Gaussian 09 GINC-KIMIK2031 CBGUSER 000221815 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:9,10,17,16,14,11,12,6,13,7,8,15,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:34OOOO1NCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s7;s6;s6;s7;s8;s3s12;s11s13;s1s4s5;s2;s3;s6;s9;s9;s9;s10;s10;s10;s11;s5;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11253.inp" -scrdir="/scratch/" chk=000221815.chk nprocshared=4 mem=7GB #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 000221815 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 16 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 16 16 16 17 17 17 6 15 8 16 13 17 15 7 15 26 9 10 18 8 11 12 19 20 21 22 23 24 14 25 13 27 14 28 29 30 31 32 33 34 1.4852 1.3819 1.3772 1.4497 1.3763 1.4489 1.2165 1.4307 1.3902 1.0259 1.5178 1.5189 1.1131 1.4326 1.3967 1.3876 1.0952 1.1009 1.0971 1.0955 1.0981 1.0984 1.4013 1.0991 1.4127 1.0849 1.3958 1.0844 1.0942 1.0942 1.0977 1.0977 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 8 13 7 7 15 1 1 1 9 9 10 5 5 8 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 7 7 14 8 8 13 3 3 12 11 11 13 1 1 4 2 2 2 29 29 30 3 3 3 32 32 33 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 15 16 17 15 26 26 9 10 18 10 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 13 27 27 12 14 14 13 28 28 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 116.5096 117.7798 117.7375 123.9106 116.9934 118.9721 108.0493 101.8874 107.0048 114.3621 111.9677 112.6951 117.7845 123.5437 118.6699 113.247 125.3402 121.4128 111.6782 110.7881 111.7395 107.5406 107.7808 107.0922 111.2661 111.1866 111.4891 108.1588 107.8933 106.6463 120.8841 119.7771 119.3387 117.9214 123.0476 119.031 112.1432 125.7866 122.0702 119.0416 119.1033 121.8551 123.6402 107.3775 128.9818 110.1669 110.171 101.6618 111.9597 111.2105 111.2144 101.7635 110.3043 110.2938 111.0497 111.0557 111.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 6 6 16 16 8 8 8 17 17 13 13 13 15 15 26 26 7 7 26 26 1 1 1 10 10 10 18 18 18 1 1 1 9 9 9 18 18 18 5 5 11 11 5 5 8 8 2 2 7 7 7 7 25 25 8 8 27 27 3 3 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 15 15 8 8 16 16 16 13 13 17 17 17 7 7 7 7 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 9 10 18 4 5 7 12 29 30 31 12 14 32 33 34 8 11 8 11 1 4 1 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 12 2 12 14 25 14 25 13 27 13 27 13 28 13 28 3 14 3 14 11 28 11 28 77.3863 -161.8194 -43.3503 3.2298 -176.5386 -179.9953 0.0403 61.9996 -62.0098 179.9918 -179.9262 0.0681 179.9223 62.0021 -62.1551 175.5832 -4.9288 -0.3192 179.1688 -176.5156 3.7325 -0.6892 179.5588 172.3709 -67.7741 51.5548 59.703 179.558 -61.1131 -70.0407 49.8143 169.1432 -179.82 59.5479 -59.3191 -63.5312 175.8366 56.9697 65.8508 -54.7813 -173.6483 -0.5466 179.4194 179.9397 -0.0943 -179.4665 0.6589 0.0173 -179.8573 -179.9395 0.0156 0.0988 -179.9461 0.0502 -179.935 179.9253 -0.0599 179.9658 -0.0288 0.0088 -179.9858 179.9609 -0.0543 -0.0453 179.9395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8027 LenP2D= 25731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.58D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.00514 0.00565 0.01035 0.01045 0.01203 0.01477 0.01724 0.01795 0.01853 0.01906 0.01984 0.01994 0.02005 0.02030 0.02068 0.02096 0.02097 0.02119 0.02149 0.04137 0.05124 0.05603 0.05692 0.05766 0.05774 0.06743 0.07617 0.09917 0.10001 0.10584 0.10590 0.15143 0.15849 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16068 0.16669 0.16802 0.19259 0.22387 0.22696 0.23329 0.24465 0.24658 0.24854 0.25000 0.25000 0.25004 0.25330 0.27469 0.30443 0.30639 0.32282 0.33100 0.33544 0.33819 0.33878 0.33923 0.33937 0.33976 0.34139 0.34215 0.34282 0.34332 0.34344 0.34369 0.34584 0.34896 0.35449 0.35609 0.38311 0.38875 0.39167 0.40586 0.42889 0.43218 0.44008 0.45527 0.45668 0.47321 0.48150 0.49326 0.49854 0.52542 0.87165 RFO step: Lambda=-1.81273223D-06. 1 2 3 0.00232118 0.00000836 0.00000000 0.00000429 0.00000260 0.00000260 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 2.83995 2.66410 2.66334 2.76512 2.66024 2.76548 2.38283 2.67828 2.60696 1.93527 2.90262 2.89296 2.09022 2.70405 2.66414 2.65088 2.08940 2.08376 2.08752 2.08821 2.08479 2.08690 2.67476 2.06372 2.68062 2.06468 2.66867 2.06566 2.09145 2.09151 2.07830 2.07877 2.09313 2.09322 2.02258 2.05493 2.04282 2.22143 2.01974 2.04195 1.90484 1.83576 1.86815 1.98874 1.91718 1.94339 2.02818 2.18383 2.07118 1.99105 2.17808 2.11406 1.91961 1.92988 1.92775 1.88945 1.89138 1.90490 1.91773 1.93356 1.93149 1.89453 1.89213 1.89344 2.10718 2.07065 2.10536 2.08231 2.13574 2.06513 1.99885 2.18290 2.10143 2.09021 2.07384 2.11914 2.17230 1.88671 2.22415 1.93714 1.93745 1.83855 