Gaussian 09 GINC-KIMIK2064 CBGUSER 000287767 EM64L-G09RevD.01 9-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 243.17170319999985 0 1 AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32315.inp" -scrdir="/scratch/" chk=000287767.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 000287767 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 5 5 5 6 7 7 7 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 8 6 9 11 9 32 6 8 10 20 8 12 13 14 21 22 23 15 24 17 25 18 26 16 27 16 28 29 19 30 19 31 1.3327 1.2129 1.4363 1.4533 1.4003 1.3009 1.0141 1.3471 1.5035 1.4893 1.1091 1.4957 1.4029 1.4057 1.4663 1.0975 1.1075 1.0991 1.3644 1.0971 1.396 1.0916 1.3956 1.0948 1.3544 1.0882 1.4365 1.0858 1.0913 1.3991 1.089 1.3985 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 6 6 8 3 3 5 8 8 12 2 2 5 3 3 4 5 5 5 21 21 22 3 3 15 7 7 17 7 7 18 9 9 16 11 11 16 14 14 15 12 12 19 13 13 19 1 1 17 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 11 11 32 8 10 10 5 20 20 12 13 13 5 7 7 4 14 14 21 22 23 22 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 118.4708 121.0165 120.5066 118.9954 119.0379 127.0943 113.7338 126.0426 112.6056 121.2902 121.5893 118.1354 120.2464 121.1768 121.0405 117.7827 116.2727 115.2466 128.4806 112.1653 110.4414 112.5296 106.7034 108.7278 105.9224 121.9075 116.395 121.6779 120.3848 120.1057 119.508 120.4461 119.3331 120.2203 122.435 115.7694 121.7956 119.7528 121.0159 119.2306 120.09 121.6207 118.2887 117.8641 120.8883 121.2476 117.7701 120.8554 121.3739 118.3077 118.4132 123.279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 6 6 9 9 32 32 8 8 10 10 6 6 10 10 6 6 6 8 8 8 12 12 13 13 8 8 13 13 8 8 12 12 3 3 4 4 3 3 24 24 7 7 25 25 7 7 26 26 9 9 27 27 11 11 28 28 12 12 30 30 13 13 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 9 9 9 9 11 11 11 11 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 20 5 20 4 14 4 14 15 24 15 24 3 14 3 20 3 20 2 7 2 7 21 22 23 21 22 23 2 5 2 5 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 15 29 15 29 14 29 14 29 1 18 1 18 1 17 1 17 -143.2604 33.8966 37.6327 -145.2103 -1.7914 178.0761 177.3202 -2.8123 -179.0603 2.5255 1.8509 -176.5633 179.9912 0.1442 179.7748 2.8463 4.2649 -172.6636 -138.7613 41.2103 37.3273 -142.7011 -94.3745 146.7407 28.6044 89.9135 -28.9713 -147.1076 -145.5664 34.462 32.481 -147.4906 178.726 -0.827 0.7193 -178.8337 -179.2539 0.5115 -1.1793 178.5861 1.7535 -178.1775 -178.3983 1.6707 0.3692 -179.2971 178.7001 -0.9662 0.0912 -179.917 179.6469 -0.3613 0.7969 -179.4757 -178.9664 0.761 0.3307 -179.9554 -179.7424 -0.0285 -1.4725 178.8042 178.1998 -1.5235 179.699 -0.4743 -0.2928 179.534 179.8574 0.0309 0.1315 -179.695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8680 LenP2D= 28366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00557 0.01070 0.01256 0.01334 0.01579 0.01723 0.01758 0.01843 0.01898 0.02050 0.02056 0.02083 0.02104 0.02108 0.02113 0.02116 0.02131 0.02132 0.02148 0.02242 0.02282 0.02450 0.02710 0.03310 0.03585 0.04466 0.07017 0.07555 0.14809 0.15871 0.15991 0.15997 0.16000 0.16000 0.16002 0.16016 0.16030 0.16055 0.16107 0.16201 0.16683 0.21875 0.22009 0.22355 0.22795 0.23199 0.23685 0.23939 0.24655 0.24966 0.25001 0.25043 0.25090 0.25205 0.28855 0.32030 0.32635 0.32875 0.33447 0.33867 0.33967 0.34225 0.34462 0.34612 0.34668 0.34879 0.34920 0.35004 0.35125 0.35280 0.35317 0.36862 0.38588 0.39861 0.41139 0.41885 0.42847 0.44685 0.45320 0.45542 0.45991 0.46654 0.48564 0.50251 0.52385 0.53808 0.58492 0.66390 0.90084 RFO step: Lambda=-1.56158314D-07. 1 2 0.00123134 0.00000072 0.00000060 0.00000030 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 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 D70 D71 D72 2.66001 2.41167 2.68271 2.75761 2.64289 2.49415 1.95674 2.60171 2.83549 2.86765 2.06826 2.84718 2.68648 2.68791 2.76438 2.09408 2.08456 2.08468 2.60552 2.05829 2.66708 2.06729 2.65927 2.06768 2.60985 2.06960 2.72583 2.06336 2.06959 2.65476 2.06661 2.66029 2.06665 2.02969 2.13775 2.11247 1.96205 2.06097 2.20377 2.00824 2.22823 1.93567 2.11507 2.15246 2.05107 2.07685 2.08823 2.07312 2.12183 2.03624 2.00753 2.23925 1.96094 1.87982 1.96180 1.86212 1.89236 1.90353 2.13478 2.01757 2.12983 2.10818 2.09534 2.07919 2.11264 2.06532 2.10521 2.13940 2.03039 2.11333 2.07807 2.08436 2.12050 2.09367 2.09859 2.09081 2.06247 2.12491 2.09580 2.05987 2.12759 2.09572 2.06845 2.06873 2.14596 -2.69343 0.34944 0.53430 -2.70602 0.09185 -3.06764 -3.13453 -0.01084 3.07526 -0.01908 0.02380 -3.07054 -3.11369 0.04857 3.13869 0.10493 0.15829 -2.87547 -2.69143 0.45063 0.30682 -2.83430 -1.67654 2.56092 0.46367 1.62201 -0.42372 -2.52096 -2.55377 0.58736 0.50657 -2.63549 3.07371 -0.03457 0.01452 -3.09377 -3.09370 0.04203 -0.02972 3.10600 -0.01537 3.13797 3.10584 -0.02401 -0.01030 -3.12778 3.08103 -0.03645 0.00840 -3.12865 3.11698 -0.02007 0.02113 -3.12416 -3.11446 0.02344 0.02894 -3.12872 -3.12494 0.00058 -0.01597 -3.14156 3.10099 -0.02460 3.13378 -0.01750 -0.01227 3.11963 3.13478 0.00288 -0.00319 -3.13509 0.00002 0.00009 0.00003 -0.00003 0.00000 0.00000 -0.00005 -0.00004 -0.00007 -0.00002 0.00002 -0.00008 -0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00013 0.00009 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00006 0.00006 0.00004 0.00009 -0.00010 0.00002 -0.00003 0.00001 0.00002 0.00008 -0.00006 -0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00004 -0.00001 0.00006 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00008 -0.00002 -0.00014 -0.00001 0.00005 -0.00018 -0.00005 0.00007 -0.00008 -0.00006 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00003 0.00006 -0.00002 -0.00006 0.00003 -0.00008 -0.00002 0.00006 0.00011 -0.00023 0.00010 0.00005 -0.00005 0.00000 -0.00005 0.00007 -0.00002 0.00001 0.00004 -0.00007 0.00005 0.00000 -0.00011 0.00018 -0.00004 -0.00008 0.00002 0.00007 -0.00009 0.00002 -0.00003 0.00000 0.00002 -0.00019 0.00016 0.00001 0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00010 0.00003 0.00007 -0.00012 0.00002 0.00010 -0.00010 -0.00007 0.00017 -0.00121 -0.00142 -0.00093 -0.00114 0.00073 -0.00057 0.00046 -0.00084 0.00000 -0.00004 0.00029 0.00024 -0.00133 0.00018 -0.00053 -0.00029 -0.00023 0.00001 -0.00012 -0.00017 -0.00039 -0.00044 0.00179 0.00153 0.00169 0.00208 0.00183 0.00199 -0.00045 -0.00040 -0.00045 -0.00039 0.00015 0.00033 0.00015 0.00033 -0.00010 -0.00012 -0.00009 -0.00011 0.00093 0.00082 -0.00056 -0.00067 0.00026 0.00005 0.00031 0.00010 -0.00007 -0.00014 -0.00025 -0.00032 -0.00004 -0.00006 -0.00002 -0.00004 -0.00044 -0.00022 -0.00032 -0.00011 -0.00019 -0.00040 0.00003 -0.00018 0.00000 -0.00007 0.00007 0.00000 0.00005 0.00012 0.00007 0.00015 2.66011 2.41179 2.68273 2.75763 2.64291 2.49417 1.95666 2.60169 2.83535 2.86765 2.06831 2.84701 2.68644 2.68799 2.76429 2.09402 2.08454 2.08473 2.60552 2.05826 2.66709 2.06731 2.65925 2.06769 2.60985 2.06957 2.72579 2.06336 2.06959 2.65471 2.06657 2.66026 2.06662 2.02975 2.13773 2.11241 1.96208 2.06089 2.20375 2.00830 2.22835 1.93544 2.11517 2.15251 2.05102 2.07685 2.08818 2.07319 2.12182 2.03625 2.00757 2.23917 1.96099 1.87982 1.96169 1.86230 1.89232 1.90345 2.13479 2.01764 2.12975 2.10821 2.09531 2.07919 2.11266 2.06513 2.10538 2.13941 2.03045 2.11326 2.07807 2.08435 2.12050 2.09367 2.09856 2.09085 2.06236 2.12495 2.09587 2.05975 2.12760 2.09582 2.06835 2.06866 2.14613 -2.69464 0.34802 0.53336 -2.70716 0.09259 -3.06821 -3.13407 -0.01168 3.07526 -0.01913 0.02409 -3.07030 -3.11502 0.04875 3.13816 0.10464 0.15805 -2.87546 -2.69155 0.45046 0.30643 -2.83474 -1.67476 2.56245 0.46536 1.62410 -0.42189 -2.51897 -2.55422 0.58696 0.50612 -2.63589 3.07386 -0.03424 0.01466 -3.09344 -3.09380 0.04190 -0.02982 3.10589 -0.01444 3.13879 3.10528 -0.02468 -0.01004 -3.12773 3.08135 -0.03635 0.00833 -3.12880 3.11674 -0.02039 0.02109 -3.12422 -3.11448 0.02340 0.02851 -3.12894 -3.12526 0.00048 -0.01616 3.14122 3.10102 -0.02479 3.13378 -0.01757 -0.01220 3.11963 3.13483 0.00300 -0.00311 -3.13494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.004827 0.001231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.794874e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 5 5 5 6 7 7 7 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 8 6 9 11 9 32 6 8 10 20 8 12 13 14 21 22 23 15 24 17 25 18 26 16 27 16 28 29 19 30 19 31 1.4076 1.2762 1.4196 1.4593 1.3986 1.3198 1.0355 1.3768 1.5005 1.5175 1.0945 1.5067 1.4216 1.4224 1.4628 1.1081 1.1031 1.1032 1.3788 1.0892 1.4114 1.094 1.4072 1.0942 1.3811 1.0952 1.4424 1.0919 1.0952 1.4048 1.0936 1.4078 1.0936 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 9 9 6 6 8 3 3 5 8 8 12 2 2 5 3 3 4 5 5 5 21 21 22 3 3 15 7 7 17 7 7 18 9 9 16 11 11 16 14 14 15 12 12 19 13 13 19 1 1 17 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 11 11 32 8 10 10 5 20 20 12 13 13 5 7 7 4 14 14 21 22 23 22 23 23 15 24 24 17 25 25 18 26 26 16 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 116.2925 122.4841 121.0357 112.4174 118.0846 126.2669 115.0638 127.6682 110.9057 121.1846 123.327 117.5177 118.995 119.647 118.7809 121.5721 116.6681 115.0232 128.2993 112.3533 107.7058 112.4029 106.6914 108.4243 109.0642 122.3138 115.5981 122.0305 120.79 120.054 119.129 121.0451 118.3341 120.6199 122.5789 116.3326 121.0851 119.0646 119.4251 121.4954 119.9585 120.2404 119.7948 118.1707 121.7485 120.0804 118.0218 121.9017 120.0762 118.5136 118.5296 122.9545 -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 = -0.0001|-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 = 0.0001 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 9 9 11 11 6 6 11 11 6 6 9 9 32 32 8 8 10 10 6 6 10 10 6 6 6 8 8 8 12 12 13 13 8 8 13 13 8 8 12 12 3 3 4 4 3 3 24 24 