Gaussian 09 GINC-KIMIK2069 CBGUSER 000294271 EM64L-G09RevD.01 23-Apr-2018 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 286.9947127999999 0 1 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27108.inp" -scrdir="/scratch/" chk=000294271.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 000294271 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 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 17 16 16 17 17 10 29 12 12 13 14 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 1.7842 1.782 1.349 1.3424 1.3434 1.3513 1.4008 1.0248 1.2148 1.5452 1.5339 1.5342 1.5336 1.5321 1.5728 1.5732 1.5198 1.1138 1.1192 1.0947 1.0991 1.0963 1.098 1.0952 1.098 1.097 1.0948 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 12 12 13 13 14 7 7 7 11 11 16 10 10 10 12 12 18 8 8 9 9 9 9 20 20 21 9 9 9 23 23 24 9 9 9 26 26 27 1 1 1 3 3 4 2 2 2 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 13 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 10 4 10 10 5 6 10 6 10 10 112.0563 109.4106 107.6239 108.389 111.076 109.9949 110.2727 115.1744 105.9302 102.6819 111.9219 110.0723 110.6297 114.6911 110.2053 109.6853 110.6558 106.4486 104.6011 122.4364 120.0808 117.4723 112.8745 110.4583 112.0338 106.3866 108.2263 106.5067 111.8211 112.8266 110.7132 107.7372 106.5658 106.8465 111.8043 111.5984 111.4694 107.7003 106.3748 107.6266 109.409 110.7847 111.1086 102.2446 112.7081 110.2711 110.4028 109.2374 109.5465 102.2691 112.7523 112.4212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 13 13 14 14 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 11 11 11 16 16 16 10 10 18 18 19 19 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 11 16 17 8 11 8 11 8 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 18 19 12 18 19 12 18 19 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 8 9 8 9 8 9 -37.42 86.8544 -157.0552 -128.6264 50.1975 110.5769 -70.5991 -8.6798 170.1441 -67.4341 173.6059 55.0427 51.2398 -67.7202 173.7166 173.6093 54.6493 -63.9139 -60.1688 61.4712 -178.8379 -179.9132 -58.2731 61.4178 57.8785 179.5186 -60.7906 -63.6021 175.6957 55.3202 55.9786 -64.7236 174.9009 178.822 58.1198 -62.2557 44.0903 169.7462 -75.611 -76.9783 48.6776 163.3204 159.5585 -74.7855 39.8573 148.9206 -87.8706 25.6855 -84.801 38.4079 151.9639 38.3475 161.5563 -84.8877 48.5443 -74.8259 170.193 -74.5784 162.0514 47.0704 161.2079 37.8377 -77.1433 -23.4831 157.664 -148.9041 32.243 98.0043 -80.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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= 9045 NPrTT= 44942 LenC2= 8061 LenP2D= 25717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.66D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00271 0.00315 0.00320 0.00370 0.00667 0.00825 0.01000 0.02839 0.03467 0.04287 0.04704 0.04796 0.05248 0.05293 0.05352 0.05478 0.05520 0.05618 0.05708 0.05709 0.05734 0.06261 0.07467 0.07842 0.08484 0.09286 0.09670 0.09979 0.13787 0.14116 0.15008 0.15529 0.15955 0.15990 0.15999 0.16000 0.16002 0.16006 0.16085 0.16093 0.16999 0.17333 0.19660 0.22456 0.23896 0.24575 0.24852 0.25062 0.25247 0.25880 0.26168 0.26922 0.27265 0.27832 0.28249 0.28958 0.29102 0.29620 0.30127 0.31045 0.32065 0.32182 0.33753 0.33780 0.33876 0.33917 0.34011 0.34093 0.34211 0.34258 0.34340 0.36829 0.43060 0.45171 0.47222 0.54440 0.56354 0.56562 0.68633 0.93070 RFO step: Lambda=-5.02310941D-07. 1 2 3 0.00297416 0.00000454 0.00000000 0.00000243 0.00000013 0.00000013 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 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 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 3.54656 3.51340 2.69601 2.63364 2.64673 2.68814 2.71249 1.92478 2.39933 2.89969 2.94541 2.95427 2.92309 2.94819 2.99301 2.96596 2.90570 2.07942 2.09629 2.08719 2.08732 2.08885 2.08536 2.08695 2.08769 2.08614 2.08776 2.08386 1.87094 1.91116 1.88547 1.91772 1.91397 1.92061 1.91457 1.99410 1.85714 1.85239 1.91672 1.89627 1.94714 2.00363 1.92307 1.87126 1.95020 1.84464 1.86208 2.12127 2.08594 2.07503 1.96718 1.89921 1.94383 1.87539 1.89400 1.88113 1.94072 1.96553 1.89326 1.88771 1.89131 1.88319 1.94250 1.91188 1.94123 1.89405 1.87593 1.89693 1.85346 1.88606 2.01551 1.85830 1.87648 1.96449 1.89109 1.86616 1.94160 1.86154 1.96305 1.93591 -0.48322 1.63482 -2.57234 -2.23229 0.86247 1.96726 -1.22117 -0.12089 2.97387 -1.06118 -3.13958 1.07238 1.00482 -1.07358 3.13838 3.11237 1.03396 -1.03726 -1.05774 1.06418 -3.13586 -3.13959 -1.01768 1.06547 1.03239 -3.12888 -1.04573 -1.05894 3.12969 1.03233 1.04676 -1.04780 3.13803 -3.12924 1.05939 -1.03797 0.72379 2.94378 -1.31943 -1.36102 0.85897 2.87894 2.78811 -1.27509 0.74489 3.03188 -1.18626 0.85473 -1.08457 0.98048 3.02147 1.01898 3.08403 -1.15817 0.90122 -1.22396 2.97605 -1.25067 2.90734 0.82416 2.91703 0.79186 -1.29132 -0.56134 2.62612 -2.76744 0.42003 1.49698 -1.59874 0.00000 0.00001 -0.00004 0.00009 0.00012 -0.00004 0.00001 -0.00008 -0.00007 0.00004 0.00012 -0.00014 0.00005 0.00006 0.00008 0.00009 -0.00005 0.00002 -0.00005 0.00001 0.00002 0.00002 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 0.00011 -0.00005 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00005 -0.00008 0.00004 0.00007 0.00002 0.00000 -0.00004 0.00006 0.00002 -0.00008 -0.00005 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00004 