1.91404 1.91775 1.91775 1.83610 1.94329 1.94330 1.91509 1.91496 1.90988 1.42321 -2.71954 -0.65076 0.04695 -3.10125 -3.13847 0.00374 1.06742 -1.06607 -3.14100 3.14124 -0.00012 3.14013 1.06675 -1.06984 3.12911 -0.01455 -0.00002 3.13951 -3.12433 0.01041 0.00467 3.13940 3.10744 -1.08989 1.02053 1.06154 -3.13579 -1.02537 -1.13260 0.95325 3.06367 3.11514 1.02186 -1.07906 -1.08261 3.10729 1.00637 1.09763 -0.99566 -3.09657 -0.00066 3.14034 -3.14033 0.00067 -3.13988 0.00313 -0.00040 -3.14058 3.14050 -0.00101 -0.00043 3.14124 -0.00010 3.14159 3.14005 -0.00145 -3.14146 -0.00008 0.00006 3.14144 -3.14149 0.00001 0.00034 -3.14134 -0.00022 -0.00032 -0.00019 0.00007 -0.00018 0.00006 -0.00059 0.00006 0.00018 -0.00010 -0.00004 -0.00007 0.00000 0.00004 0.00001 0.00014 0.00004 0.00010 0.00000 0.00004 0.00008 0.00002 0.00023 -0.00002 0.00022 0.00001 -0.00002 0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00012 -0.00005 0.00000 -0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00007 0.00004 0.00003 0.00010 -0.00011 0.00001 0.00010 0.00003 0.00001 -0.00009 -0.00001 -0.00004 0.00008 0.00005 -0.00005 -0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00013 -0.00014 0.00001 -0.00001 0.00007 -0.00006 0.00010 -0.00017 0.00007 0.00001 0.00000 0.00006 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 0.00005 0.00001 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00005 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 -0.00007 0.00012 -0.00013 0.00011 -0.00035 0.00019 0.00009 -0.00005 -0.00007 0.00000 -0.00002 0.00018 0.00002 -0.00003 -0.00005 0.00001 -0.00012 0.00000 -0.00003 -0.00010 -0.00004 0.00006 0.00017 -0.00013 -0.00018 -0.00007 -0.00014 -0.00014 0.00003 0.00000 -0.00015 -0.00015 0.00104 0.00038 0.00050 -0.00032 -0.00003 0.00036 -0.00007 0.00001 0.00001 -0.00008 0.00006 0.00007 0.00034 -0.00034 0.00000 0.00021 -0.00016 -0.00005 0.00037 -0.00006 0.00019 -0.00029 0.00000 -0.00022 0.00043 0.00003 0.00003 -0.00013 -0.00011 -0.00027 0.00007 0.00002 -0.00008 -0.00010 0.00006 0.00004 0.00001 -0.00018 0.00018 -0.00010 0.00015 -0.00004 0.00013 -0.00010 0.00002 -0.00003 -0.00003 0.00032 0.00002 -0.00013 -0.00015 0.00021 -0.00004 -0.00005 -0.00011 -0.00010 0.00009 0.00011 -0.00002 0.00006 -0.00046 -0.00080 -0.00016 0.00000 -0.00005 -0.00003 -0.00004 0.00008 0.00008 0.00007 0.00010 0.00005 0.00096 0.00114 0.00023 0.00041 -0.00052 -0.00087 0.00022 -0.00014 0.00143 0.00127 0.00108 0.00152 0.00135 0.00116 0.00144 0.00127 0.00108 0.00009 -0.00004 0.00026 -0.00003 -0.00017 0.00013 0.00004 -0.00009 0.00021 0.00024 0.00009 0.00007 -0.00008 -0.00015 -0.00024 0.00003 -0.00006 -0.00007 -0.00007 0.00009 0.00010 0.00000 -0.00002 0.00010 0.00007 -0.00005 -0.00005 -0.00006 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00087 -0.00078 -0.00042 0.00002 -0.00038 0.00002 -0.00055 0.00014 0.00036 -0.00021 -0.00015 -0.00030 0.00003 -0.00012 0.00003 0.00030 0.00015 0.00031 0.00006 0.00010 0.00027 0.00012 0.00052 -0.00011 0.00040 0.00007 0.00003 0.00015 0.00012 0.00013 0.00004 0.00002 0.00011 0.00010 -0.00024 -0.00050 -0.00033 0.00011 -0.00036 0.00028 -0.00006 -0.00025 -0.00006 0.00029 0.00004 0.00001 -0.00061 0.00053 0.00008 0.00016 -0.00030 0.00015 0.00056 0.00004 0.00009 -0.00065 0.00031 -0.00036 0.00040 0.00032 -0.00046 -0.00008 0.00006 -0.00024 -0.00009 0.00003 0.00007 -0.00017 0.00012 0.00005 0.00050 -0.00051 0.00002 0.00002 0.00042 -0.00044 0.00023 -0.00071 0.00048 0.00013 0.00003 0.00004 0.00017 -0.00019 -0.00020 -0.00012 0.00010 0.00014 -0.00018 -0.00019 0.00023 0.00108 0.00125 0.00111 -0.00204 -0.00206 0.00012 -0.00033 0.00028 -0.00005 0.00014 -0.00005 0.00001 0.00000 0.00023 -0.00024 0.00369 0.00418 0.00075 0.00124 -0.00281 -0.00284 0.00015 0.00013 0.00481 0.00438 0.00401 0.00498 0.00456 0.00419 0.00471 0.00429 0.00392 0.00145 0.00109 0.00149 0.00137 0.00101 0.00141 0.00166 0.00130 0.00170 -0.00008 0.00035 -0.00054 -0.00011 -0.00019 -0.00074 0.00031 -0.00024 0.00039 0.00045 -0.00009 -0.00003 -0.00032 -0.00021 0.00025 0.00036 0.00015 0.00009 0.00009 0.00003 0.00005 -0.00007 0.00011 0.00000 -0.00086 -0.00094 -0.00049 0.00014 -0.00051 0.00013 -0.00089 0.00033 0.00045 -0.00026 -0.00022 -0.00030 0.00002 0.00006 0.00005 0.00028 0.00009 0.00032 -0.00006 0.00011 0.00024 0.00002 0.00048 -0.00004 0.00058 -0.00005 -0.00015 0.00008 -0.00003 -0.00001 0.00006 0.00003 -0.00004 -0.00005 0.00080 -0.00013 0.00018 -0.00021 -0.00039 0.00063 -0.00013 -0.00024 -0.00006 0.00021 0.00010 0.00008 -0.00027 0.00018 0.00009 0.00037 -0.00046 0.00009 0.00093 -0.00002 0.00028 -0.00094 0.00031 -0.00058 0.00083 0.00035 -0.00043 -0.00022 -0.00005 -0.00051 -0.00003 0.00004 -0.00001 -0.00027 0.00017 0.00009 0.00050 -0.00070 0.00019 -0.00008 