2.547570 3.108379 8.808688 7.772798 0.000000 9.448966 9.036590 10.191022 8.892149 11.432607 10.058496 10.642413 4.779570 6.095521 3.539707 7.347796 2.204726 8.655951 1.105636 12.770518 9.755349 9.307328 4.934018 4.937976 6.264257 6.272033 3.821067 3.817162 7.464361 7.463207 2.531060 2.529724 9.537401 8.780307 1.787393 0.000000 8.000061 7.991869 8.985264 7.846680 10.374136 8.840952 9.271876 4.283876 5.311461 2.841474 6.714528 2.198005 7.854552 1.106444 11.646239 8.392040 7.988474 4.475464 4.813687 5.485169 5.208193 2.618565 3.157452 7.074125 6.855966 3.108324 2.548699 8.828998 7.955564 1.785347 1.787254 0.000000 7.991526 6.678638 3.641335 4.690715 2.056338 4.160448 4.401256 8.829007 7.368483 9.894142 6.418536 11.323480 4.925638 12.437493 1.099298 5.378255 6.410485 9.030680 9.139117 7.367215 7.225681 9.791858 9.901547 6.824260 6.684807 11.564758 11.475107 4.412526 4.880943 12.484674 13.429160 12.399072 0.000000 6.358714 5.316759 3.050608 4.449986 2.134770 2.896573 3.773039 8.460369 6.924488 9.298278 6.318358 10.805637 4.808769 11.754005 1.103719 3.908895 4.880307 8.816941 8.861610 6.733904 6.675728 9.113090 9.167643 6.828086 6.784430 11.122385 11.079550 4.683071 4.461035 11.694247 12.801919 11.650867 1.809164 0.000000 7.243276 6.629301 2.986825 4.437226 2.139816 3.732706 3.110142 8.803050 7.327090 9.704138 6.626557 11.162564 5.191872 12.158506 1.103963 4.654469 5.881421 8.943032 9.319207 7.399089 6.917193 9.401047 9.769731 7.285533 6.809203 11.571761 11.265119 4.974487 5.216282 12.253949 13.176168 11.960784 1.808118 1.816817 0.000000 2.919660 3.794666 2.929821 4.000800 4.263443 2.145033 2.752818 6.807309 5.449301 7.003117 5.817925 8.503549 4.921811 9.031867 4.575329 1.096749 2.143113 7.235444 7.580852 5.213787 4.717144 6.438885 6.837777 6.692313 6.323896 9.136212 8.839457 5.642970 4.543990 8.950195 10.121664 8.642356 5.648564 4.196401 4.585290 0.000000 0.3097828 0.1692428 0.1254127 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 55689 LenC2= 9473 LenP2D= 28046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.08D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1952.90425842453 -1952.87785222348 0.026406201046 -1953.30236592954 -0.424513706058 -1953.39605669311 -0.093690763569 -1953.48476803931 -0.088711346203 -1953.49140422342 -0.006636184110 -1953.49361691655 -0.002212693127 -1953.49387262805 -0.000255711503 -1953.49388345720 -0.000010829149 -1953.49374630613 0.000137151069 -1953.49374579990 0.000000506236 -1953.49374694596 -0.000001146065 -1953.49374713323 -0.000000187272 -1953.49374719030 -0.000000057070 -1953.49374719322 -0.000000002913 -1953.49374719348 -0.000000000265 -1953.49374719340 0.000000000078 -1953.49374719346 -0.000000000060 -1953.49374719 18 1.948190531257e+03 -8.125335090681e+03 2.468584262718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39636713e-01 1.06910102e-01 -1.06990520e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001379484 0.029726364 0.046854842 0.029469970 0.013085924 -0.043834735 0.055196757 -0.010168841 -0.054894900 0.003607672 -0.025625842 0.004347751 -0.007841747 -0.003998697 -0.025376267 0.009896573 0.005908509 -0.002902625 -0.093939138 0.006331360 0.091283330 -0.003423287 