0.00005 0.00003 -0.00005 -0.00004 -0.00008 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00004 0.00006 0.00005 0.00002 0.00001 -0.00004 0.00001 0.00006 0.00002 0.00000 0.00002 0.00004 0.00007 0.00000 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00001 0.00005 0.00002 -0.00012 0.00003 0.00004 0.00001 0.00000 -0.00005 -0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 -0.00001 0.00008 0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00003 -0.00006 -0.00004 -0.00036 -0.00027 -0.00037 -0.00054 -0.00019 -0.00055 -0.00020 -0.00055 -0.00020 -0.00008 -0.00007 -0.00006 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00011 -0.00014 -0.00014 -0.00014 -0.00026 -0.00019 -0.00023 -0.00036 -0.00029 -0.00033 -0.00026 -0.00019 -0.00023 -0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00007 -0.00004 -0.00002 0.00006 -0.00049 -0.00048 -0.00044 -0.00046 -0.00044 -0.00041 -0.00046 -0.00045 -0.00041 0.00027 -0.00007 0.00017 -0.00017 0.00026 -0.00007 -0.00003 0.00003 -0.00019 0.00005 0.00014 -0.00021 -0.00005 -0.00019 -0.00008 0.00016 0.00055 -0.00065 0.00012 0.00003 0.00026 0.00040 -0.00020 0.00009 -0.00014 0.00002 0.00003 0.00003 0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00006 0.00085 -0.00108 0.00099 0.00007 -0.00014 0.00008 0.00010 -0.00010 -0.00004 0.00056 -0.00036 0.00010 -0.00016 -0.00043 -0.00001 0.00068 -0.00036 0.00047 -0.00027 0.00025 0.00003 -0.00034 -0.00038 -0.00005 0.00009 0.00017 0.00022 -0.00003 0.00011 0.00017 -0.00003 -0.00007 -0.00008 -0.00012 0.00012 0.00001 -0.00007 0.00005 -0.00007 -0.00004 0.00005 0.00031 -0.00001 0.00003 -0.00032 -0.00007 -0.00009 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0.00004 0.00069 -0.00036 0.00043 -0.00033 0.00024 0.00007 -0.00036 -0.00040 -0.00007 0.00010 0.00018 0.00023 -0.00004 0.00011 0.00019 -0.00004 -0.00007 -0.00008 -0.00013 0.00012 0.00001 -0.00008 0.00005 -0.00007 -0.00003 0.00008 0.00027 -0.00002 0.00011 -0.00031 -0.00011 -0.00010 0.00000 0.00006 -0.00004 -0.00009 0.00017 -0.00101 -0.00145 -0.00147 0.00461 0.00346 0.00480 0.00366 0.00405 0.00291 -0.00071 -0.00065 -0.00062 -0.00019 -0.00013 -0.00010 -0.00015 -0.00009 -0.00007 -0.00099 -0.00086 -0.00094 -0.00020 -0.00007 -0.00015 -0.00024 -0.00011 -0.00019 0.00006 -0.00008 0.00000 -0.00120 -0.00134 -0.00126 -0.00129 -0.00143 -0.00136 0.00047 -0.00031 -0.00030 0.00074 -0.00004 -0.00003 0.00119 0.00041 0.00042 -0.00187 -0.00201 -0.00213 -0.00220 -0.00234 -0.00246 -0.00243 -0.00257 -0.00269 -0.00235 -0.00220 -0.00220 -0.00259 -0.00244 -0.00244 -0.00212 -0.00197 -0.00197 -0.00271 -0.00159 -0.00212 -0.00100 -0.00179 -0.00068 3.54653 3.51348 2.69587 2.63374 2.64691 2.68795 2.71246 1.92454 2.39926 2.89992 2.94598 2.95362 2.92323 2.94826 2.99334 2.96637 2.90554 2.07950 2.09612 2.08723 2.08737 2.08889 2.08544 2.08704 2.08770 2.08614 2.08777 2.08392 1.87173 1.91006 1.88650 1.91779 1.91382 1.92069 1.91464 1.99396 1.85718 1.85297 1.91642 1.89639 1.94687 2.00323 1.92311 1.87195 1.94984 1.84507 1.86175 2.12151 2.08602 2.07468 1.96678 1.89914 1.94393 1.87558 1.89423 1.88110 1.94084 1.96572 1.89322 1.88765 1.89123 1.88306 1.94261 1.91189 1.94116 1.89410 1.87586 1.89690 1.85353 1.88633 2.01548 1.85841 1.87617 1.96438 1.89099 1.86615 1.94167 1.86149 1.96296 1.93608 -0.48423 1.63336 -2.57381 -2.22768 0.86593 1.97206 -1.21751 -0.11684 2.97678 -1.06189 -3.14023 1.07176 1.00463 -1.07371 3.13827 3.11221 1.03387 -1.03733 -1.05873 1.06331 -3.13680 -3.13980 -1.01775 1.06532 1.03215 -3.12899 -1.04592 -1.05888 3.12961 1.03233 1.04556 -1.04914 3.13677 -3.13053 1.05795 -1.03932 0.72426 2.94347 -1.31972 -1.36028 0.85893 2.87892 2.78930 -1.27468 0.74531 3.03001 -1.18827 0.85260 -1.08677 0.97814 3.01901 1.01655 3.08146 -1.16086 0.89886 -1.22616 2.97385 -1.25327 2.90490 0.82172 2.91491 0.78989 -1.29329 -0.56405 2.62453 -2.76955 0.41903 1.49519 -1.59942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000037 0.009814 0.002975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.528219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 7 7 8 9 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 17 16 16 17 17 10 29 12 12 13 14 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 1.8768 1.8592 1.4267 1.3937 1.4006 1.4225 1.4354 1.0185 1.2697 1.5345 1.5586 1.5633 1.5468 1.5601 1.5838 1.5695 1.5376 1.1004 1.1093 1.1045 1.1046 1.1054 1.1035 1.1044 1.1048 1.1039 1.1048 1.1027 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 12 12 13 13 14 7 7 7 11 11 16 10 10 10 12 12 18 8 8 9 9 9 9 20 20 21 9 9 9 23 23 24 9 9 9 26 26 27 1 1 1 3 3 4 2 2 2 5 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 13 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 3 4 10 4 10 10 5 6 10 6 10 10 107.1969 109.5012 108.0293 109.877 109.6626 110.043 109.6969 114.2534 106.4063 106.1343 109.8201 108.6484 111.5629 114.7996 110.1839 107.2152 111.7384 105.6901 106.6894 121.5397 119.5157 118.8907 112.7109 108.8166 111.3733 107.452 108.518 107.7809 111.1952 112.6163 108.4757 108.158 108.364 107.8991 111.2969 109.5427 111.2245 108.5208 107.4827 108.6861 106.1954 108.0631 115.4801 106.4726 107.5147 112.557 108.3517 106.9228 111.2458 106.6583 112.4745 110.9195 -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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 29 29 29 13 13 14 14 