0.00057 -0.00049 0.00035 -0.00082 0.00047 0.00009 0.00001 0.00036 0.00019 -0.00032 -0.00034 0.00009 0.00006 0.00009 -0.00029 -0.00030 0.00031 0.00119 0.00123 0.00117 -0.00250 -0.00286 -0.00003 -0.00033 0.00023 -0.00009 0.00011 0.00004 0.00010 0.00007 0.00033 -0.00019 0.00464 0.00532 0.00098 0.00166 -0.00333 -0.00371 0.00037 -0.00001 0.00624 0.00565 0.00509 0.00650 0.00591 0.00535 0.00615 0.00556 0.00501 0.00154 0.00105 0.00175 0.00134 0.00085 0.00154 0.00171 0.00121 0.00191 0.00015 0.00044 -0.00047 -0.00019 -0.00035 -0.00099 0.00034 -0.00030 0.00032 0.00038 0.00000 0.00007 -0.00031 -0.00023 0.00034 0.00043 0.00010 0.00004 0.00003 -0.00003 0.00005 -0.00003 0.00012 0.00003 2.83908 2.66316 2.66285 2.76526 2.65973 2.76561 2.38193 2.67860 2.60741 1.93501 2.90240 2.89266 2.09023 2.70411 2.66418 2.65116 2.08950 2.08408 2.08745 2.08832 2.08503 2.08693 2.67524 2.06368 2.68120 2.06462 2.66852 2.06574 2.09143 2.09149 2.07837 2.07879 2.09309 2.09317 2.02338 2.05481 2.04300 2.22122 2.01935 2.04259 1.90470 1.83553 1.86809 1.98894 1.91728 1.94346 2.02791 2.18401 2.07126 1.99141 2.17761 2.11416 1.92054 1.92985 1.92803 1.88851 1.89169 1.90433 1.91856 1.93391 1.93106 1.89431 1.89208 1.89293 2.10715 2.07069 2.10534 2.08205 2.13591 2.06523 1.99936 2.18220 2.10162 2.09013 2.07441 2.11865 2.17265 1.88589 2.22462 1.93723 1.93745 1.83891 1.91423 1.91743 1.91741 1.83618 1.94335 1.94339 1.91480 1.91466 1.91019 1.42440 -2.71831 -0.64958 0.04445 -3.10411 -3.13850 0.00341 1.06764 -1.06615 -3.14090 3.14128 -0.00002 3.14019 1.06708 -1.07002 3.13375 -0.00923 0.00096 3.14116 -3.12765 0.00670 0.00504 3.13939 3.11368 -1.08424 1.02562 1.06804 -3.12988 -1.02002 -1.12645 0.95881 3.06868 3.11668 1.02291 -1.07731 -1.08127 3.10814 1.00792 1.09933 -0.99444 -3.09466 -0.00051 3.14078 -3.14081 0.00048 -3.14023 0.00214 -0.00006 -3.14088 3.14082 -0.00063 -0.00043 3.14130 -0.00041 3.14136 3.14040 -0.00102 -3.14136 -0.00004 0.00010 3.14141 -3.14144 -0.00002 0.00046 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000593 0.000080 0.009346 0.002324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.499970e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 14 16 16 16 17 17 17 6 15 8 16 13 17 15 7 15 26 9 10 18 8 11 12 19 20 21 22 23 24 14 25 13 27 14 28 29 30 31 32 33 34 1.5028 1.4098 1.4094 1.4632 1.4077 1.4634 1.2609 1.4173 1.3795 1.0241 1.536 1.5309 1.1061 1.4309 1.4098 1.4028 1.1057 1.1027 1.1047 1.105 1.1032 1.1043 1.4154 1.0921 1.4185 1.0926 1.4122 1.0931 1.1067 1.1068 1.0998 1.1 1.1076 1.1077 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 8 13 7 7 15 1 1 1 9 9 10 5 5 8 2 2 7 6 6 6 19 19 20 6 6 6 22 22 23 7 7 14 8 8 13 3 3 12 11 11 13 1 1 4 2 2 2 29 29 30 3 3 3 32 32 33 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 15 16 17 15 26 26 9 10 18 10 18 18 8 11 11 7 12 12 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 13 27 27 12 14 14 13 28 28 4 5 5 29 30 31 30 31 31 32 33 34 33 34 34 115.8853 117.739 117.0452 127.2785 115.7226 116.9953 109.139 105.1816 107.0371 113.9461 109.8463 111.3479 116.2062 125.1241 118.6696 114.0785 124.7946 121.1269 109.9855 110.5739 110.4522 108.2575 108.3682 109.143 109.8777 110.7846 110.6661 108.5484 108.4108 108.4861 120.7324 118.6394 120.6282 119.3078 122.3687 118.3235 114.5259 125.071 120.4031 119.7602 118.8222 121.4176 124.4636 108.1008 127.4344 110.9898 111.0075 105.3412 109.6666 109.8787 109.8789 105.2006 111.3424 111.3431 109.7265 109.719 109.428 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 15 15 15 6 6 16 16 8 8 8 17 17 13 13 13 15 15 26 26 7 7 26 26 1 1 1 10 10 10 18 18 18 1 1 1 9 9 9 18 18 18 5 5 11 11 5 5 8 8 2 2 7 7 7 7 25 25 8 8 27 27 3 3 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 15 15 8 8 16 16 16 13 13 17 17 17 7 7 7 7 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 9 10 18 4 5 7 12 29 30 31 12 14 32 33 34 8 11 8 11 1 4 1 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 12 2 12 14 25 14 25 13 27 13 27 13 28 13 28 3 14 3 14 11 28 11 81.5438 -155.8181 -37.2856 2.6902 -177.6884 -179.8209 0.2144 61.1584 -61.0812 -179.9661 179.9799 -0.007 179.916 61.1205 -61.2971 179.2847 -0.8336 -0.0012 179.8804 -179.0107 0.5963 0.2674 179.8744 178.0431 -62.4463 58.472 60.8217 -179.6677 -58.7494 -64.8935 54.6172 175.5354 178.4844 58.5481 -61.8255 -62.0291 178.0345 57.661 62.8895 -57.0468 -177.4204 -0.0381 179.928 -179.9278 0.0383 -179.9018 0.1792 -0.0229 -179.9419 179.9376 -0.0581 -0.0247 179.9796 -0.0056 179.9996 179.9118 -0.083 -179.9921 -0.0046 0.0037 179.9913 -179.9941 0.0005 0.