0.003853682 -0.002477500 0.000806974 0.002889662 0.005661748 0.003424792 -0.002861544 0.003539598 0.005765467 -0.003108555 -0.001633089 0.000568747 0.000822938 -0.000111174 0.008812985 -0.028503726 -0.007423258 0.005617907 0.001744621 0.001327769 -0.007907381 0.008249060 -0.022263946 0.008081097 0.012184270 0.009128779 -0.022622511 -0.023563708 0.009636528 -0.000420196 0.000447367 0.001736138 0.001279799 -0.001246199 -0.001918146 0.001168373 -0.001279771 -0.002815328 0.003831625 -0.005903774 -0.003238780 0.000564816 -0.000626767 0.000913262 0.000522774 -0.000659531 -0.002498724 0.000733782 0.000945005 -0.001955990 -0.001826040 -0.000185524 -0.003719988 -0.000207359 -0.000998011 -0.001239572 -0.000991206 -0.000149305 0.001032543 0.004313160 0.003998444 -0.003720030 0.000065462 -0.000182606 0.002518665 -0.000943209 0.000979375 -0.006829062 0.006995539 0.000926152 0.001422517 -0.003611517 0.004110871 0.003716305 -0.003432914 0.005859017 0.000523300 -0.000319840 0.004828859 0.001590144 -0.002115745 0.000869431 0.002983466 0.000257304 0.001301489 0.000636431 0.093939138 0.017892750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1953.54323506111 -1953.54327042988 -0.000035368773 -1953.54327033761 0.000000092273 -1953.54327049581 -0.000000158202 -1953.54327051035 -0.000000014538 -1953.54327051537 -0.000000005021 -1953.54327051588 -0.000000000513 -1953.54327051585 0.000000000035 -1953.54327051592 -0.000000000073 -1953.54327052 9 1.946506467457e+03 -7.884617269466e+03 2.349517564911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731951 -100.731334 -76.539466 -18.828969 -18.818940 -18.814752 -18.773555 -10.016571 -9.992235 -9.969674 -9.967786 -9.906021 -9.890489 -9.887997 -9.886219 -9.884349 -9.877075 -9.210642 -9.209958 -7.037147 -7.036343 -7.022283 -7.022010 -7.021702 -7.021369 -6.508523 -4.725030 -4.724668 -4.724291 -1.012246 -0.970530 -0.952223 -0.906618 -0.841354 -0.775549 -0.735483 -0.709868 -0.695752 -0.669494 -0.659457 -0.613135 -0.576593 -0.555234 -0.524823 -0.518174 -0.510278 -0.500143 -0.482960 -0.454141 -0.431466 -0.426947 -0.421329 -0.418830 -0.414837 -0.400998 -0.391432 -0.385970 -0.384562 -0.368059 -0.353354 -0.347400 -0.344554 -0.329281 -0.323718 -0.321138 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0.50020 0.86223 1.19378 0.70785 0.01387 0.07940 0.11932 -0.00371 0.07793 0.00511 -0.09062 0.11125 -0.05215 -0.00751 -0.22546 0.36372 -0.17825 0.00611 0.01547 0.01511 0.00918 -0.03277 0.00614 0.00870 0.00641 -0.00099 0.05405 -0.10417 -0.02462 -0.05658 0.00116 -0.04413 0.07749 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74386 1.22399 0.97478 1.01052 1.09688 0.91808 1.80239 1.78702 1.79752 0.22747 0.22842 0.22752 0.91762 0.72470 0.85888 0.94610 0.64668 0.83237 0.74385 1.22399 0.97476 1.01048 1.09719 0.91568 1.80056 1.80317 1.78320 0.22763 0.22705 0.22878 0.89411 0.93129 0.67522 0.91517 0.94378 0.57010 0.74229 1.22725 0.95491 1.02582 1.05274 0.22268 1.82911 1.82741 1.83130 0.16550 0.16610 0.16434 0.54968 0.52793 0.58362 0.28572 0.30539 0.12471 1.13247 0.85931 0.94092 0.97089 1.07409 1.24402 1.07273 0.39245 0.47590 0.34828 1.13244 0.85937 0.94062 0.95284 0.99170 1.21232 1.19420 0.25959 0.49017 