7 7 25 25 7 7 26 26 9 9 27 27 11 11 28 28 12 12 30 30 13 13 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 9 9 9 9 11 11 11 11 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 20 5 20 4 14 4 14 15 24 15 24 3 14 3 20 3 20 2 7 2 7 21 22 23 21 22 23 2 5 2 5 17 25 17 25 18 26 18 26 16 27 16 27 16 28 16 28 19 30 19 30 19 31 19 31 15 29 15 29 14 29 14 29 1 18 1 18 1 17 1 -154.3221 20.0213 30.613 -155.0436 5.2629 -175.7629 -179.5954 -0.6211 176.1995 -1.0934 1.3638 -175.9291 -178.4013 2.7831 179.8335 6.0122 9.0691 -164.7522 -154.2076 25.8194 17.5794 -162.3936 -96.0587 146.7298 26.5666 92.9344 -24.2771 -144.4403 -146.32 33.6532 29.0242 -151.0026 176.1107 -1.9808 0.8317 -177.2599 -177.2559 2.4079 -1.7031 177.9607 -0.8804 179.7924 177.9516 -1.3756 -0.5899 -179.2083 176.5301 -2.0883 0.4811 -179.2587 178.59 -1.1497 1.2109 -179.0009 -178.4452 1.343 1.6582 -179.2624 -179.0459 0.0335 -0.9149 180.0016 177.6738 -1.4096 179.5524 -1.0026 -0.7033 178.7416 179.6096 0.1648 -0.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.17170319999985 AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.275601 0.000000 7.451317 4.769030 0.000000 7.572303 5.648868 2.340591 0.000000 6.456257 2.370600 2.480815 3.937976 0.000000 6.354101 3.472691 1.436331 2.715857 1.347054 0.000000 4.092340 2.362010 4.383490 5.091142 2.567851 2.990213 0.000000 5.587355 1.212919 3.829853 4.810338 1.503489 2.457871 1.495671 0.000000 8.030499 5.765164 1.453330 1.300926 3.685827 2.483032 5.315004 4.876788 0.000000 7.718119 2.853601 3.091783 4.911111 1.489335 2.540213 3.784249 2.506211 4.378864 0.000000 8.205069 5.391426 1.400267 3.624294 3.043253 2.469114 5.141101 4.503801 2.477711 3.077413 0.000000 3.605179 3.565563 4.306718 5.242823 3.028033 3.147696 1.402887 2.530487 5.293942 4.189314 4.872542 0.000000 3.604354 2.862455 5.533685 5.786498 3.776601 4.124813 1.405689 2.489144 6.264211 4.978407 6.435188 2.435313 0.000000 9.299160 7.064903 2.465737 2.493231 4.886177 3.786377 6.692772 6.202717 1.466260 5.286446 2.792800 6.552249 7.701591 0.000000 9.366886 6.705302 2.417046 4.156498 4.377427 3.727815 6.483984 5.853753 2.861010 4.256536 1.364440 6.150176 7.760471 2.418389 0.000000 9.880825 7.454442 2.818016 3.699226 5.159179 4.254198 7.172357 6.598910 2.472763 5.248166 2.422885 6.906358 8.328979 1.354398 1.436451 0.000000 2.345597 4.741495 5.394757 6.034725 4.397012 4.338431 2.428628 3.808917 6.210562 5.582619 5.985743 1.396038 2.817142 7.437143 7.178498 7.847517 0.000000 2.346366 4.234200 6.423323 6.511090 4.946988 5.096311 2.431419 3.781891 7.059055 6.203265 7.324762 2.819659 1.395591 8.472246 8.609310 9.132978 2.461751 0.000000 1.332708 4.968836 6.328381 6.592912 5.156248 5.145755 2.759640 4.254690 7.003335 6.415695 7.096213 2.394157 2.392078 8.322809 8.319604 8.885799 1.399059 1.398461 0.000000 5.633869 3.734190 2.125504 2.400657 2.143944 1.109082 2.734220 2.678660 2.653183 3.535936 3.344338 2.896506 3.628528 4.080274 4.495086 4.794475 3.856573 4.433979 4.492322 0.000000 7.769675 3.455131 3.539956 5.618744 2.157782 3.119295 4.081060 3.035772 4.945621 1.097511 3.155914 4.196292 5.371070 5.727846 4.277301 5.476539 5.538543 6.484817 6.515964 4.113082 0.000000 8.048841 2.412977 4.073229 5.640805 2.144002 3.365198 4.005901 2.574635 5.256286 1.107481 4.154597 4.678546 5.006662 6.205298 5.284286 6.224162 6.058995 6.319572 6.725528 4.230745 1.769108 0.000000 8.581906 3.727028 2.842321 4.658653 2.163457 2.772009 4.683704 3.405844 3.974339 1.099099 2.683653 5.053328 5.853876 4.668738 3.642122 4.548407 6.430584 7.082852 7.289862 3.838265 1.785260 1.761360 0.000000 7.959933 4.996150 2.128447 4.466789 2.768421 2.640254 4.810284 4.146160 3.447445 2.545218 1.097108 4.482591 6.181215 3.889219 2.153498 3.434492 5.651886 7.087777 6.826759 3.613726 2.292591 3.632975 2.410350 0.000000 4.494000 3.861248 3.748603 5.103665 2.737688 2.823080 2.167027 2.753761 4.889549 3.697873 4.055740 1.091611 3.424487 6.008455 5.298531 6.180503 2.154471 3.911228 3.387915 2.884980 3.516552 4.371194 4.498257 3.562522 0.000000 4.503738 2.606493 5.949354 6.053218 4.054807 4.528832 2.163867 2.672300 6.613472 5.135607 6.906413 3.421656 1.094786 8.067642 8.228281 8.749310 3.911677 2.164317 3.393742 4.094061 5.672090 4.959115 5.964310 6.687451 4.320762 0.000000 9.885116 7.866849 3.437043 2.749296 5.794476 4.645709 7.471460 7.033308 2.172926 6.261656 3.880567 7.372596 8.370241 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13092 0.86136 1.02430 0.90478 1.27967 1.34002 1.32873 0.41069 0.43435 0.44890 1.13244 0.85922 0.97257 0.85058 1.30303 1.06865 1.03333 0.39834 0.22508 0.33277 1.15921 0.83102 0.82915 0.72514 0.99459 1.08595 0.99775 0.14911 0.34949 0.09129 1.15961 0.83060 0.86926 0.75837 1.10558 0.94604 0.92174 0.36511 0.34774 0.07689 1.17434 0.81392 0.75025 0.40127 0.89809 0.80490 0.90524 -0.02268 