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:9,10,17,16,14,11,12,6,13,7,8,15,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:34OOOO1NCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s7;s6;s6;s7;s8;s3s12;s11s13;s1s4s5;s2;s3;s6;s9;s9;s9;s10;s10;s10;s11;s5;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.546217 0.000000 7.763090 4.770057 0.000000 2.291766 4.937091 6.576578 0.000000 2.233827 2.643099 5.592942 2.353844 0.000000 1.485194 6.028641 8.974247 2.737852 3.619216 0.000000 3.611211 2.346576 4.166669 2.964364 1.430662 4.904968 0.000000 4.660096 1.377179 3.594061 4.378872 2.451522 6.069289 1.432606 0.000000 2.430349 6.628655 9.333015 3.150445 4.219242 1.517849 5.400003 6.594415 0.000000 2.332853 6.584956 10.056926 4.142182 4.530486 1.518894 5.915783 6.896248 2.552040 0.000000 4.322947 3.634174 3.712470 2.865480 2.491199 5.362392 1.396745 2.433773 5.726268 6.580386 0.000000 5.968555 2.456184 2.314248 5.357729 3.737634 7.331429 2.459678 1.387612 7.800367 8.231295 2.826237 0.000000 6.387203 3.704442 1.376334 5.257385 4.225157 7.603916 2.795914 2.399379 7.987354 8.683903 2.410554 1.412698 0.000000 5.713277 4.175058 2.467615 4.203214 3.766205 6.759919 2.433916 2.803882 7.082434 7.974572 1.401318 2.457174 1.395753 0.000000 1.381898 4.025883 6.537709 1.216530 1.390240 2.438771 2.489747 3.756848 3.073941 3.614199 2.979764 4.942286 5.165936 4.379523 0.000000 5.900605 1.449659 5.010442 6.384141 4.089812 7.385175 3.689105 2.420560 7.983121 7.811025 4.850554 2.859436 4.269347 5.096689 5.468106 0.000000 8.555299 6.082098 1.448870 7.045438 6.501912 9.630345 5.084469 4.813219 9.913945 10.825669 4.270094 3.658595 2.418624 2.870790 7.241351 6.435696 0.000000 2.100397 6.411526 8.895938 2.465778 3.891150 1.113077 5.005659 6.270447 2.192447 2.202401 5.233871 7.441424 7.552905 6.590076 2.576965 7.807472 9.429855 0.000000 3.399340 7.712615 10.347890 4.018117 5.289734 2.175205 6.458708 7.677790 1.095220 2.833139 6.706198 8.872988 9.011074 8.047279 4.089376 9.061785 10.866108 2.618041 0.000000 2.750433 6.530985 8.704134 2.618300 4.039395 2.168432 5.005131 6.283503 1.100941 3.499854 5.102820 7.374770 7.396958 6.395657 2.869619 7.924218 9.171788 2.481792 1.771546 0.000000 2.632156 6.399647 9.418919 3.742374 4.258648 2.177385 5.476212 6.519753 1.097085 2.845511 5.978587 7.758014 8.081856 7.312878 3.390355 7.668352 10.101677 3.106214 1.771143 1.767951 0.000000 3.325648 7.674386 11.024790 4.855790 5.549271 2.171223 6.908923 7.946679 2.856450 1.095506 7.470400 9.265738 9.652394 8.865805 4.520564 8.906353 11.728509 2.596386 2.701792 3.849218 3.260267 0.000000 2.566743 6.394405 9.942622 4.367326 4.531437 2.172224 5.872221 6.761102 3.499349 1.098135 6.597479 8.084029 8.590217 7.954458 3.763697 7.561994 10.751768 2.527891 3.851799 4.326048 3.826837 1.776479 0.000000 2.569325 6.405521 10.219195 4.671399 4.626370 2.176228 6.055178 6.890481 2.811595 1.098439 6.879513 8.263022 8.850971 8.262622 3.943390 7.534856 11.085379 3.116307 3.167979 3.823017 2.663683 1.773738 1.761690 0.000000 4.056775 4.509692 4.620615 2.138630 2.743559 4.836836 2.164226 3.435827 5.122759 6.177796 1.099142 3.925369 3.405357 2.163598 2.678539 5.817132 4.939251 4.567525 6.017725 4.400838 5.532498 6.964161 6.277709 6.600170 0.000000 2.338213 2.216202 6.069757 3.230011 1.025932 3.822096 2.105167 2.588353 4.488959 4.422628 3.382012 3.973470 4.749716 4.538803 2.089749 3.570713 7.124744 4.291863 5.554557 4.524930 4.341176 5.500411 4.354679 4.318155 3.754353 0.000000 6.836359 2.784109 2.479523 6.401251 4.628301 8.245707 3.460699 2.178201 8.732054 9.051088 3.910452 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4.964783 6.736996 0.000000 2.258122 2.631851 5.651773 2.368090 0.000000 1.502836 5.974025 9.123678 2.797476 3.648684 0.000000 3.640082 2.383164 4.240999 3.007125 1.417282 4.947778 0.000000 4.632101 1.409378 3.674709 4.411219 2.418137 6.062551 1.430922 0.000000 2.476178 6.601059 9.551704 3.289799 4.309043 1.536001 5.506465 6.635023 0.000000 2.409800 6.600725 10.230956 4.204893 4.629333 1.530890 6.008312 6.947547 2.571327 0.000000 4.425998 3.682904 3.770460 2.968086 2.509067 5.486383 1.409800 2.443506 5.934725 6.724840 0.000000 5.972521 2.492091 2.377351 5.424662 3.721841 7.361993 2.467918 1.402788 7.883560 8.307310 2.832667 0.000000 6.469944 3.761781 1.407739 5.387137 4.251011 7.720022 2.836879 2.434776 8.173597 8.826528 2.445828 1.418525 0.000000 5.821220 4.225120 2.502125 4.332969 3.786637 6.901522 2.455692 2.819885 7.309440 8.130334 1.415420 2.456447 1.412201 0.000000 1.409781 3.993440 6.654843 1.260937 1.379545 2.468987 2.506058 3.740770 3.169769 3.681980 3.064530 4.959627 5.251260 4.475598 0.000000 5.829581 1.463238 5.094600 6.426331 4.093497 7.329767 3.730853 2.459094 7.942476 7.825132 4.900003 2.894458 4.311963 5.140176 5.448096 0.000000 8.675199 6.177275 1.463428 7.193551 6.545846 9.789301 5.139047 4.881759 