0.47701 1.13242 0.85935 0.94226 0.93809 1.26302 0.97630 1.16807 0.50343 0.26982 0.44283 1.13276 0.85898 0.97138 1.01053 1.17568 1.18708 0.94081 0.48531 0.49237 0.33321 1.17431 0.81423 0.72398 0.61919 0.86037 0.88314 0.90874 0.05884 0.14126 0.17419 1.17429 0.81425 0.72396 0.61802 0.86366 0.87319 0.92160 0.06084 0.11946 0.19463 1.17432 0.81424 0.72482 0.61315 0.86217 0.87831 0.90990 0.05292 0.13577 0.18800 1.17428 0.81419 0.72560 0.62095 0.84523 0.90238 0.91855 0.03158 0.15994 0.20078 1.17431 0.81428 0.72464 0.60651 0.85789 0.88069 0.91023 0.07594 0.12869 0.18160 1.17449 0.81407 0.75024 0.64670 0.90603 0.97718 0.67470 0.09182 0.18898 0.04998 1.17426 0.81436 0.72495 0.68446 0.90235 0.88589 0.91068 0.20185 0.17408 0.22235 1.17439 0.81438 0.75145 0.67947 0.67146 0.96572 0.98429 0.05293 0.19136 0.19457 1.17442 0.81436 0.76728 0.34956 0.85326 0.78044 0.91979 0.14076 -0.03594 0.11876 1.17449 0.81418 0.74377 0.71254 0.90628 0.84281 0.77019 0.23173 0.09994 0.05405 0.51326 0.29571 0.51351 0.30453 0.51272 0.29868 0.51185 0.26337 0.51316 0.29510 0.51331 0.29818 0.50938 0.28716 0.51041 0.26512 0.51418 0.29252 0.51411 0.29058 0.51443 0.24178 0.51176 0.25618 0.51088 0.27905 0.51139 0.27359 0.51082 0.27802 0.51070 0.24078 0.51053 0.24167 0.51023 0.24294 0.50095 0.20906 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 32 33 34 35 36 Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.035194 0.033979 1.413513 -0.511062 -0.510246 -0.495585 -0.588116 -0.358256 -0.363883 -0.353590 -0.393482 -0.354793 -0.274201 -0.695227 -0.479993 0.117302 -0.349969 0.191027 0.181960 0.188596 0.224781 0.191737 0.188509 0.203463 0.224478 0.193303 0.195308 0.243795 0.232061 0.210072 0.215028 0.211154 0.248524 0.247797 0.246831 0.289992 0.00000 -3.63035390e-01 -4.78712699e-01 -1.09781204e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9227 -1.2168 -2.7904 3.1809 -108.5931 -128.9288 -130.0154 -0.1102 5.5958 7.5536 13.9193 -6.4163 -7.5030 -0.1102 5.5958 7.5536 -80.6461 -142.5306 -14.9821 14.9476 -61.9213 -21.8966 33.9232 -36.4714 3.2082 -15.1977 -6806.0294 -3397.6506 -850.8397 236.7002 94.0768 139.5834 -10.4791 54.2563 -21.8222 -1800.0998 -1425.1690 -681.2952 12.2959 -3.9476 24.8661 0 -1953.5432705 4.224E-9 1.311E-5 10.3486836,-4.7703979,-5.5782857,-0.0819242,4.160349,5.6159243 C01[X(C10H19Cl2O4P1)] -0.3630354 -0.4787127 -1.097812 @ 0.000012121 0.000013856 0.000015680 0.000004867 -0.000012341 -0.000028940 -0.000029182 0.000021456 -0.000041347 -0.000001046 -0.000003269 0.000034856 0.000022913 -0.000005239 -0.000008780 -0.000006912 -0.000025457 0.000010067 0.000001832 -0.000000932 0.000031330 0.000027921 -0.000012034 -0.000003660 -0.000022362 -0.000000581 -0.000005579 -0.000004974 -0.000021653 0.000004429 0.000023747 -0.000014811 -0.000002547 0.000007982 0.000007150 0.000005860 0.000012903 0.000007331 -0.000054597 -0.000000674 -0.000020205 -0.000000816 -0.000000088 0.000018723 -0.000010320 0.000012003 0.000010015 -0.000007243 -0.000016788 0.000013355 0.000032268 -0.000000581 0.000001600 -0.000002655 -0.000001601 0.000004531 -0.000001067 -0.000000968 0.000001519 0.000003718 0.000000883 0.000003865 0.000001142 -0.000002117 0.000004723 -0.000002880 -0.000005526 