0.17155 -0.10265 1.17439 0.81400 0.75795 0.50086 0.80275 0.79848 0.98351 0.04716 0.17408 0.11670 1.17431 0.81384 0.75334 0.43966 0.87659 0.91831 0.83473 0.02246 -0.25162 0.10424 1.17451 0.81371 0.78902 0.35171 0.91936 0.84207 0.75502 0.10114 0.09301 0.15926 1.17445 0.81416 0.77882 0.26198 0.88451 0.82323 0.82983 0.13289 0.16610 0.02160 1.17414 0.81428 0.72058 0.73905 0.93437 0.93574 0.88488 0.22813 0.24362 0.17648 1.17439 0.81417 0.76474 0.45410 0.94090 0.79596 0.85550 0.06398 0.16673 0.10311 1.17438 0.81394 0.75530 0.54254 0.88003 0.92646 0.81356 0.16070 0.02698 0.22068 1.17438 0.81399 0.75539 0.54970 0.84950 0.96407 0.80170 0.09000 0.19283 0.15029 1.17433 0.81410 0.75016 0.52256 0.88292 0.81950 0.93474 0.09588 0.18763 0.12772 1.17427 0.81422 0.74339 0.52575 0.89869 0.84622 0.91368 0.01288 0.23314 0.11785 1.17441 0.81411 0.76126 0.49437 0.92796 0.78378 0.90223 0.14134 0.18659 -0.02977 1.17431 0.81413 0.74944 0.53266 0.86845 0.95097 0.83033 0.11046 0.18512 0.17983 1.17431 0.81412 0.74916 0.54637 0.89580 0.90585 0.84664 0.19512 0.04332 0.22388 1.17446 0.81395 0.78786 0.27563 0.80522 0.90073 0.81351 0.05027 -0.06741 0.11040 0.49891 0.20370 0.51211 0.26169 0.50296 0.21244 0.51048 0.24082 0.51359 0.22858 0.51610 0.22847 0.51133 0.21586 0.51548 0.25401 0.51593 0.24804 0.51636 0.24587 0.51180 0.22771 0.51134 0.22617 0.50767 0.25079 -3.4143 2.9580 0.8288 4.5928 -98.8366 -115.3513 -106.2552 -5.8245 -1.9671 8.7241 7.9778 -8.5369 0.5592 -5.8245 -1.9671 8.7241 -88.3562 6.5908 -18.2339 1.4870 -8.3009 -25.4292 -30.3323 -1.2348 -10.8009 16.0718 -5768.4836 -1022.5495 -1084.6988 -215.8762 281.7679 162.3164 205.4902 244.1301 191.3841 -1197.9191 -1151.4762 -379.9459 179.8919 26.5244 23.4167 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 0 243.17170319999985 AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373267 0.000000 7.626472 4.868312 0.000000 7.117207 5.836174 2.366498 0.000000 6.680201 2.403027 2.509890 3.972506 0.000000 6.515866 3.585998 1.419627 2.684451 1.376764 0.000000 4.209983 2.397965 4.383550 4.796653 2.624643 2.990781 0.000000 5.713689 1.276199 3.833638 4.764841 1.500474 2.468188 1.506665 0.000000 7.852693 5.932033 1.459262 1.319850 3.731196 2.445412 5.152324 4.861924 0.000000 8.080358 2.812706 3.149000 5.010952 1.517497 2.582642 3.936833 2.546250 4.495480 0.000000 8.648125 5.435979 1.398557 3.652627 3.072298 2.470609 5.280703 4.535497 2.487938 3.119708 0.000000 3.698658 3.646363 4.273451 4.668612 3.156353 3.092874 1.421626 2.577725 4.948571 4.535207 5.117081 0.000000 3.695837 2.844935 5.621553 5.645456 3.840013 4.225888 1.422382 2.504693 6.228418 5.046635 6.611970 2.450418 0.000000 9.126220 7.245643 2.464798 2.505023 4.949558 3.750862 6.557159 6.206933 1.462844 5.447673 2.802002 6.250958 7.675524 0.000000 9.764426 6.796039 2.432814 4.204014 4.440427 3.738328 6.607156 5.907815 2.889347 4.362796 1.378784 6.342266 7.930285 2.444921 0.000000 9.984942 7.609893 2.828253 3.739534 5.235291 4.245670 7.167789 6.638929 2.494588 5.406552 2.431877 6.843497 8.404702 1.381072 1.442448 0.000000 2.417214 4.806045 5.422998 5.402809 4.550629 4.347140 2.463146 3.864248 5.862299 5.945460 6.322656 1.411356 2.833798 7.118794 7.457322 7.817062 0.000000 2.419929 4.225925 6.538590 6.259946 5.048835 5.213853 2.463326 3.814054 6.974089 6.344730 7.587032 2.837703 1.407227 8.396370 8.851180 9.216382 2.471232 0.000000 1.407617 5.001111 6.419603 6.123076 5.297815 5.226607 2.802371 4.306364 6.782450 6.685776 7.427976 2.416110 2.413195 8.117861 8.610074 8.923154 1.404839 1.407765 0.000000 5.699145 3.877126 2.078959 2.223206 2.157273 1.094477 2.665381 2.680589 2.505608 3.557584 3.344320 2.638722 3.743478 3.936674 4.478754 4.714949 3.684786 4.539166 4.479281 0.000000 8.372358 3.362680 3.600081 5.706050 2.193135 3.178632 4.373297 3.109475 5.041864 1.108137 3.214932 4.759200 5.567869 5.857299 4.379340 5.609446 6.148293 6.798407 7.007526 4.179919 0.000000 8.262516 2.294020 4.120564 5.733919 2.130217 3.376699 4.060001 2.557526 5.379562 1.103099 4.198330 4.934731 4.931551 6.397347 5.412875 6.419077 6.309645 6.305336 6.856229 4.205006 1.773971 0.000000 8.867624 3.729418 2.904456 4.795561 2.189929 2.796899 4.772921 3.430207 4.135271 1.103166 2.713269 5.316727 5.869438 4.897398 3.767645 4.761925 6.714612 7.158989 7.484700 3.823614 1.793784 1.796873 0.000000 8.625289 4.950853 2.111546 4.477222 2.753819 2.640452 5.059609 4.173419 3.442506 2.487755 1.089199 4.965099 6.424525 3.888916 2.163421 3.439057 6.250336 7.468018 7.358091 3.651418 2.284612 3.576969 2.293224 0.000000 4.579104 3.979172 3.646461 4.435336 2.888757 2.683510 2.185297 2.814887 4.442443 4.162907 4.304991 1.093964 3.444981 5.618022 5.478978 6.059172 2.166062 3.931328 3.407349 2.480127 4.226178 4.769336 4.880050 4.127658 0.000000 4.592766 2.537551 6.052529 6.104492 4.072075 4.653569 2.167412 