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 7 7 7 11 11 11 17 17 17 7 7 7 11 11 11 16 16 16 10 10 18 18 19 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 12 12 12 11 16 17 8 11 8 11 8 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 18 19 12 18 19 12 18 19 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 8 9 8 9 8 -27.6864 93.668 -147.3845 -127.9006 49.4158 112.7156 -69.968 -6.9264 170.39 -60.8009 -179.8847 61.4427 57.5721 -61.5117 179.8158 178.3255 59.2417 -59.4308 -60.6039 60.9728 -179.6714 -179.8855 -58.3088 61.047 59.1518 -179.2716 -59.9158 -60.6726 179.3179 59.1484 59.975 -60.0344 179.796 -179.2923 60.6983 -59.4712 41.4702 168.6664 -75.5976 -77.9808 49.2153 164.9514 159.7468 -73.0571 42.679 173.7137 -67.9677 48.9723 -62.1411 56.1775 173.1175 58.3831 176.7017 -66.3583 51.6359 -70.1276 170.5152 -71.6583 166.5782 47.2211 167.1336 45.3701 -73.9871 -32.1624 150.4659 -158.5624 24.0658 85.7706 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.739460 0.000000 2.569637 5.175432 0.000000 2.585609 4.556021 2.095237 0.000000 2.891136 2.578695 4.139524 2.915949 0.000000 2.798981 2.566804 4.211076 4.024202 2.098174 0.000000 3.896718 2.790004 3.062510 2.492097 2.877047 3.540278 0.000000 5.018624 4.647075 3.059856 4.018020 5.184795 5.011273 2.614070 0.000000 5.397310 5.684624 3.829599 5.496962 6.300602 5.304877 4.479079 2.424254 0.000000 2.770966 2.743429 2.435471 2.395527 2.431948 2.433609 1.400794 2.832654 3.949659 0.000000 3.482972 3.296946 2.811010 3.684648 3.722167 2.831526 2.476962 2.374037 2.619976 1.532087 0.000000 4.517183 4.432351 2.912960 4.194782 4.983488 4.345375 2.938083 1.214755 1.545242 2.569502 1.519784 0.000000 6.012918 5.606553 4.983190 6.474232 6.642933 5.275261 5.160473 3.510148 1.533863 4.520543 3.001621 2.513146 0.000000 4.922687 6.448809 3.461971 5.439005 6.516745 5.466225 5.112824 3.365320 1.534201 4.316524 3.161499 2.485375 2.529623 0.000000 6.676120 6.734904 4.716516 6.348683 7.478588 6.702506 5.246024 2.721169 1.533626 5.056858 3.905979 2.496995 2.512661 2.517196 0.000000 1.784229 4.133321 1.349018 1.342396 2.797668 3.145226 2.375953 3.459290 4.455801 1.572760 2.572952 3.273038 5.327561 4.322263 5.514640 0.000000 2.960572 1.782039 3.768721 3.184653 1.343427 1.351293 2.324790 4.266842 5.164144 1.573163 2.544904 3.903951 5.369416 5.532906 6.385085 2.586866 0.000000 3.092244 3.950080 2.873470 4.033260 4.006446 2.700391 3.408982 3.228870 2.728047 2.183273 1.113826 2.178215 2.968543 2.783424 4.206673 2.734447 2.915591 0.000000 4.279814 2.791363 3.916654 4.546675 3.953286 2.820004 2.885887 2.924359 3.010601 2.180588 1.119153 2.127315 2.860361 3.842262 4.237353 3.523636 2.626940 1.766801 0.000000 5.472595 5.232622 4.918676 6.323233 6.155464 4.550998 5.153611 4.001606 2.203772 4.278067 2.768423 2.851074 1.094734 2.750350 3.486096 5.080658 4.886064 2.435533 2.545564 0.000000 6.880170 6.671711 5.814995 7.447208 7.698408 6.247841 6.232111 4.399297 2.176962 5.582548 4.062660 3.475594 1.099069 2.844558 2.717629 6.283776 6.432186 3.899574 3.940436 1.756496 0.000000 6.537198 5.273492 5.508858 6.753053 6.703536 5.434198 5.066521 3.518859 2.194571 4.648030 3.215881 2.739450 1.096252 3.494022 2.814295 5.704764 5.387607 3.483388 2.763024 1.775085 1.759087 0.000000 4.824584 6.811844 2.969802 5.033932 6.590188 5.849268 5.061802 3.300978 2.193538 4.395112 3.549680 2.742871 3.496401 1.097971 2.769197 4.085835 5.762513 3.297994 4.421484 3.782084 3.840916 4.354945 0.000000 4.153720 6.064618 3.254951 5.145195 5.931181 4.712178 5.012467 3.804545 2.203863 3.970362 2.874453 2.767284 2.802039 1.095227 3.492194 3.904890 4.987808 2.149924 3.574481 2.575445 3.233948 3.791364 1.771374 0.000000 5.844530 7.408128 4.487075 6.504881 7.550555 6.365300 6.191356 4.306021 2.179702 5.388894 4.161416 3.458659 2.796108 1.098033 2.775652 5.384674 6.542850 3.698991 4.712408 3.074112 2.669471 3.828160 1.760311 1.761318 0.000000 7.249463 6.575904 5.338835 6.725715 7.651032 6.941734 5.253310 2.782748 2.192049 5.274417 4.164430 2.785198 2.747944 3.486177 1.096957 5.972908 6.515841 4.668648 4.267345 3.794890 3.008057 2.602875 3.792730 4.359349 3.782322 0.000000 7.409906 7.680714 5.518554 7.287061 8.418012 7.490578 6.303704 3.805347 2.187886 6.014064 4.773983 3.469828 2.813895 2.766240 1.094849 6.394881 7.303091 4.894942 5.066400 3.791775 2.570499 3.242090 3.093107 3.788835 2.573179 1.769833 0.000000 6.619053 7.035015 4.373047 5.986262 7.517797 7.008947 5.141238 2.563520 2.189584 5.095009 4.204555 2.713401 3.480664 2.799214 1.099210 5.323752 6.557928 4.568783 4.736802 4.355029 3.761085 3.798689 2.601135 3.809625 3.169284 1.758251 1.770821 0.000000 4.503840 3.555514 3.057034 2.954344 3.885575 4.344364 1.024841 1.786587 3.980566 2.022548 2.583310 2.464766 4.825168 4.744121 4.500013 2.819260 3.237879 3.594693 3.050070 5.031569 5.845769 4.704284 4.623566 4.863721 5.790670 4.454690 5.583606 4.304348 0.000000 0.5396025 0.2899708 0.2448361 -24.31118 -18.80198 -18.78152 -10.13652 -10.13508 -10.03314 -10.02774 -9.95230 -9.94695 -9.91136 -9.90858 -9.89549 -9.21178 -9.20950 -7.03760 -7.03562 -7.02345 -7.02297 -7.02132 -7.02047 -1.22576 -1.22188 -1.14436 -1.14181 -1.03032 -0.98146 -0.83353 -0.82413 -0.78238 -0.75481 -0.68967 -0.65092 -0.64044 -0.63897 -0.59835 -0.58335 -0.55424 -0.53655 -0.53173 -0.51943 -0.50051 -0.49437 -0.48010 -0.46705 -0.45346 -0.44370 -0.42686 -0.41570 -0.40609 -0.40397 -0.39867 -0.39637 -0.39107 -0.37127 -0.36748 -0.36357 -0.36261 -0.35828 -0.35164 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-1.28868 -1.31919 -0.33173 0.78699 -0.48880 -0.47450 -0.66250 0.06194 0.40379 -0.25038 0.31401 -0.15571 0.40151 0.09404 0.16757 -0.08475 -0.14675 0.43994 0.23382 -0.58448 -0.60479 0.60467 -0.38448 0.10198 0.04898 -0.51497 -0.28226 -0.11295 -0.17669 0.00235 0.04164 0.00892 -0.03071 0.03987 -0.01818 -0.03487 0.03704 -0.03883 0.03308 0.01081 -0.01631 0.03592 -0.00845 -0.02730 0.00151 -0.01186 0.01009 -0.00761 -0.03048 -0.01880 0.00465 0.00898 -0.00676 0.00795 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74386 1.22398 0.97471 1.01021 1.10006 0.88225 1.79913 1.80328 1.78582 0.22710 0.22661 0.22833 0.88259 0.93723 0.71188 0.86544 0.93177 0.56626 0.74385 1.22399 0.97473 1.01024 1.09977 0.88447 1.80281 1.79085 1.79425 0.22687 0.22794 0.22753 0.92880 0.77607 0.82020 0.94695 0.67525 0.73402 1.13096 0.86128 1.02732 0.90062 1.21695 1.31153 1.41323 0.35012 0.41965 0.46729 1.13098 0.86124 1.03146 0.89465 1.32921 1.29933 1.30785 0.41528 0.40466 0.39208 1.13097 0.86125 1.02994 0.89678 1.16451 1.35712 1.41797 0.31015 0.43041 0.47390 1.13096 0.86127 1.02732 0.90255 1.41722 1.37655 1.14718 0.48966 0.43966 0.30089 1.13225 0.85950 0.93562 0.92109 1.18283 1.31376 0.97678 0.38506 0.47936 0.23197 1.13241 0.85925 0.96726 0.85980 1.33173 1.01619 1.07027 0.43452 0.31729 0.21503 1.17433 0.81394 0.72909 0.49069 0.85108 0.86848 0.87562 0.04300 -0.03377 -0.01034 1.17439 0.81388 0.73915 0.46575 0.90062 0.86046 0.77542 0.03035 0.03621 -0.00778 1.17415 0.81407 0.71393 0.70341 0.85636 0.92265 0.93795 0.05212 0.18202 0.23653 1.17466 0.81367 0.79579 0.36680 0.94408 0.69008 0.81657 0.00064 0.12368 0.02667 1.17421 0.81427 0.72470 0.71035 0.93276 0.86587 0.92716 0.22535 0.12266 0.23750 1.17422 0.81426 0.72514 0.70356 0.93361 0.91445 0.87576 0.21996 0.19858 0.15443 1.17421 0.81427 0.72440 0.70291 0.88600 0.93186 0.90715 0.17520 0.23588 0.16865 1.17465 0.81373 0.78191 0.54465 0.71410 0.87335 0.81717 0.10142 0.12646 0.11968 1.17467 0.81368 0.77590 0.60844 0.81500 0.83454 0.74698 0.11575 0.11802 0.10496 0.50210 0.22402 0.49487 0.21952 0.51694 0.25437 0.51063 0.25313 0.51374 0.25747 0.51167 0.24373 0.51649 0.26852 0.51102 0.25787 0.51278 0.26287 0.51381 0.26797 0.51024 0.24875 0.44071 0.16299 5.3668 2.0042 -1.8444 6.0184 -113.6310 -115.0284 -115.5462 2.4645 -1.6624 1.2797 1.1042 -0.2932 -0.8110 2.4645 -1.6624 1.2797 91.1702 -37.9039 24.3049 22.4907 -10.5907 -4.7302 16.8912 -13.6788 14.4465 -0.3272 -3521.6853 -1294.6450 -929.7155 74.5405 -49.1652 53.3812 -133.0363 -18.2302 -144.0731 -819.1212 -763.8775 -371.1984 -36.6391 -11.5705 27.0226 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156560 0.000000 2.655409 5.255991 0.000000 2.662046 4.680421 2.259482 0.000000 3.596721 2.656699 4.253205 2.721670 0.000000 3.055176 2.649505 4.370510 3.859325 2.264382 0.000000 4.150314 2.986451 2.862023 2.756036 2.938035 3.662389 0.000000 5.001387 4.683169 3.033357 4.515656 5.279302 5.069970 2.616179 0.000000 4.907254 5.771400 3.746771 5.668312 6.370284 5.293022 4.478502 2.450475 0.000000 2.930570 2.834591 2.429807 2.478765 2.470971 2.466023 1.435390 2.918165 3.965634 0.000000 3.350832 3.330896 2.871383 3.817098 3.789660 2.814241 2.516755 2.428992 2.645507 1.560116 0.000000 4.279711 4.490459 2.871689 4.482880 5.060090 4.347881 2.955299 1.269673 1.534452 2.609725 1.537629 0.000000 5.504776 5.750546 4.960223 6.614962 6.762046 5.260552 5.266993 3.560257 1.558642 4.583052 3.037163 2.526006 0.000000 4.231101 6.534011 3.381616 5.444651 6.553503 5.444785 5.050470 3.437852 1.563332 4.292521 3.205535 2.506683 2.552089 0.000000 6.244934 6.845751 4.609664 6.656045 7.574324 6.721759 5.271304 2.754060 1.546833 5.110612 3.955833 2.522152 2.544532 2.542988 0.000000 1.876758 4.258139 1.426669 1.393660 2.895898 3.150955 2.419320 3.607587 4.378010 1.583832 2.572572 3.289582 5.261953 4.153999 5.498782 0.000000 3.349240 1.859214 3.828209 3.089482 1.400588 1.422505 2.403297 4.309517 5.183303 1.569519 2.542302 3.922016 5.434313 5.527935 6.434654 2.607515 0.000000 2.816641 3.938070 3.079533 4.069480 4.077007 2.623913 3.439161 3.313071 2.749445 2.197603 1.100382 2.197375 2.919885 2.872128 4.251637 2.722306 2.888720 0.000000 4.225565 2.745097 3.937469 4.622018 3.974056 2.816822 2.878604 2.873045 3.110759 2.165396 1.109309 2.125424 3.037032 3.980989 4.324379 3.503585 2.594403 1.772714 0.000000 4.919619 5.288475 4.909295 6.315911 6.203754 4.460803 5.189839 4.008016 2.231269 4.264452 2.733954 2.815828 1.104494 2.811109 3.526444 4.944457 4.874171 2.317256 2.675423 0.000000 6.200893 6.828167 5.722040 7.509600 7.781204 6.189090 6.317420 4.455196 2.181745 5.608006 4.074849 3.478636 1.104565 2.783932 2.762069 6.139053 6.469539 3.812807 4.124230 1.780937 0.000000 6.234407 5.531593 5.547630 7.060959 6.948054 5.533881 5.311284 3.589432 2.215174 4.831358 3.331326 2.801350 1.105373 3.527799 2.803202 5.772568 5.577482 3.489970 3.001914 1.793674 1.785391 0.000000 4.185661 6.866378 2.843499 5.053991 6.594145 5.832360 4.932898 3.372472 2.215681 4.345502 3.590176 2.766569 3.523798 1.103525 2.794888 3.917598 5.732523 3.419662 4.516339 