0.000003550 -0.000000428 0.000005062 0.000002408 0.000000130 -0.000007788 0.000006862 -0.000004131 0.000000574 -0.000004852 -0.000000967 -0.000002575 -0.000001761 0.000002003 -0.000008597 -0.000003040 0.000014752 -0.000009608 0.000004222 0.000018318 0.000001668 -0.000001149 0.000000339 -0.000001615 -0.000004628 -0.000000136 0.000001046 -0.000000999 -0.000000866 -0.000003759 0.000001679 0.000008847 0.000001608 0.000003950 0.000006527 -0.000009393 0.000004791 -0.000003188 -0.000000974 -0.000002637 -0.000010118 285.98436099999986 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000211506 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H19Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.98436099999986 0 1 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17313.inp" -scrdir="/scratch/" chk=000211506-Freq.chk nprocshared=4 mem=3GB #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 000211506 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000094 0.000034 0.072943 0.028032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.0499520105 232 520 232 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 0 0 0 0 285.98436099999986 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051366 0.000000 5.452319 4.683509 0.000000 6.030131 4.865663 1.696325 0.000000 6.675343 5.397072 1.713427 2.648340 0.000000 4.063771 3.059561 1.782690 2.761240 2.639869 0.000000 5.600591 5.664713 1.581224 2.779727 2.856168 2.811173 0.000000 7.196961 5.877336 5.913613 4.406419 6.882246 6.041947 6.723677 0.000000 6.128673 4.667622 4.442572 3.017014 5.415117 4.515566 5.378567 1.544705 0.000000 6.867948 6.001176 6.733310 5.420848 7.910378 6.630129 7.367310 1.545250 2.579255 0.000000 6.999509 5.198494 4.023365 2.427237 4.574599 4.442234 5.170812 2.569746 1.544238 3.955000 0.000000 8.250359 7.449704 8.197532 6.806794 9.341755 8.169340 8.782920 2.581077 3.962598 1.545826 5.150810 0.000000 6.468815 4.594608 2.785796 1.510447 3.100607 3.235643 4.167673 3.944669 2.574089 5.152984 1.526848 6.493184 0.000000 8.364865 7.967245 9.173050 7.931003 10.441984 8.985308 9.633740 3.959756 5.155209 2.575960 6.494064 1.544045 7.728878 0.000000 7.011919 5.963651 2.756607 4.061729 1.485574 3.246812 3.425229 8.296920 6.798312 9.250946 6.027670 10.717154 4.527719 11.753060 0.000000 2.752921 2.775131 2.751531 3.635731 3.938101 1.402357 3.166208 6.262500 4.846484 6.528000 5.187196 8.062120 4.257485 8.656775 4.381020 0.000000 1.800832 1.795543 3.948974 4.509883 5.032548 2.393324 4.483187 6.222281 4.932600 6.261537 5.533586 7.763450 4.815806 8.203139 5.488407 1.353304 0.000000 7.921015 6.773920 6.104668 4.509440 7.068603 6.531158 6.773927 1.110250 2.179180 2.179545 2.801308 2.805134 4.232436 4.247501 8.523298 6.809142 6.942530 0.000000 7.863908 6.186548 6.536121 4.999606 7.296067 6.585945 7.510134 1.110800 2.182990 2.179570 2.794644 2.811939 4.222487 4.247741 8.711697 6.925501 6.807747 1.776999 0.000000 5.486848 3.742126 4.581716 3.429152 5.504510 4.217551 5.636561 2.181725 1.110317 2.806534 2.180969 4.253561 2.806871 5.271838 6.780362 4.457068 4.286388 3.096444 2.544023 0.000000 5.596613 4.668440 3.943498 2.658726 5.193819 4.141732 4.615443 2.181054 1.106853 2.820236 