2.664487 6.691465 5.069804 7.018101 3.433413 1.094168 8.145527 8.353231 8.858999 3.927518 2.178532 3.415532 4.295708 5.688117 4.731062 5.865012 6.793819 4.338609 0.000000 9.509350 8.094549 3.448395 2.767287 5.875318 4.617904 7.273429 7.043184 2.181891 6.454935 3.896961 6.936607 8.293807 1.095184 3.449274 2.160707 7.668310 8.912259 8.600627 4.613119 6.920268 7.362409 5.892401 4.983286 6.380329 8.772891 0.000000 10.582077 7.380261 3.411754 5.294514 5.109151 4.607152 7.361823 6.579654 3.980859 4.776587 2.138339 7.086074 8.720586 3.439261 1.091885 2.217772 8.223440 9.672999 9.419622 5.429851 4.582870 5.801271 4.170517 2.493279 6.161322 9.127062 4.363080 0.000000 10.963658 8.683634 3.923335 4.648131 6.312263 5.340733 8.254915 7.728168 3.485281 6.397229 3.420989 7.888223 9.491528 2.151809 2.202273 1.095180 8.817211 10.278518 9.943836 5.787838 6.543782 7.401872 5.692478 4.348242 7.077523 9.950295 2.498105 2.557250 0.000000 2.640985 5.770949 5.765172 5.727912 5.249108 4.886651 3.463544 4.766093 6.112892 6.615263 6.577293 2.193675 3.926975 7.232015 7.590851 7.892024 1.093603 3.452200 2.170163 4.236574 6.709961 7.096232 7.339408 6.550543 2.519519 5.020671 7.731794 8.320532 8.826421 0.000000 2.644121 4.912687 7.523434 7.088061 5.995099 6.195659 3.464246 4.695548 7.894204 7.237852 8.607695 3.931015 2.191551 9.326151 9.872409 10.199195 3.451801 1.093626 2.172771 5.497981 7.735263 7.091113 8.042288 8.498437 5.024567 2.542602 9.789552 10.711028 11.259362 4.338069 0.000000 7.583330 6.811761 3.275297 1.035460 5.006039 3.717481 5.687807 5.755012 1.963805 6.016530 4.446855 5.496039 6.429715 2.628778 4.758528 3.996306 6.064264 6.914293 6.721836 3.197820 6.712756 6.729556 5.732453 5.359509 5.297064 6.893645 2.455349 5.841220 4.733362 6.300364 7.675609 0.000000 0.6495998 0.1931744 0.1626783 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8649 LenP2D= 28244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -862.465531072764 -862.566513451560 -0.100982378795 -862.645493942867 -0.078980491307 -862.037225040402 0.608268902465 -862.772465693264 -0.735240652862 -862.807162076430 -0.034696383166 -862.816722832883 -0.009560756453 -862.817253138065 -0.000530305182 -862.817346086361 -0.000092948297 -862.817360901471 -0.000014815109 -862.817450672379 -0.000089770908 -862.817450512964 0.000000159414 -862.817450989210 -0.000000476246 -862.817451081609 -0.000000092400 -862.817451126079 -0.000000044470 -862.817451127394 -0.000000001315 -862.817451127486 -0.000000000092 -862.817451127530 -0.000000000044 -862.817451127537 -0.000000000007 -862.817451128 19 8.594526867406e+02 -4.624508711550e+03 1.596841851906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34329325e+00 1.16377090e+00 3.26073892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039485562 0.032727332 -0.029270794 0.022633449 -0.070881011 0.034090854 0.000113984 -0.001396733 0.007480040 0.021672991 -0.009155045 0.001856250 0.011639812 -0.004111196 0.015107945 -0.008729545 0.013955907 -0.029095487 -0.006544120 -0.008008249 0.001297714 -0.020495849 0.064597014 -0.033648452 -0.002716890 0.004998820 0.001973161 -0.010263186 -0.014571916 0.009993794 0.013777422 -0.004308725 0.002874738 -0.006572918 0.006228677 0.002733890 0.004059769 -0.009468030 -0.000553297 0.010900362 -0.010031793 -0.017036376 -0.011512546 0.005654416 0.002889372 -0.009579987 0.009159034 0.016554525 -0.000853433 0.003889838 0.001646514 0.001639473 -0.005860196 -0.000579995 -0.025452862 -0.019210976 0.018671393 -0.006819972 -0.001163300 0.007654036 0.000193868 0.004468904 0.004838298 0.002473362 0.002318800 -0.002774845 -0.004068433 0.002393744 0.000488127 -0.001558091 -0.000836174 -0.004788331 -0.001578684 0.000384996 0.000516475 -0.001112499 0.000137800 0.000759231 -0.002407531 -0.000444547 -0.004027179 0.001408660 0.001850778 0.005022898 -0.002931034 0.000355671 -0.001891021 0.002329234 0.003224755 -0.001322469 0.002859492 0.001423043 -0.002465946 -0.011989863 0.001678361 -0.008995061 0.070881011 0.015173054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -862.834978617080 -862.835066476180 -0.000087859100 -862.835064872950 0.000001603230 -862.835066919459 -0.000002046510 -862.835197357380 -0.000130437921 -862.835197396751 -0.000000039371 -862.835197520004 -0.000000123253 -862.835197608930 -0.000000088927 -862.835197643812 -0.000000034881 -862.835197645162 -0.000000001350 -862.835197645231 -0.000000000069 -862.835197645222 0.000000000009 -862.835197645224 -0.000000000002 -862.835197645 13 8.586134208470e+02 -4.600137272626e+03 1.585155944676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.279964 -18.749320 -14.083814 -13.976893 -10.000999 -9.992760 -9.988683 -9.968272 -9.955679 -9.938036 -9.933819 -9.930454 -9.929237 -9.929231 -9.927203 -9.926368 -9.926009 -9.924657 -9.898682 -1.108587 -0.943130 -0.928291 -0.819867 -0.799985 -0.773221 -0.735703 -0.699866 -0.699769 -0.692786 -0.648412 -0.611667 -0.601008 -0.576774 -0.569477 -0.547246 -0.507111 -0.490898 -0.474876 -0.470161 -0.462717 -0.444112 -0.432496 -0.428393 -0.418588 -0.410940 -0.403631 -0.397516 -0.396615 -0.380872 -0.379296 -0.372088 -0.357764 -0.352187 -0.350334 -0.340466 -0.333313 -0.325654 -0.314181 -0.309443 -0.301581 -0.294536 -0.247984 -0.237066 -0.232877 -0.219394 -0.203563 -0.188015 -0.110679 -0.080510 -0.057859 -0.042653 -0.031169 0.015949 0.044461 0.065711 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1.201767 1.238224 1.275604 1.338863 1.360006 1.420086 1.450522 1.485395 1.526679 1.667480 1.923450 22.257196 22.337756 22.441967 22.466779 22.519202 22.533786 22.551750 22.575693 22.624343 22.629601 22.644272 22.673596 22.712487 22.719248 22.757557 31.472631 31.545959 41.550206 52.983721 37.167875 29.117268 22.045466 22.047591 15.957629 15.957559 15.955608 15.955501 15.954190 15.955903 15.955131 15.954271 15.954034 15.954407 15.954412 15.955049 15.954273 15.954616 15.955484 3.670868 2.579610 1.882756 1.944803 1.573290 1.565580 1.672235 1.669817 1.733833 1.733609 1.551846 1.630185 1.552795 1.581083 1.719062 1.636275 1.353721 1.670106 1.615295 1.511539 1.629277 1.514198 1.318525 1.440612 1.391557 1.339758 1.309401 1.677903 1.600339 1.593049 1.306499 1.441521 1.737665 1.354362 1.696580 1.919394 1.582811 1.591845 1.679819 2.079325 1.332126 1.213141 1.157244 1.370821 1.734908 1.816818 2.341333 1.581306 1.694248 1.699786 1.411434 1.620830 1.684039 1.835396 2.462288 1.829505 1.575404 1.366989 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3.068621 2.753423 2.774202 2.832875 2.948743 3.723401 3.845961 5.145341 6.418221 57.408581 57.405485 57.409043 57.404474 57.404728 57.397745 57.407346 57.403827 57.394667 57.398324 57.393187 57.397555 57.388224 57.390926 57.383466 80.070955 80.067207 105.844415 135.434994 8.586134208470D+02 PT3418.900S Mon Apr 9 11:42:43 2018 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 F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.163729 -0.176012 -0.212706 -0.380926 0.205780 -0.169867 0.314143 0.001204 0.112420 -0.851275 -0.133570 -0.314586 -0.341852 -0.309536 -0.280087 -0.156287 -0.395700 -0.394567 0.335380 0.297386 0.226201 0.284603 0.248700 0.257822 0.255430 0.272810 0.230508 0.236037 0.237767 0.260488 0.262483 0.241538 0.00000 -9.99276 -9.98868 -9.96827 -9.95568 -9.93804 -9.93382 -9.93045 -9.92924 -9.92923 -9.92720 -9.92637 -9.92601 -9.92466 -9.89868 -1.10859 -0.94313 -0.92829 -0.81987 -0.79998 -0.77322 -0.73570 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9918 2.7463 0.5612 5.7250 -99.7948 -113.7290 -109.1953 -7.6302 -2.1441 6.4306 7.7782 -6.1559 -1.6223 -7.6302 -2.1441 6.4306 -107.6249 -8.7185 -19.4317 3.8596 -7.0279 -9.8380 -51.9177 4.0924 -15.8979 25.2986 -5814.6636 -899.7935 -1302.5320 -227.8610 403.7241 216.9106 275.7930 351.3360 286.5284 -1182.4803 -1231.4783 -413.6013 192.7909 69.1625 26.1366 0 -862.8351976 4.582E-9 4.066E-5 5.7829016,-4.5767795,-1.2061221,-5.6728564,-1.5940946,4.7810171 C01 [X(C15H13F1N2O1)] -1.9639347 1.0804663 0.2207844 @ 0.000015121 0.000009793 -0.000013115 0.000020512 -0.000065645 0.000054346 -0.000069961 -0.000068287 -0.000077372 -0.000034758 -0.000012159 -0.000049915 0.000053616 0.000014017 0.000001194 0.000074511 -0.000019343 0.000080254 -0.000108451 0.000021655 0.000049803 -0.000020458 0.000090793 -0.000087326 0.000036527 0.000169917 0.000032505 0.000012016 0.000038536 0.000020701 0.000021744 -0.000010549 0.000006380 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AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000287767 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.17170319999985 0 1 AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-588.inp" -scrdir="/scratch/" chk=000287767-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 000287767 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000200 0.000055 0.040052 0.012438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.419835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.5327297715 216 508 216 67 67 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 32 32 32 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 0 243.17170319999985 AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.373267 0.000000 7.626472 4.868311 0.000000 7.117207 5.836174 2.366498 0.000000 6.680200 2.403027 2.509890 3.972505 0.000000 6.515865 3.585999 1.419626 2.684450 1.376764 0.000000 4.209982 2.397965 4.383550 4.796653 2.624642 2.990782 0.000000 5.713688 1.276199 3.833638 4.764841 1.500474 2.468189 1.506665 0.000000 7.852693 5.932033 1.459263 1.319849 3.731196 2.445412 5.152324 4.861924 0.000000 8.080357 2.812707 3.148999 5.010952 1.517498 2.582642 3.936834 2.546251 4.495480 0.000000 8.648124 5.435979 1.398558 