3.835537 3.796661 4.393050 0.000000 3.378409 6.145025 3.240457 5.027774 5.959873 4.676273 4.953020 3.888572 2.234169 3.931562 2.917312 2.791207 2.816735 1.104368 3.525076 3.694522 4.972507 2.249902 3.731262 2.624701 3.151063 3.842341 1.788010 0.000000 5.100871 7.497430 4.423036 6.501103 7.598410 6.342848 6.136939 4.357386 2.181548 5.371000 4.198746 3.462492 2.776059 1.104760 2.759915 5.218770 6.545714 3.772093 4.858317 3.133527 2.550115 3.792748 1.790655 1.786078 0.000000 6.905749 6.681559 5.220663 7.091898 7.751469 6.962614 5.306764 2.759720 2.202676 5.338206 4.198024 2.790117 2.802661 3.517946 1.103939 5.986503 6.570931 4.681316 4.320936 3.834115 3.125934 2.608024 3.813928 4.397248 3.780151 0.000000 6.863363 7.772323 5.422683 7.545637 8.494804 7.467485 6.323400 3.849276 2.180958 6.046998 4.799232 3.480716 2.776770 2.778518 1.104797 6.342867 7.328380 4.906336 5.146696 3.792025 2.534625 3.138613 3.136404 3.796552 2.535644 1.792787 0.000000 6.243774 7.164589 4.249591 6.358884 7.623326 7.056531 5.158266 2.651589 2.200850 5.165052 4.281251 2.776237 3.516030 2.793107 1.102730 5.342043 6.622554 4.655834 4.823099 4.394363 3.779506 3.821483 2.591260 3.821721 3.118920 1.779359 1.793665 0.000000 4.592758 3.629185 2.819548 3.396801 3.927243 4.343438 1.018550 1.698022 3.859335 1.990552 2.484120 2.359321 4.784709 4.588812 4.435039 2.865946 3.226737 3.500203 2.878412 4.914565 5.798278 4.783025 4.436338 4.708380 5.636991 4.415073 5.517593 4.269115 0.000000 0.5034417 0.2895166 0.2418789 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= 205 206 206 206 206 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 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= 9045 NPrTT= 44942 LenC2= 8041 LenP2D= 25569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.73D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1818.48834998137 -1818.05331168990 0.435038291472 -1818.73826550820 -0.684953818302 -1818.79998605295 -0.061720544746 -1818.87093993191 -0.070953878969 -1818.89287066116 -0.021930729242 -1818.89469939693 -0.001828735774 -1818.89481476798 -0.000115371046 -1818.89482176604 -0.000006998066 -1818.89504060285 -0.000218836806 -1818.89504077068 -0.000000167831 -1818.89504100439 -0.000000233714 -1818.89504129275 -0.000000288362 -1818.89504134742 -0.000000054663 -1818.89504134898 -0.000000001559 -1818.89504134897 0.000000000007 -1818.89504134902 -0.000000000047 -1818.89504135 17 1.813773518267e+03 -7.833469628871e+03 2.436027796983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11147616e+00 7.88494173e-01 -7.25652983e-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 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010620670 -0.009113341 -0.039687339 -0.002111523 0.027411174 0.020315225 0.060622763 -0.020246380 -0.012724779 -0.044692931 -0.025136315 0.026914371 -0.050373605 -0.029823511 0.018796362 0.018428306 0.034488792 -0.050473553 0.012445284 -0.006276990 0.039239075 -0.000801650 -0.035783677 0.066178557 -0.001669327 -0.002143045 0.009672272 -0.002969312 0.000550200 -0.001112866 0.000722281 0.013654295 -0.019250216 0.008411088 0.029674647 -0.058133368 0.002825516 0.007107019 -0.003873757 0.001764592 -0.006865071 -0.007603115 0.002493695 -0.005244122 0.005255428 -0.009614478 0.037061475 0.003895840 0.028871774 -0.014670153 0.012880518 -0.000792179 -0.000062517 0.006004806 -0.002108906 -0.006516684 0.000637664 -0.005421413 0.001962236 -0.004124010 0.004073491 -0.001823236 -0.001614569 -0.000993726 0.003176027 0.005529584 -0.001686218 -0.003932234 0.002115489 -0.004687388 0.001770502 -0.003749887 0.005021853 0.002704208 -0.000810718 -0.000513068 0.003803593 0.003692759 0.004589369 0.001496614 -0.005240099 -0.001192516 -0.002886111 0.000223834 -0.010021103 0.005662607 -0.012953505 0.066178557 0.019888453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1818.93227825094 -1818.93235479091 -0.000076539974 -1818.93235339889 0.000001392024 -1818.93271584361 -0.000362444723 -1818.93271564869 0.000000194922 -1818.93271601354 -0.000000364845 -1818.93271650120 -0.000000487661 -1818.93271651388 -0.000000012681 -1818.93271651434 -0.000000000459 -1818.93271651439 -0.000000000051 -1818.93271651440 -0.000000000017 -1818.93271651 11 1.812354133164e+03 -7.762691884370e+03 2.401487305533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.737962 -100.735348 -24.323127 -24.322631 -24.322488 -24.321926 -18.805788 -18.789896 -10.147801 -10.147289 -10.049657 -10.035704 -9.960301 -9.955512 -9.918554 -9.914287 -9.901494 -9.216906 -9.214227 -7.043151 -7.040754 -7.028803 -7.028491 -7.026142 -7.025495 -1.189035 -1.184273 -1.131588 -1.129217 -1.006780 -0.974218 -0.819044 -0.809681 -0.780313 -0.756788 -0.695288 -0.648620 -0.645551 -0.638395 -0.597986 -0.580449 -0.542111 -0.530386 -0.524420 -0.508452 -0.487822 -0.484303 -0.473202 -0.464117 -0.450299 -0.439793 -0.425720 -0.415563 -0.402890 -0.396466 -0.391664 -0.390809 -0.388299 -0.374587 -0.370456 -0.367947 -0.362559 -0.358710 -0.351765 -0.345430 -0.343854 -0.341118 -0.322758 -0.317468 -0.313918 -0.307697 -0.303989 -0.301795 -0.299159 -0.260529 -0.246371 -0.109719 -0.078345 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5.882155 5.892896 5.899265 8.641830 8.720905 22.280437 22.380920 22.417514 22.527038 22.554153 22.597892 22.618060 22.633454 