2.173378 4.256898 2.810841 5.285447 6.533423 4.293158 4.520874 2.528187 3.097553 1.778246 0.000000 6.374922 5.983514 6.415682 5.233998 7.763825 6.374707 6.831107 2.180633 2.803891 1.109973 4.246249 2.179937 5.278909 2.805864 9.059931 6.116492 5.924953 2.538406 3.095763 3.120278 2.589714 0.000000 6.318481 5.324080 6.837667 5.670065 7.980950 6.443328 7.571588 2.181407 2.814207 1.110154 4.246900 2.179770 5.278639 2.798986 9.247654 6.259379 5.781159 3.096153 2.533003 2.584363 3.156408 1.775603 0.000000 7.666688 5.523729 4.882053 3.382534 5.163679 5.140182 6.151700 2.814860 2.187258 4.252584 1.110436 5.284121 2.135896 6.683985 6.572007 5.954053 6.166003 3.148552 2.581423 2.536473 3.095253 4.789247 4.440574 0.000000 7.753576 6.197446 4.302495 2.613004 4.845358 5.090789 5.244274 2.809997 2.188822 4.257389 1.107220 5.279693 2.156080 6.688241 6.330798 5.843388 6.340733 2.584921 3.122764 3.101837 2.538375 4.458893 4.793450 1.778466 0.000000 8.844255 7.701903 8.655202 7.201268 9.648184 8.580402 9.395952 2.804208 4.249493 2.178833 5.261825 1.109439 6.662460 2.181983 11.039693 8.589606 8.244656 3.119293 2.577618 4.451209 4.788721 3.093976 2.536846 5.159038 5.445046 0.000000 8.879004 8.169225 8.328259 6.867284 9.473242 8.529391 8.811625 2.809776 4.246532 2.178083 5.267989 1.109291 6.667889 2.181967 10.886100 8.484300 8.342930 2.576567 3.140129 4.783964 4.437895 2.530399 3.093344 5.469731 5.161468 1.774929 0.000000 7.377256 5.380503 3.135696 2.117990 2.856750 3.801339 4.542175 4.766335 3.541711 6.091873 2.201799 7.346122 1.103658 8.656553 4.248685 5.006487 5.660277 4.936731 4.899194 3.809416 3.842138 6.278019 6.255094 2.469322 2.533739 7.428950 7.454737 0.000000 5.774476 3.599625 2.897027 2.140156 3.187805 2.694450 4.387169 4.248290 2.796923 5.267572 2.194443 6.683507 1.106644 7.805493 4.435424 3.697829 4.059499 4.779344 4.461326 2.575155 3.090302 5.427466 5.159360 2.564441 3.093803 6.820164 7.028779 1.810510 0.000000 7.964413 7.513485 9.293095 8.144193 10.537143 8.893024 9.834316 4.281354 5.315594 2.843691 6.711085 2.198198 7.851680 1.106495 11.793000 8.501914 7.888156 4.811003 4.465766 5.197882 5.513890 3.171402 2.613523 6.836490 7.074281 2.547570 3.108379 8.808689 7.772798 0.000000 9.448966 9.036590 10.191022 8.892149 11.432607 10.058496 10.642413 4.779570 6.095520 3.539706 7.347795 2.204726 8.655950 1.105635 12.770518 9.755349 9.307327 4.934017 4.937976 6.264257 6.272033 3.821067 3.817161 7.464361 7.463207 2.531060 2.529724 9.537401 8.780306 1.787392 0.000000 8.000061 7.991869 8.985265 7.846680 10.374136 8.840952 9.271877 4.283876 5.311460 2.841474 6.714527 2.198005 7.854552 1.106443 11.646239 8.392041 7.988474 4.475464 4.813686 5.485169 5.208193 2.618565 3.157452 7.074125 6.855966 3.108324 2.548699 8.828998 7.955564 1.785347 1.787254 0.000000 7.991525 6.678638 3.641334 4.690715 2.056337 4.160448 4.401255 8.829007 7.368483 9.894142 6.418535 11.323479 4.925638 12.437493 1.099298 5.378255 6.410485 9.030679 9.139117 7.367215 7.225681 9.791858 9.901547 6.824259 6.684807 11.564757 11.475107 4.412525 4.880942 12.484674 13.429159 12.399071 0.000000 6.358714 5.316759 3.050607 4.449986 2.134769 2.896573 3.773039 8.460369 6.924489 9.298278 