3.652626 3.072298 2.470609 5.280703 4.535497 2.487938 3.119708 0.000000 3.698657 3.646363 4.273451 4.668613 3.156352 3.092875 1.421626 2.577724 4.948572 4.535207 5.117081 0.000000 3.695837 2.844935 5.621553 5.645456 3.840013 4.225888 1.422382 2.504693 6.228418 5.046635 6.611969 2.450418 0.000000 9.126220 7.245643 2.464799 2.505023 4.949559 3.750862 6.557160 6.206934 1.462845 5.447674 2.802003 6.250959 7.675525 0.000000 9.764425 6.796038 2.432814 4.204013 4.440427 3.738327 6.607155 5.907815 2.889347 4.362796 1.378784 6.342266 7.930285 2.444921 0.000000 9.984941 7.609892 2.828252 3.739533 5.235290 4.245669 7.167789 6.638929 2.494588 5.406551 2.431876 6.843496 8.404702 1.381072 1.442447 0.000000 2.417214 4.806045 5.422997 5.402809 4.550628 4.347139 2.463146 3.864248 5.862299 5.945459 6.322655 1.411356 2.833798 7.118794 7.457321 7.817062 0.000000 2.419929 4.225925 6.538591 6.259947 5.048835 5.213854 2.463327 3.814054 6.974089 6.344730 7.587032 2.837703 1.407227 8.396371 8.851180 9.216382 2.471232 0.000000 1.407616 5.001111 6.419603 6.123076 5.297815 5.226608 2.802371 4.306364 6.782451 6.685777 7.427976 2.416110 2.413196 8.117862 8.610074 8.923154 1.404839 1.407766 0.000000 5.699145 3.877126 2.078959 2.223206 2.157272 1.094476 2.665381 2.680588 2.505608 3.557583 3.344320 2.638722 3.743478 3.936674 4.478753 4.714948 3.684786 4.539166 4.479281 0.000000 8.372357 3.362680 3.600080 5.706050 2.193136 3.178632 4.373297 3.109475 5.041864 1.108136 3.214931 4.759200 5.567869 5.857299 4.379340 5.609445 6.148293 6.798407 7.007526 4.179918 0.000000 8.262516 2.294019 4.120563 5.733918 2.130216 3.376699 4.060001 2.557527 5.379562 1.103099 4.198329 4.934730 4.931551 6.397347 5.412875 6.419076 6.309644 6.305336 6.856229 4.205005 1.773971 0.000000 8.867624 3.729417 2.904457 4.795562 2.189930 2.796900 4.772922 3.430207 4.135272 1.103166 2.713270 5.316728 5.869438 4.897400 3.767645 4.761925 6.714612 7.158989 7.484700 3.823615 1.793784 1.796872 0.000000 8.625289 4.950853 2.111546 4.477222 2.753820 2.640453 5.059610 4.173420 3.442507 2.487755 1.089199 4.965099 6.424526 3.888918 2.163421 3.439057 6.250336 7.468018 7.358091 3.651419 2.284612 3.576968 2.293225 0.000000 4.579103 3.979172 3.646461 4.435336 2.888757 2.683510 2.185298 2.814887 4.442443 4.162907 4.304991 1.093964 3.444982 5.618023 5.478978 6.059172 2.166062 3.931329 3.407349 2.480127 4.226179 4.769336 4.880050 4.127658 0.000000 4.592765 2.537551 6.052528 6.104491 4.072074 4.653569 2.167412 2.664486 6.691464 5.069803 7.018100 3.433413 1.094168 8.145528 8.353230 8.858998 3.927517 2.178532 3.415532 4.295707 5.688117 4.731061 5.865012 6.793819 4.338608 0.000000 9.509349 8.094549 3.448396 2.767287 5.875318 4.617904 7.273429 7.043184 2.181891 6.454936 3.896961 6.936608 8.293807 1.095184 3.449274 2.160708 7.668310 8.912260 8.600627 4.613120 6.920268 7.362409 5.892402 4.983287 6.380329 8.772891 0.000000 10.582077 7.380261 3.411755 5.294513 5.109151 4.607153 7.361824 6.579655 3.980860 4.776587 2.138340 7.086074 8.720587 3.439262 1.091886 2.217771 8.223440 9.673000 9.419622 5.429852 4.582870 5.801271 4.170518 2.493279 6.161323 9.127062 4.363080 0.000000 10.963658 8.683634 3.923336 4.648130 6.312263 5.340732 8.254915 7.728168 3.485281 6.397229 3.420989 7.888223 9.491529 2.151808 2.202273 1.095181 8.817211 10.278518 9.943836 5.787838 6.543782 7.401871 5.692479 4.348242 7.077523 9.950294 2.498105 2.557250 0.000000 2.640984 5.770949 5.765172 5.727912 5.249107 4.886651 3.463544 4.766092 6.112892 6.615262 6.577292 2.193674 3.926975 7.232015 7.590850 7.892023 1.093603 3.452200 2.170163 4.236573 6.709960 7.096231 7.339408 6.550543 2.519518 5.020670 7.731793 8.320532 8.826420 0.000000 2.644121 4.912687 7.523433 7.088061 5.995098 6.195659 3.464245 4.695547 7.894203 7.237852 8.607695 3.931014 2.191551 9.326151 9.872408 10.199194 3.451801 1.093625 2.172771 5.497980 7.735263 7.091112 8.042287 8.498436 5.024567 2.542601 9.789552 10.711028 11.259362 4.338069 0.000000 7.583330 6.811761 3.275297 1.035460 5.006039 3.717481 5.687807 5.755012 1.963804 6.016531 4.446855 5.496040 6.429716 2.628778 4.758528 3.996306 6.064264 6.914293 6.721836 3.197821 6.712756 6.729556 5.732454 5.359509 5.297064 6.893645 2.455348 5.841221 4.733361 6.300364 7.675609 0.000000 C15H13FN2O 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 0 243.17170319999985 AuxInfo=1/0/N:10,16,15,14,12,13,17,18,11,6,5,7,19,9,8,1,4,3,2/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.1/rA:32FO1NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s5;;s2s5s7;s3s4;s5;s3;s7;s7;s9;s11;s14s15;s12;s13;s1s17s18;s6;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6495999 0.1931744 0.1626783 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= 9870 NPrTT= 51159 LenC2= 8649 LenP2D= 28244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.25D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -862.497326502012 -862.468712347728 0.028614154284 -861.392252158443 1.076460189284 -862.633795216542 -1.241543058099 -862.726763641297 -0.092968424755 -862.818443613996 -0.091679972699 -862.831127548783 -0.012683934787 -862.834510242414 -0.003382693631 -862.835032263505 -0.000522021091 -862.835092854301 -0.000060590796 -862.835100680069 -0.000007825768 -862.835232171124 -0.000131491055 -862.835232152514 0.000000018610 -862.835232317189 -0.000000164674 -862.835232518841 -0.000000201652 -862.835232552727 -0.000000033887 -862.835232554457 -0.000000001730 -862.835232554542 -0.000000000085 -862.835232554544 -0.000000000002 -862.835232554543 0.000000000000 -862.835232555 20 8.586131895189e+02 -4.600136876009e+03 1.585155724164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 7.06D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 2.64D+02 2.13D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 8.24D-01 7.66D-02. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 4.62D-04 2.37D-03. 80 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 9.12D-08 2.73D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 8.05D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.41D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.545 16.317 194.226 25.023 -7.896 124.303 490.373 51.551 474.124 80.754 -25.274 258.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2140.900S Mon Apr 9 11:51:46 2018 -24.27996 -18.74931 -14.08382 -13.97690 -10.00100 -9.99278 -9.98868 -9.96828 -9.95568 -9.93805 -9.93382 -9.93045 -9.92925 -9.92923 -9.92720 -9.92638 -9.92601 -9.92466 -9.89868 -1.10859 -0.94313 -0.92829 -0.81987 -0.80000 -0.77323 -0.73570 -0.69986 -0.69977 -0.69279 -0.64841 -0.61167 -0.60101 -0.57677 -0.56948 -0.54725 -0.50712 -0.49091 -0.47488 -0.47016 -0.46272 -0.44411 -0.43250 -0.42840 -0.41859 -0.41094 -0.40364 -0.39752 -0.39661 -0.38087 -0.37930 -0.37209 -0.35776 -0.35219 -0.35033 -0.34047 -0.33331 -0.32565 -0.31418 -0.30944 -0.30158 -0.29455 -0.24798 -0.23707 -0.23288 -0.21940 -0.20356 -0.18802 -0.11068 -0.08051 -0.05786 -0.04266 -0.03118 0.01595 0.04445 0.06570 0.06996 0.07282 0.09049 0.09387 0.10161 0.10493 0.11537 0.12617 0.13210 0.13628 0.14019 0.14630 0.15181 0.15963 0.16635 0.17282 0.19146 0.19413 0.19921 0.20277 0.20947 0.22153 0.22568 0.23668 0.24595 0.25398 0.25917 0.26310 0.26928 0.27199 0.28808 0.29613 0.29867 0.30886 0.31602 0.31945 0.32376 0.33125 0.33827 0.34449 0.34903 0.35037 0.35695 0.36127 0.36776 0.37304 0.37993 0.38305 0.38806 0.39492 0.39941 0.40772 0.41402 0.41888 0.42292 0.42661 0.42940 0.45064 0.46146 0.47685 0.48475 0.48905 0.50102 0.50630 0.51521 0.52453 0.53962 0.54476 0.56352 0.56839 0.57860 0.60195 0.60491 0.60975 0.62815 0.64943 0.65390 0.66370 0.68492 0.70699 0.72297 0.75463 0.79548 0.79833 0.83135 0.85375 0.87483 0.87740 0.88191 0.88752 0.89956 0.90922 0.92167 0.92622 0.93227 0.95067 0.95714 0.96456 0.98213 1.02076 1.02497 1.03935 1.06258 1.07675 1.08560 1.09871 1.12387 1.12880 1.14468 1.18210 1.19718 1.20177 1.23823 1.27560 1.33887 1.36000 1.42008 1.45052 1.48541 1.52668 1.66749 1.92344 22.25719 22.33775 22.44197 22.46677 22.51920 22.53377 22.55175 22.57570 22.62434 22.62959 22.64427 22.67359 22.71248 22.71925 22.75756 31.47263 31.54595 41.55021 52.98372 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 F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.200349 -0.237949 -0.213570 -0.389747 0.180772 -0.163261 0.304160 0.035415 0.133667 -0.828099 -0.144405 -0.323364 -0.338260 -0.305544 -0.271048 -0.160765 -0.371058 -0.370479 0.324486 0.314138 0.223995 0.291229 0.239723 0.271660 0.261121 0.276194 0.226779 0.236043 0.238946 0.258484 0.260074 0.241012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O N N C C C C C C C C C C C C C C C -0.200349 -0.237949 -0.213570 -0.148735 0.180772 0.150877 0.304160 0.035415 0.133667 -0.073152 0.127255 -0.062244 -0.062066 -0.078765 -0.035004 0.078181 -0.112574 -0.110405 0.324486 0.00000 -2.01138319e+00 -6.23179718e-01 -7.99741886e-01 2.76545322e+02 1.63173072e+01 1.94225890e+02 2.50226483e+01 -7.89562234e+00 1.24303159e+02 -3.9856 -0.0002 0.0004 0.0007 5.6671 11.4135 25.9556 40.7211 50.3871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9178 40.6946 50.3777 69.8310 83.5939 108.5677 133.3962 178.6826 197.5333 225.8098 269.0509 286.9658 304.9144 336.2790 367.4154 378.6100 406.3728 416.3560 461.0445 489.4390 492.9103 514.1778 524.5042 554.0196 577.0289 611.0665 626.6582 686.6978 703.9506 718.0784 735.2503 754.5858 769.8424 791.9573 806.4778 821.6223 830.5073 848.9034 855.6147 898.5412 921.0799 934.9998 960.8084 973.3112 975.9659 999.6294 1004.3225 1018.4412 1039.0298 1042.5062 1106.1044 1107.4042 1156.1181 1159.6423 1165.8910 1201.1474 1217.6821 1269.8781 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