22.663874 41.504314 41.540153 52.902402 52.928146 52.967435 52.984472 217.527713 217.611471 137.016824 137.016855 37.166793 37.166826 37.166347 37.166224 29.116293 29.116328 15.963353 15.963724 15.959386 15.956114 15.953780 15.959070 15.956453 15.956496 15.956297 21.397980 21.398063 20.478467 20.478146 20.497460 20.497817 20.497437 20.498472 3.381508 3.455359 3.863478 3.897423 2.524469 2.573052 2.612271 2.882601 1.601834 1.976721 1.873590 1.347659 2.757078 1.387000 2.045528 2.200489 2.056545 2.326309 2.533814 2.367414 2.090533 2.334514 1.668151 1.982988 1.573517 1.373833 1.654253 1.376570 1.431229 2.561050 3.102276 2.995752 3.006019 3.085941 1.982401 2.915574 1.424254 2.288490 2.258465 2.441414 1.203092 1.528707 1.979155 1.325521 1.677024 2.503329 2.506744 2.500979 2.548009 2.517393 2.374743 2.098756 3.081488 3.114899 3.099031 3.020142 3.240339 3.183409 1.641089 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57.391762 57.407449 57.395728 57.400937 57.395314 57.392512 57.392675 57.388701 105.843202 105.845228 135.439757 135.436117 135.435246 135.434707 561.758103 561.849960 1.812354133164D+03 PT3368.200S 2018-04-23T06:32:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F F F F O O C C C C C C C C C H H H H H H H H H H H H 0.099502 0.111403 -0.098950 -0.066733 -0.072980 -0.093261 -0.418214 -0.203751 0.197882 0.211542 -0.593186 0.247360 -0.734829 -0.713964 -0.720534 -0.067138 -0.107947 0.273883 0.285611 0.228689 0.236244 0.228790 0.244595 0.214989 0.231108 0.224348 0.218220 0.241015 0.396302 0.00000 -24.32193 -18.80579 -18.78990 -10.14780 -10.14729 -10.04966 -10.03570 -9.96030 -9.95551 -9.91855 -9.91429 -9.90149 -9.21691 -9.21423 -7.04315 -7.04075 -7.02880 -7.02849 -7.02614 -7.02550 -1.18903 -1.18427 -1.13159 -1.12922 -1.00678 -0.97422 -0.81904 -0.80968 -0.78031 -0.75679 -0.69529 -0.64862 -0.64555 -0.63839 -0.59799 -0.58045 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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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 0.74387 1.22396 0.97499 1.01050 1.10151 0.89445 1.80263 1.80300 1.78102 0.22714 0.22701 0.22930 0.92333 0.92925 0.64312 0.96138 0.95585 0.53286 0.74387 1.22396 0.97492 1.01064 1.10243 0.88978 1.80279 1.79004 1.79383 0.22707 0.22832 0.22789 0.92609 0.76156 0.81098 0.95835 0.69576 0.75491 1.13104 0.86124 1.02999 0.91672 1.19752 1.30560 1.40134 0.38137 0.43866 0.47223 1.13104 0.86120 1.03463 0.90835 1.21226 1.31246 1.38086 0.37259 0.42752 0.44644 1.13104 0.86121 1.03373 0.90959 1.15023 1.34833 1.40700 0.33413 0.43973 0.48062 1.13104 0.86124 1.03061 0.91511 1.41084 1.35747 1.13656 0.49364 0.45300 0.33433 1.13233 0.85940 0.94368 0.92820 1.16875 1.30922 0.96787 0.35652 0.48456 0.24858 1.13251 0.85917 0.96994 0.88814 1.31943 1.00959 1.04884 0.43953 0.34404 0.22605 1.17438 0.81395 0.72756 0.51633 0.84746 0.85813 0.86759 0.04856 -0.01436 0.01006 1.17447 0.81391 0.73889 0.49675 0.88948 0.84516 0.77200 0.03466 0.01908 0.00157 1.17418 0.81408 0.71597 0.70119 0.84094 0.91491 0.95021 0.06024 0.16812 0.25532 1.17476 0.81366 0.79777 0.38930 0.93376 0.66073 0.81218 0.00943 0.13752 0.00269 1.17426 0.81428 0.72418 0.71543 0.92695 0.85736 0.91982 0.21221 0.12742 0.23133 1.17426 0.81428 0.72468 0.71138 0.93040 0.90432 0.86694 0.21211 0.19077 0.15891 1.17424 0.81428 0.72424 0.70784 0.87348 0.93006 0.90553 0.16382 0.23462 0.16276 1.17496 0.81364 0.78321 0.58560 0.66433 0.82982 0.79394 0.07782 0.11603 0.10541 1.17492 0.81364 0.77223 0.66776 0.78719 0.80255 0.70880 0.09627 0.10644 0.10727 0.50582 0.21266 0.49776 0.21761 0.51314 0.26156 0.50837 0.26052 0.50978 0.26224 0.50909 0.24676 0.51189 0.27111 0.50852 0.26587 0.50943 0.26598 0.51000 0.28011 0.50862 0.25302 0.44644 0.16993 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 F F F F O O C C C C C C C C C H H H H H H H H H H H H 0.034819 0.076820 -0.135705 -0.087341 -0.095606 -0.123834 -0.399102 -0.237249 0.150333 0.214025 -0.595156 0.268175 -0.703224 -0.688053 -0.690869 0.055248 -0.037040 0.281518 0.284626 0.225297 0.231115 0.227982 0.244148 0.217001 0.225606 0.224588 0.209886 0.238364 0.383628 0.00000 2.14416471e+00 9.06015564e-01 -7.95216914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4499 2.3029 -2.0212 6.2522 -113.5895 -115.2643 -117.3683 2.1932 -2.5000 1.6734 1.8179 0.1431 -1.9610 2.1932 -2.5000 1.6734 78.8845 -39.9504 22.9980 17.6162 -11.3134 -3.7776 12.1409 -13.1455 16.9331 -0.9567 -3434.1522 -1311.7101 -1078.1189 108.2751 -18.9891 86.8564 -164.2160 15.3750 -173.0661 -807.3707 -778.2003 -396.4963 -49.3153 1.0502 36.3514 0 -1818.9327165 6.203E-9 6.858E-5 1.3515392,0.1063891,-1.4579283,1.6306264,-1.8586883,1.2441118 C01 [X(C9H12Cl2F4O2)] 2.1441647 0.9060156 -0.7952169 @ 0.000004171 0.000009768 -0.000006302 -0.000027579 -0.000005328 0.000026495 -0.000038923 0.000033988 0.000006990 -0.000047702 -0.000062129 0.000048890 -0.000123360 -0.000006377 0.000010426 -0.000026819 -0.000014611 0.000027561 0.000192554 0.000065969 0.000000016 0.000001461 0.000098306 -0.000025871 -0.000034200 -0.000292473 -0.000173905 0.000009345 -0.000039540 0.000106305 0.000043145 0.000091222 0.000065328 -0.000097808 -0.000050847 0.000126227 -0.000028502 0.000166287 -0.000015823 0.000054416 0.000141134 0.000113266 0.000034842 -0.000009412 0.000020457 0.000020722 -0.000004352 -0.000147947 0.000102082 0.000075451 -0.000126740 0.000048434 0.000030503 -0.000009877 0.000023619 -0.000031780 -0.000063967 -0.000016595 -0.000031613 -0.000003999 0.000024030 -0.000017123 0.000008302 0.000019205 0.000000672 0.000020178 -0.000004837 -0.000028700 0.000000221 -0.000026625 -0.000001014 -0.000027418 0.000001882 0.000006204 -0.000002755 0.000007515 -0.000005226 0.000015356 0.000001126 -0.000008587 -0.000001715 -0.000012261 -0.000019135 0.000008189 -0.000103338 -0.000091256 0.000002113 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000294271 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12Cl2F4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.9947127999999 0 1 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27873.inp" -scrdir="/scratch/" chk=000294271-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 000294271 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 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000442 0.000126 0.074237 0.018053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.9177814395 210 480 210 76 76 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156559 0.000000 2.655408 5.255991 0.000000 2.662046 4.680421 2.259482 0.000000 3.596721 2.656699 4.253205 2.721671 0.000000 3.055175 2.649504 4.370509 3.859324 2.264382 0.000000 4.150314 2.986451 2.862023 2.756037 2.938035 3.662388 0.000000 5.001386 4.683168 3.033357 4.515657 5.279302 5.069970 2.616179 0.000000 4.907254 5.771399 3.746770 5.668312 6.370284 5.293022 4.478502 2.450475 0.000000 2.930569 2.834591 2.429807 2.478765 2.470970 2.466023 1.435390 2.918166 3.965634 0.000000 3.350832 3.330896 2.871382 3.817099 3.789660 2.814241 2.516755 2.428992 2.645506 1.560116 0.000000 4.279711 4.490458 2.871689 4.482881 5.060091 4.347881 2.955299 1.269673 1.534451 2.609726 1.537628 0.000000 5.504776 5.750546 4.960222 6.614962 6.762046 5.260552 5.266992 3.560256 1.558642 4.583052 3.037163 2.526005 0.000000 4.231102 6.534011 3.381616 5.444652 6.553504 5.444786 5.050470 3.437852 1.563332 4.292521 3.205535 2.506684 2.552089 0.000000 6.244934 6.845751 4.609664 6.656046 7.574324 6.721759 5.271304 2.754060 1.546833 5.110613 3.955833 2.522152 2.544533 2.542988 0.000000 1.876758 4.258138 1.426669 1.393660 2.895898 3.150954 2.419319 3.607587 4.378009 1.583831 2.572572 3.289582 5.261952 4.153999 5.498782 0.000000 3.349240 1.859214 3.828209 3.089482 1.400588 1.422504 2.403298 4.309518 5.183302 1.569519 2.542302 3.922016 5.434312 5.527936 6.434654 2.607515 0.000000 2.816641 3.938069 3.079532 4.069480 4.077006 2.623913 3.439160 3.313070 2.749445 2.197602 1.100381 2.197374 2.919885 2.872128 4.251637 2.722305 2.888719 0.000000 4.225566 2.745096 3.937469 4.622018 3.974056 2.816822 2.878604 2.873045 3.110759 2.165397 1.109309 2.125425 3.037032 3.980990 4.324379 3.503585 2.594403 1.772714 0.000000 4.919619 5.288475 4.909294 6.315911 6.203753 4.460803 5.189839 4.008016 2.231269 4.264453 2.733954 2.815828 1.104495 2.811109 3.526445 4.944457 4.874170 2.317257 2.675423 0.000000 6.200893 6.828167 5.722039 7.509600 7.781204 6.189090 6.317420 4.455195 2.181745 5.608007 4.074850 3.478636 1.104566 2.783932 2.762069 6.139053 6.469539 3.812808 4.124231 1.780938 0.000000 6.234407 5.531592 5.547630 7.060960 6.948054 5.533881 5.311284 3.589432 2.215175 4.831358 3.331326 2.801350 1.105373 3.527799 2.803202 5.772568 5.577482 3.489971 3.001914 1.793674 1.785392 0.000000 4.185661 6.866378 2.843499 5.053991 6.594146 5.832360 4.932898 3.372471 2.215680 4.345503 3.590175 2.766569 3.523798 1.103525 2.794888 3.917598 5.732523 3.419662 4.516339 3.835537 3.796660 4.393050 0.000000 3.378409 6.145024 3.240457 5.027774 5.959873 4.676273 4.953020 3.888572 2.234168 3.931562 2.917312 2.791207 2.816735 1.104368 3.525076 3.694522 4.972507 2.249902 3.731262 2.624701 3.151063 3.842341 1.788010 0.000000 5.100871 7.497430 4.423036 6.501103 7.598410 6.342849 6.136939 4.357386 2.181548 5.371001 4.198746 3.462493 2.776060 1.104760 2.759915 5.218770 6.545714 3.772094 4.858318 3.133527 2.550115 3.792748 1.790655 1.786078 0.000000 6.905749 6.681558 5.220663 7.091899 7.751469 6.962614 5.306764 2.759721 2.202676 5.338207 4.198023 2.790117 2.802661 3.517946 1.103938 5.986503 6.570932 4.681316 4.320937 3.834115 3.125934 2.608024 3.813928 4.397247 3.780151 0.000000 6.863363 7.772322 5.422682 7.545637 8.494804 7.467485 6.323399 3.849275 2.180958 6.046998 4.799231 3.480715 2.776770 2.778518 1.104796 6.342866 7.328380 4.906335 5.146697 3.792026 2.534625 3.138614 3.136403 3.796551 2.535644 1.792786 0.000000 6.243774 7.164589 4.249590 6.358884 7.623327 7.056531 5.158267 2.651589 2.200850 5.165052 4.281251 2.776238 3.516031 2.793107 1.102731 5.342043 6.622554 4.655834 4.823100 4.394364 3.779506 3.821483 2.591259 3.821721 3.118920 1.779360 1.793664 0.000000 4.592759 3.629185 2.819548 3.396802 3.927243 4.343438 1.018550 1.698022 3.859334 1.990552 2.484120 2.359321 4.784708 4.588812 4.435039 2.865946 3.226737 3.500202 2.878412 4.914565 5.798278 4.783025 4.436337 4.708380 5.636991 4.415073 5.517592 4.269115 0.000000 C9H12Cl2F4O2 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 0 286.9947127999999 AuxInfo=1/0/N:13,14,15,11,12,9,10,16,17,1,2,3,4,5,6,8,7/E:(1,2,3)(8,9)(10,11)(12,13,14,15)/CRV:5.3,16.1/rA:29ClClFFFFOO1CCCC3CCCCCHHHHHHHHHHHH/rB:;;;;;;;;s7;s10;s8s9s11;s9;s9;s9;s1s3s4s10;s2s5s6s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5034418 