10.154408 10.997728 4.302961 3.716810 2.448836 2.888362 7.354020 6.526060 0.000000 2.110930 6.371086 9.036576 2.445092 3.878355 1.106094 5.017453 6.258038 2.176311 2.190867 5.315240 7.469479 7.656748 6.703603 2.560843 7.778344 9.572141 0.000000 3.440354 7.691275 10.543649 4.082613 5.359056 2.177772 6.538816 7.708257 1.105665 2.836757 6.871640 8.943020 9.173177 8.237942 4.146689 9.033922 11.076249 2.546791 0.000000 2.750200 6.448256 8.901796 2.766583 4.068162 2.183022 5.068281 6.275792 1.102676 3.519697 5.295726 7.418947 7.560564 6.613895 2.930735 7.828149 9.404232 2.487932 1.789498 0.000000 2.716811 6.445875 9.748702 3.986408 4.465214 2.182974 5.701495 6.661341 1.104666 2.827534 6.312384 7.943341 8.379725 7.660106 3.582574 7.685765 10.460578 3.095071 1.792360 1.798630 0.000000 3.389367 7.689698 11.176299 4.865899 5.624518 2.171434 6.975453 7.984069 2.843108 1.105035 7.579371 9.326512 9.772182 8.990354 4.557839 8.927201 11.871478 2.549161 2.661515 3.842029 3.206768 0.000000 2.640055 6.429311 10.089382 4.391374 4.614435 2.181599 5.945565 6.810216 3.522743 1.103225 6.701185 8.151079 8.705583 8.068808 3.806932 7.605027 10.885381 2.524861 3.847453 4.349022 3.826928 1.792712 0.000000 2.666756 6.463063 10.445756 4.794668 4.796860 2.180942 6.213403 6.996372 2.821121 1.104341 7.090076 8.390180 9.047464 8.478223 4.064485 7.579526 11.313992 3.107002 3.182425 3.828123 2.627861 1.792067 1.791447 0.000000 4.189782 4.540047 4.676827 2.256183 2.755981 4.996015 2.157780 3.429948 5.384558 6.337262 1.092073 3.924670 3.440029 2.184271 2.781036 5.852141 4.971914 4.669358 6.223625 4.671449 5.917803 7.082042 6.380504 6.826446 0.000000 2.322101 2.151051 6.093727 3.237147 1.024101 3.823181 2.077827 2.519683 4.530645 4.520929 3.384207 3.920956 4.739869 4.533277 2.057793 3.530180 7.140108 4.270037 5.599729 4.490456 4.478896 5.590167 4.457650 4.485292 3.759155 0.000000 6.817050 2.801795 2.541351 6.466010 4.608741 8.253996 3.471524 2.191485 8.784676 9.106377 3.924780 1.092580 2.162545 3.432546 5.912392 2.613756 4.001668 8.426007 9.862793 8.367144 8.760461 10.156153 8.915288 9.107612 5.016847 4.628267 0.000000 6.541077 5.317095 2.799481 4.754916 4.669356 7.474272 3.434743 3.912832 7.814877 8.775238 2.165655 3.455291 2.190554 1.093098 5.146682 6.216205 2.593423 7.154554 8.665457 7.032335 8.260187 9.559827 8.739008 9.206925 2.498834 5.498604 4.342533 0.000000 6.434488 2.127470 4.850902 6.876618 4.622271 7.929646 4.098389 2.776466 8.676419 8.398161 5.128348 2.879843 4.235973 5.191669 5.972089 1.106750 6.285435 8.270251 9.754094 8.557500 8.513254 9.496911 8.055333 8.241323 6.120803 4.158685 2.407544 6.225874 0.000000 6.447226 2.127712 4.846190 6.885123 4.625211 7.932509 4.100155 2.776203 8.371039 8.535752 5.129110 2.876296 4.232936 5.190471 5.979874 1.106779 6.281161 8.405636 9.474925 8.159337 8.060148 9.626315 8.422217 8.252165 6.122723 4.161535 2.400971 6.224499 1.809515 0.000000 5.860450 2.049906 6.193959 6.842191 4.474640 7.326073 4.432301 3.337055 7.955014 7.626155 5.718539 3.966151 5.377255 6.116907 5.742783 1.099790 7.622566 7.888421 9.024056 7.980724 7.590312 8.727194 7.394771 7.254516 6.589712 3.702703 3.707930 7.204935 1.806156 1.806181 0.000000 9.703829 6.917609 2.048387 8.282807 7.537008 10.852200 6.121110 5.706078 11.218021 12.037122 5.370805 4.425520 3.329000 3.961972 8.404566 7.074181 1.100035 10.653763 12.152136 10.471361 11.491439 12.929091 11.904524 12.325356 6.068724 8.068679 4.468770 3.687020 6.750594 6.745881 8.172424 0.000000 8.589585 6.442962 2.132684 6.980227 6.549456 9.631558 5.186687 5.110720 10.101521 10.824502 4.222695 4.085768 2.769498 2.870419 7.244033 6.913240 1.107638 9.301640 10.977532 9.371008 10.510729 11.658434 10.646265 11.237445 4.760601 7.213682 4.500698 2.382341 6.593930 6.833729 7.992267 1.805397 0.000000 8.597549 6.443385 2.132729 6.987748 6.551014 9.631981 5.188704 5.111811 9.838646 10.929302 4.225252 4.086412 2.770791 2.872951 7.249430 6.913963 1.107685 9.420334 10.728220 9.007408 10.145398 11.761615 10.924184 11.243103 4.764022 7.214582 4.500583 2.385542 6.838696 6.591158 7.992395 1.805353 1.808320 0.000000 0.8909478 0.1975511 0.1664305 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= 196 196 196 196 197 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7980 LenP2D= 25540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.732051739837 -821.735125959247 -0.003074219410 -821.962006191699 -0.226880232452 -822.008322739514 -0.046316547815 -822.080532500123 -0.072209760610 -822.083105352559 -0.002572852435 -822.083448002364 -0.000342649805 -822.083504258731 -0.000056256367 -822.083509558546 -0.000005299816 -822.083712611388 -0.000203052842 -822.083712653697 -0.000000042309 -822.083712827522 -0.000000173825 -822.083712903507 -0.000000075984 -822.083712911430 -0.000000007924 -822.083712912135 -0.000000000704 -822.083712912148 -0.000000000013 -822.083712912156 -0.000000000008 -822.083712912 17 8.189529435716e+02 -4.330289879159e+03 1.485035491454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05445744e-01 6.95149309e-01 1.07045232e-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 33 34 8 8 8 8 7 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 1 1 1 1 -0.005035204 0.014103759 -0.000318512 -0.011216611 0.007924605 0.000539765 0.014948250 0.003407605 0.000213380 0.009429479 -0.061938046 -0.005647051 0.012143461 -0.005870027 -0.002316181 0.001401150 0.005400730 -0.004592106 -0.009155891 0.004923158 0.001222457 -0.011519691 -0.012552094 -0.000516931 0.002254459 -0.009556818 0.007105878 -0.007327805 0.001525721 -0.004679808 -0.009627879 -0.013298984 -0.000528632 -0.003219766 -0.003528533 -0.000201979 0.000101362 0.010191027 0.000478699 0.003105828 -0.002794681 -0.000292324 0.003702859 0.059004373 0.006604718 -0.013902780 0.002613000 0.000093589 0.008174773 0.011025683 0.000558771 -0.003580061 0.001679668 0.004005820 -0.006189452 -0.002990371 -0.001245601 0.001204492 -0.001824791 -0.000897269 -0.001166581 0.006189765 0.000884629 -0.005538437 -0.003557175 -0.000545290 0.001666830 -0.000381365 -0.003996644 0.000869100 0.001092104 0.004847233 0.002376088 0.005562539 0.000298075 0.000047921 -0.004012095 -0.000476735 0.003565514 0.002751266 0.000102189 0.002565994 -0.005277495 -0.000248108 0.006177009 0.003128916 -0.004590765 0.006211876 0.002676240 0.004924681 0.005107706 0.007089215 0.000352438 0.003632620 -0.007495861 -0.000376281 -0.000614943 -0.007312750 -0.005533272 -0.000591669 -0.007898289 0.004771167 0.061938046 0.010189009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.094928105430 -822.095071080968 -0.000142975538 -822.095056134820 0.000014946148 -822.095073391003 -0.000017256183 -822.095181914449 -0.000108523446 -822.095181864035 0.000000050414 -822.095182192759 -0.000000328724 -822.095182206749 -0.000000013990 -822.095182231506 -0.000000024756 -822.095182232045 -0.000000000540 -822.095182232108 -0.000000000063 -822.095182232145 -0.000000000036 -822.095182232 12 8.182050269696e+02 -4.301566981135e+03 1.471089516605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13239 0.85932 0.94693 0.90521 0.96436 1.16631 1.28609 0.17571 0.39624 0.48787 1.13228 0.85944 0.93802 0.90549 1.16289 0.95860 1.31851 0.38913 0.16264 0.48851 1.13233 0.85937 0.94467 0.90290 1.01695 1.09624 1.31594 0.23846 0.28231 0.48285 1.13251 0.85921 0.97110 0.85736 1.29048 1.02261 1.07358 0.44292 0.22700 0.41392 1.15905 0.83121 0.81942 0.73134 0.96022 1.00786 1.17814 0.11348 0.17167 0.46896 1.17451 0.81409 0.75090 0.53053 0.72211 0.87224 0.92585 0.00110 0.07564 0.08307 1.17428 0.81408 0.75733 0.31710 0.80533 0.94172 0.85625 -0.07444 -0.09746 0.21298 1.17440 0.81389 0.76844 0.33145 0.92786 0.77598 0.84104 0.01867 -0.05179 0.21440 1.17424 0.81434 0.72748 0.68000 0.92656 0.92418 0.86586 0.22258 0.21805 0.12972 1.17423 0.81432 0.72666 0.68915 0.89173 0.90146 0.92315 0.16619 0.17807 0.22205 1.17434 0.81405 0.74826 0.56417 0.92984 0.92819 0.76926 0.05607 0.10400 0.23730 1.17424 0.81410 0.73997 0.54987 0.90844 0.92183 0.83407 0.09451 0.14292 0.28795 1.17445 0.81398 0.77317 0.32537 0.75811 0.95286 0.82041 -0.03513 -0.11756 0.19999 1.17429 0.81413 0.74197 0.54335 0.90798 0.92135 0.81624 0.02530 0.12919 0.29193 1.17449 0.81430 0.79888 0.14904 0.82481 0.85807 0.78957 0.09273 0.08940 0.15851 1.17435 0.81431 0.74865 0.68781 0.89800 0.76615 0.96880 0.17101 0.10961 0.18818 1.17435 0.81432 0.74817 0.68609 0.91740 0.75361 0.96384 0.20086 0.08814 0.18936 0.51322 0.25452 0.50823 0.28291 0.50863 0.23678 0.50837 0.27470 0.50833 0.28505 0.50939 0.25834 0.50879 0.27042 0.50611 0.19402 0.48001 0.15980 0.51065 0.22609 0.51520 0.24344 0.51134 0.26087 0.51136 0.26107 0.51289 0.24439 0.51331 0.24509 0.51173 0.26700 0.51172 0.26709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N 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 H H H H -0.320440 -0.315509 -0.272033 -0.290685 -0.441349 0.049959 0.292836 0.185663 -0.683009 -0.687025 -0.325468 -0.467888 0.334348 -0.365729 0.250185 -0.526866 -0.536151 0.232266 0.208858 0.254592 0.216922 0.206621 0.232276 0.220788 0.299871 0.360192 0.263263 0.241361 0.227796 0.227575 0.242720 0.241601 0.221262 0.221197 0.00000 3.51143931e-01 7.39174968e-01 1.07316542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8925 1.8788 0.2728 2.0978 -81.2951 -88.6048 -103.4164 -4.7497 -0.3974 1.1619 9.8104 2.5006 -12.3110 -4.7497 -0.3974 1.1619 7.5349 56.8522 -63.6950 64.1404 -49.4949 -20.5014 5.6920 3.8813 -13.7010 3.1905 -5930.6719 -1281.7012 -271.6347 -244.0233 31.9885 -86.4169 15.2420 45.1036 -6.1330 -1222.8618 -1171.3808 -289.9139 1.0701 19.8156 -30.5057 0 -822.0951822 7.94E-9 1.383E-4 7.2937627,1.8591306,-9.1528933,-3.5313073,-0.2954789,0.8638084 C01 [X(C12H17N1O4)] 0.3511439 0.739175 0.1073165 @ 0.000150395 -0.000278954 0.000061169 0.000101495 -0.000193367 -0.000023988 -0.000214885 -0.000043360 -0.000008075 -0.000025702 0.000591501 0.000045173 -0.000093389 0.000368156 -0.000131242 0.000112595 0.000193898 0.000059247 0.000079607 -0.000125033 0.000100226 -0.000313674 0.000157353 0.000047609 -0.000097172 0.000178414 -0.000196532 0.000094710 -0.000152308 0.000079228 -0.000234154 0.000037581 -0.000070504 0.000023978 0.000243139 0.000006653 0.000256936 -0.000091455 -0.000012688 0.000183293 -0.000048449 0.000006036 -0.000325319 -0.000701822 -0.000011680 0.000029224 -0.000030724 -0.000008410 -0.000038872 -0.000029763 -0.000004006 -0.000010359 0.000015461 -0.000014617 0.000020851 -0.000114728 0.000055493 0.000053732 -0.000052316 0.000080076 0.000016082 -0.000008357 0.000021469 -0.000059289 0.000027002 -0.000017501 -0.000012026 0.000055412 -0.000067845 0.000035046 0.000032840 0.000011221 0.000015936 0.000011366 0.000017297 0.000085143 -0.000076117 -0.000016787 0.000010345 -0.000000811 0.000002769 0.000076844 -0.000017293 -0.000005691 -0.000006149 0.000024572 -0.000021723 -0.000005204 0.000016066 0.000028915 0.000025910 0.000044464 0.000005722 0.000014030 -0.000028456 -0.000006063 0.000023871 0.000000322 -0.000030118 0.000026171 -0.000004234 0.000019166 222.1326999999999 AuxInfo=1/0/N:9,10,17,16,14,11,12,6,13,7,8,15,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:34OOOO1NCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s7;s6;s6;s7;s8;s3s12;s11s13;s1s4s5;s2;s3;s6;s9;s9;s9;s10;s10;s10;s11;s5;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000221815 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:9,10,17,16,14,11,12,6,13,7,8,15,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:34OOOO1NCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s7;s6;s6;s7;s8;s3s12;s11s13;s1s4s5;s2;s3;s6;s9;s9;s9;s10;s10;s10;s11;s5;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13902.inp" -scrdir="/scratch/" chk=000221815-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221815 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 16 16 16 16 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000704 0.000143 0.038280 0.011043 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.676241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1190.1772458782 204 476 204 64 64 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:9,10,17,16,14,11,12,6,13,7,8,15,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:34OOOO1NCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s7;s6;s6;s7;s8;s3s12;s11s13;s1s4s5;s2;s3;s6;s9;s9;s9;s10;s10;s10;s11;s5;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.473045 0.000000 7.876959 4.869408 0.000000 2.364175 4.964783 6.736996 0.000000 2.258122 2.631851 5.651773 2.368090 0.000000 1.502836 5.974025 9.123678 2.797476 3.648684 0.000000 3.640082 2.383164 4.240999 3.007124 1.417282 4.947778 0.000000 4.632102 1.409378 3.674709 4.411219 2.418137 6.062551 1.430922 0.000000 2.476178 6.601059 9.551704 3.289799 4.309043 1.536000 5.506465 6.635023 0.000000 2.409800 6.600725 10.230956 4.204893 4.629333 1.530890 6.008312 6.947546 2.571326 0.000000 4.425998 3.682904 3.770460 2.968086 2.509067 5.486383 1.409800 2.443506 5.934726 6.724840 0.000000 5.972521 2.492091 2.377351 5.424662 3.721842 7.361993 2.467919 1.402788 7.883560 8.307310 2.832667 0.000000 6.469945 3.761781 1.407739 5.387137 4.251011 7.720023 2.836879 2.434776 8.173598 8.826528 2.445828 1.418525 0.000000 5.821220 4.225120 2.502125 4.332969 3.786637 6.901522 2.455692 2.819885 7.309440 8.130334 1.415420 2.456447 1.412202 0.000000 1.409781 3.993439 6.654843 1.260938 1.379545 2.468987 2.506058 3.740770 3.169769 3.681980 3.064530 4.959627 5.251260 4.475598 0.000000 5.829581 1.463238 5.094600 6.426331 4.093497 7.329768 3.730854 2.459094 7.942477 7.825132 4.900002 2.894458 4.311962 5.140176 5.448096 0.000000 8.675199 6.177276 1.463428 7.193551 6.545846 9.789301 5.139048 4.881759 10.154409 10.997728 4.302962 3.716810 2.448837 2.888362 7.354020 6.526060 0.000000 2.110930 6.371086 9.036576 2.445093 3.878355 1.106094 5.017453 6.258039 2.176311 2.190866 5.315241 7.469480 7.656749 6.703603 2.560844 7.778344 9.572142 0.000000 3.440354 7.691275 10.543649 4.082613 5.359056 2.177772 6.538816 7.708257 1.105664 2.836757 6.871640 8.943020 9.173177 8.237942 4.146689 9.033922 11.076249 2.546791 0.000000 