6.318358 10.805638 4.808770 11.754006 1.103719 3.908895 4.880308 8.816941 8.861610 6.733904 6.675729 9.113090 9.167644 6.828087 6.784431 11.122384 11.079550 4.683071 4.461035 11.694247 12.801919 11.650867 1.809164 0.000000 7.243275 6.629302 2.986824 4.437226 2.139816 3.732706 3.110142 8.803051 7.327091 9.704138 6.626557 11.162564 5.191872 12.158506 1.103963 4.654469 5.881421 8.943033 9.319207 7.399090 6.917194 9.401047 9.769731 7.285534 6.809204 11.571761 11.265119 4.974487 5.216282 12.253949 13.176168 11.960785 1.808118 1.816817 0.000000 2.919659 3.794666 2.929821 4.000799 4.263443 2.145033 2.752818 6.807309 5.449301 7.003116 5.817924 8.503549 4.921810 9.031867 4.575329 1.096748 2.143112 7.235444 7.580851 5.213787 4.717144 6.438885 6.837777 6.692312 6.323895 9.136211 8.839457 5.642970 4.543989 8.950195 10.121664 8.642356 5.648564 4.196401 4.585290 0.000000 C10H19Cl2O4P 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 0 0 0 0 0 285.98436099999986 AuxInfo=1/0/N:14,15,12,10,8,9,11,13,16,17,1,2,7,5,4,6,3/E:(11,12)/CRV:9.3,10.3,13.1,17.4/rA:36ClClP4OOOO1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s4s11;s12;s5;s6;s1s2s16;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3097828 0.1692428 0.1254127 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= 11628 NPrTT= 55689 LenC2= 9473 LenP2D= 28046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.08D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1952.95287737852 -1952.13801120041 0.814866178109 -1953.15278068250 -1.014769482093 -1953.29873840859 -0.145957726089 -1953.47793438984 -0.179195981249 -1953.52681348427 -0.048879094423 -1953.54078867147 -0.013975187201 -1953.54265657516 -0.001867903692 -1953.54296469528 -0.000308120121 -1953.54298828884 -0.000023593560 -1953.54299707390 -0.000008785056 -1953.54323908306 -0.000242009166 -1953.54323519152 0.000003891546 -1953.54323998608 -0.000004794568 -1953.54323991746 0.000000068623 -1953.54324006497 -0.000000147510 -1953.54324008142 -0.000000016454 -1953.54324008194 -0.000000000518 -1953.54324008209 -0.000000000146 -1953.54324008201 0.000000000077 -1953.54324008 20 1.946506533923e+03 -7.884617468227e+03 2.349517742211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605211. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.22D+02 6.60D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.46D+01 1.93D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.17D-01 8.91D-02. 107 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.44D-04 2.47D-03. 61 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.58D-08 3.10D-05. 8 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.92D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.19D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.917 -18.750 178.476 -9.761 -9.823 146.731 235.916 -25.951 290.115 -29.482 -13.174 293.