0.2895166 0.2418789 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= 9045 NPrTT= 44942 LenC2= 8041 LenP2D= 25569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.73D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1818.50651504379 -1817.42082784131 1.085687202481 -1818.39018831723 -0.969360475920 -1818.86689321897 -0.476704901746 -1818.90271959345 -0.035826374475 -1818.92649834232 -0.023778748877 -1818.93152384026 -0.005025497941 -1818.93237177978 -0.000847939521 -1818.93248418504 -0.000112405254 -1818.93249189567 -0.000007710630 -1818.93269236684 -0.000200471171 -1818.93269253721 -0.000000170373 -1818.93269299562 -0.000000458403 -1818.93269313220 -0.000000136584 -1818.93269317931 -0.000000047109 -1818.93269318438 -0.000000005068 -1818.93269318445 -0.000000000074 -1818.93269318448 -0.000000000034 -1818.93269318445 0.000000000037 -1818.93269318 19 1.812354213071e+03 -7.762692174671e+03 2.401487486976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138713. 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= 22155 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= 1.13D-14 1.11D-09 XBig12= 1.51D+02 3.04D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 6.04D+01 9.90D-01. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 2.80D-01 6.86D-02. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 2.47D-04 2.35D-03. 62 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 8.90D-08 2.60D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 1.40D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 2.52D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.763 -1.388 121.134 2.437 -9.973 115.453 187.503 -1.614 205.274 5.660 -32.176 235.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1809.900S 2018-04-23T06:40:03.000+02:00 -100.73795 -100.73534 -24.32313 -24.32264 -24.32247 -24.32192 -18.80579 -18.78991 -10.14780 -10.14729 -10.04966 -10.03570 -9.96030 -9.95551 -9.91855 -9.91428 -9.90150 -9.21690 -9.21422 -7.04314 -7.04075 -7.02879 -7.02848 -7.02614 -7.02549 -1.18903 -1.18427 -1.13159 -1.12922 -1.00679 -0.97422 -0.81904 -0.80968 -0.78030 -0.75679 -0.69529 -0.64862 -0.64555 -0.63839 -0.59798 -0.58045 -0.54211 -0.53039 -0.52442 -0.50845 -0.48782 -0.48431 -0.47321 -0.46412 -0.45030 -0.43979 -0.42572 -0.41557 -0.40289 -0.39647 -0.39167 -0.39081 -0.38830 -0.37458 -0.37045 -0.36795 -0.36256 -0.35871 -0.35177 -0.34543 -0.34385 -0.34112 -0.32276 -0.31746 -0.31392 -0.30769 -0.30398 -0.30179 -0.29916 -0.26054 -0.24637 -0.10972 -0.07835 -0.07525 -0.00913 -0.00108 0.02021 0.02823 0.04824 0.07976 0.08716 0.09111 0.09420 0.09875 0.10819 0.11337 0.11994 0.13573 0.14273 0.14580 0.15348 0.15851 0.16613 0.17695 0.18359 0.19228 0.19794 0.21250 0.22487 0.24333 0.25215 0.26075 0.26685 0.27580 0.27911 0.28883 0.30420 0.30950 0.31895 0.33847 0.34493 0.35034 0.36248 0.36863 0.38205 0.39887 0.40644 0.42222 0.43764 0.44763 0.46046 0.46582 0.48720 0.51222 0.52040 0.53798 0.56173 0.57667 0.61808 0.63046 0.64394 0.66620 0.67493 0.69189 0.69661 0.71382 0.72754 0.76792 0.80219 0.80895 0.83397 0.84604 0.85128 0.86990 0.88916 0.91335 0.91701 0.92820 0.95028 0.96716 0.98580 0.99309 1.00006 1.02738 1.03175 1.03954 1.05833 1.07695 1.08042 1.08856 1.10219 1.11320 1.12083 1.13928 1.14100 1.15897 1.16994 1.19669 1.20599 1.23046 1.26747 1.29064 1.34608 1.40126 1.65474 1.73211 1.81811 1.88518 1.98157 2.01748 5.86388 5.86947 5.87802 5.88214 5.89291 5.89927 8.64183 8.72091 22.28044 22.38092 22.41752 22.52703 22.55415 22.59789 22.61806 22.63345 22.66388 41.50431 41.54014 52.90240 52.92815 52.96744 52.98447 217.52772 217.61148 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 F F F F O O C C C C C C C C C H H H H H H H H H H H H 0.034852 0.076895 -0.135667 -0.087358 -0.095622 -0.123828 -0.398940 -0.237172 0.150224 0.213266 -0.595042 0.268046 -0.703340 -0.687942 -0.690736 0.055414 -0.036830 0.281504 0.284649 0.225322 0.231155 0.227998 0.244134 0.216937 0.225592 0.224579 0.209896 0.238379 0.383634 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 F F F F O O C C C C C C C C C 0.034852 0.076895 -0.135667 -0.087358 -0.095622 -0.123828 -0.015307 -0.237172 0.150224 0.213266 -0.028889 0.268046 -0.018864 -0.001279 -0.017882 0.055414 -0.036830 0.00000 -2.07022876e+00 -4.61755211e-01 -1.24514130e+00 1.30763019e+02 -1.38766604e+00 1.21134424e+02 2.43707978e+00 -9.97349275e+00 1.15452566e+02 -12.8389 -5.7406 -0.0013 0.0011 0.0017 4.5015 33.4856 35.6916 44.6497 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 32.9999 35.5799 44.5290 59.3630 88.7717 118.2701 134.6078 170.3063 177.0966 192.3189 209.2574 228.0711 238.0120 251.8097 259.5253 267.4495 271.6595 298.5147 310.7854 327.0079 341.4162 357.6524 371.9871 377.3771 379.8451 392.5456 443.1373 471.1958 520.0345 554.7983 569.6015 582.8914 669.1161 718.8522 743.6600 795.9942 841.1974 841.6764 885.6798 927.3102 936.8018 952.6660 955.5870 990.0962 998.0251 1008.2594 1024.9107 1030.8752 1061.9491 1097.7807 1118.4405 1133.1788 1190.9455 1218.1797 1244.0600 1269.8047 1327.6847 1379.3337 1382.7368 1406.9062 1418.8184 1436.0301 1455.5522 1463.2119 1466.4394 1476.2640 1483.6252 1495.3375 1588.2880 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