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2098.500S 2017-11-19T17:38:26.000+01:00 -100.73195 -100.73132 -76.53947 -18.82897 -18.81894 -18.81475 -18.77356 -10.01657 -9.99223 -9.96967 -9.96779 -9.90602 -9.89049 -9.88800 -9.88622 -9.88435 -9.87707 -9.21064 -9.20995 -7.03715 -7.03633 -7.02228 -7.02201 -7.02169 -7.02136 -6.50852 -4.72503 -4.72467 -4.72429 -1.01225 -0.97053 -0.95222 -0.90662 -0.84135 -0.77555 -0.73548 -0.70987 -0.69575 -0.66949 -0.65946 -0.61313 -0.57659 -0.55523 -0.52482 -0.51817 -0.51028 -0.50014 -0.48296 -0.45414 -0.43147 -0.42695 -0.42133 -0.41883 -0.41484 -0.40100 -0.39143 -0.38597 -0.38456 -0.36806 -0.35335 -0.34740 -0.34455 -0.32928 -0.32372 -0.32114 -0.31371 -0.30644 -0.30566 -0.29897 -0.29418 -0.28913 -0.28406 -0.28133 -0.27991 -0.27489 -0.27172 -0.26840 -0.26510 -0.26049 -0.22013 -0.08873 -0.05919 -0.04811 -0.02314 -0.00330 0.01046 0.03633 0.06639 0.08086 0.08412 0.08975 0.09824 0.10553 0.11166 0.11760 0.12316 0.14048 0.14251 0.15056 0.15233 0.15651 0.15877 0.16433 0.17022 0.17327 0.18016 0.18269 0.18891 0.19409 0.20320 0.21478 0.22209 0.22553 0.23476 0.23585 0.24475 0.24756 0.25187 0.26317 0.27695 0.28130 0.29073 0.29287 0.29831 0.30380 0.30855 0.31311 0.32141 0.32988 0.34864 0.35518 0.36289 0.36707 0.37172 0.38025 0.40102 0.40802 0.42190 0.42842 0.44602 0.45788 0.47101 0.48000 0.49139 0.50098 0.50850 0.51629 0.54699 0.55291 0.56555 0.58370 0.61307 0.64063 0.64339 0.65598 0.67205 0.68417 0.69228 0.70329 0.70800 0.72851 0.74787 0.75661 0.78008 0.80867 0.82263 0.84632 0.85268 0.86933 0.89028 0.90126 0.93961 0.94718 0.95492 0.97464 0.98809 0.99531 1.00238 1.00537 1.02174 1.03410 1.05091 1.05548 1.07654 1.08460 1.08646 1.10262 1.12573 1.12797 1.15334 1.16125 1.16538 1.17340 1.19249 1.20907 1.24642 1.27067 1.38143 1.49549 1.49851 1.51266 1.60082 1.76709 4.61717 4.63501 4.72430 5.84304 5.85664 5.86141 5.86152 5.88748 5.89312 6.22109 8.64232 8.81116 22.26582 22.46752 22.47906 22.53816 22.58654 22.60739 22.62368 22.65506 22.67652 22.68711 41.41257 41.43607 41.47420 41.54046 166.58032 217.52156 217.71384 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 32 33 34 35 36 Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.035214 0.033963 1.413459 -0.511048 -0.510258 -0.495582 -0.588117 -0.358269 -0.363802 -0.353616 -0.393570 -0.354776 -0.274132 -0.695240 -0.479947 0.117316 -0.349946 0.191031 0.181960 0.188578 0.224760 0.191744 0.188519 0.203472 0.224493 0.193304 0.195304 0.243785 0.232048 0.210078 0.215028 0.211158 0.248521 0.247783 0.246820 0.289966 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 Cl Cl P O O O O C C C C C C C C C C 0.035214 0.033963 1.413459 -0.511048 -0.510258 -0.495582 -0.588117 0.014722 0.049536 0.026647 0.034394 0.033832 0.201701 -0.058975 0.263177 0.407281 -0.349946 0.00000 3.38559090e-01 -5.35837143e-01 1.07914682e+00 1.75917292e+02 -1.87499157e+01 1.78476051e+02 -9.76102023e+00 -9.82327707e+00 1.46730777e+02 -10.9574 -5.7612 0.0019 0.0026 0.0028 4.8672 5.8676 14.4544 21.7806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2197 13.8456 21.5294 31.1934 34.3815 49.4665 57.7659 72.8140 82.8196 97.3501 104.6567 105.7246 124.9873 134.7505 157.1287 171.7585 215.1710 229.0028 231.5123 234.8503 246.0904 278.2517 293.9228 324.2309 336.9396 377.0941 404.0128 414.4574 436.2555 440.2114 513.0517 567.6117 628.0720 665.2903 701.5350 722.1108 740.3469 786.3162 832.3707 852.9486 868.8211 873.8321 895.3055 905.0992 966.1579 975.4677 1000.8731 1038.8351 1057.5506 1070.6773 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