2.750200 6.448257 8.901797 2.766583 4.068162 2.183022 5.068281 6.275792 1.102676 3.519697 5.295726 7.418948 7.560565 6.613895 2.930735 7.828149 9.404232 2.487933 1.789498 0.000000 2.716810 6.445875 9.748703 3.986409 4.465214 2.182974 5.701495 6.661341 1.104666 2.827533 6.312384 7.943341 8.379726 7.660106 3.582574 7.685765 10.460579 3.095071 1.792360 1.798630 0.000000 3.389367 7.689698 11.176299 4.865900 5.624518 2.171434 6.975453 7.984069 2.843107 1.105036 7.579372 9.326512 9.772183 8.990354 4.557839 8.927202 11.871478 2.549161 2.661514 3.842029 3.206767 0.000000 2.640054 6.429311 10.089382 4.391375 4.614435 2.181599 5.945565 6.810216 3.522742 1.103225 6.701185 8.151079 8.705583 8.068808 3.806932 7.605027 10.885381 2.524861 3.847453 4.349022 3.826927 1.792713 0.000000 2.666756 6.463063 10.445756 4.794669 4.796860 2.180942 6.213403 6.996372 2.821121 1.104342 7.090076 8.390180 9.047464 8.478223 4.064485 7.579525 11.313992 3.107002 3.182425 3.828124 2.627861 1.792068 1.791446 0.000000 4.189782 4.540047 4.676827 2.256182 2.755981 4.996015 2.157780 3.429948 5.384558 6.337261 1.092074 3.924671 3.440030 2.184271 2.781035 5.852141 4.971914 4.669358 6.223624 4.671449 5.917803 7.082042 6.380504 6.826446 0.000000 2.322102 2.151051 6.093727 3.237148 1.024102 3.823181 2.077827 2.519683 4.530646 4.520929 3.384207 3.920956 4.739869 4.533277 2.057793 3.530180 7.140108 4.270037 5.599729 4.490457 4.478896 5.590168 4.457650 4.485292 3.759155 0.000000 6.817050 2.801795 2.541351 6.466010 4.608741 8.253996 3.471524 2.191485 8.784676 9.106377 3.924780 1.092580 2.162544 3.432546 5.912392 2.613756 4.001668 8.426008 9.862792 8.367144 8.760461 10.156153 8.915287 9.107612 5.016847 4.628266 0.000000 6.541076 5.317095 2.799481 4.754916 4.669356 7.474272 3.434743 3.912832 7.814877 8.775237 2.165655 3.455291 2.190554 1.093098 5.146682 6.216205 2.593423 7.154555 8.665456 7.032335 8.260187 9.559827 8.739007 9.206924 2.498833 5.498604 4.342532 0.000000 6.434489 2.127470 4.850903 6.876619 4.622272 7.929646 4.098389 2.776466 8.676420 8.398161 5.128348 2.879843 4.235973 5.191669 5.972090 1.106749 6.285436 8.270251 9.754094 8.557501 8.513254 9.496912 8.055333 8.241323 6.120803 4.158685 2.407544 6.225874 0.000000 6.447226 2.127712 4.846190 6.885123 4.625210 7.932508 4.100155 2.776202 8.371039 8.535751 5.129109 2.876296 4.232935 5.190471 5.979874 1.106779 6.281161 8.405635 9.474924 8.159337 8.060148 9.626315 8.422216 8.252164 6.122722 4.161534 2.400971 6.224498 1.809515 0.000000 5.860451 2.049906 6.193959 6.842191 4.474640 7.326073 4.432301 3.337055 7.955015 7.626155 5.718539 3.966150 5.377254 6.116908 5.742783 1.099790 7.622566 7.888421 9.024056 7.980725 7.590313 8.727195 7.394771 7.254516 6.589712 3.702703 3.707930 7.204935 1.806155 1.806181 0.000000 9.703829 6.917608 2.048386 8.282806 7.537007 10.852200 6.121110 5.706077 11.218021 12.037121 5.370804 4.425520 3.329000 3.961972 8.404565 7.074180 1.100035 10.653763 12.152136 10.471361 11.491439 12.929091 11.904524 12.325355 6.068724 8.068678 4.468769 3.687020 6.750594 6.745880 8.172423 0.000000 8.589585 6.442962 2.132685 6.980226 6.549456 9.631558 5.186687 5.110720 10.101521 10.824502 4.222695 4.085768 2.769498 2.870419 7.244033 6.913241 1.107638 9.301640 10.977532 9.371008 10.510729 11.658435 10.646265 11.237444 4.760601 7.213682 4.500698 2.382341 6.593931 6.833729 7.992267 1.805398 0.000000 8.597550 6.443385 2.132728 6.987747 6.551014 9.631982 5.188704 5.111811 9.838646 10.929302 4.225251 4.086412 2.770792 2.872951 7.249430 6.913963 1.107684 9.420335 10.728220 9.007408 10.145398 11.761615 10.924184 11.243103 4.764022 7.214582 4.500583 2.385543 6.838697 6.591158 7.992395 1.805353 1.808320 0.000000 C12H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:9,10,17,16,14,11,12,6,13,7,8,15,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:34OOOO1NCC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s7;s6;s6;s7;s8;s3s12;s11s13;s1s4s5;s2;s3;s6;s9;s9;s9;s10;s10;s10;s11;s5;s12;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8909478 0.1975510 0.1664305 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= 9316 NPrTT= 47379 LenC2= 7980 LenP2D= 25540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 196 196 197 197 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -821.751665286567 -821.702242364883 0.049422921684 -821.949624803919 -0.247382439036 -822.015230161001 -0.065605357083 -822.090145199990 -0.074915038989 -822.094414853921 -0.004269653931 -822.094950938436 -0.000536084515 -822.095028352376 -0.000077413940 -822.095037770095 -0.000009417719 -822.095189517752 -0.000151747658 -822.095189461267 0.000000056486 -822.095189716838 -0.000000255571 -822.095189761079 -0.000000044241 -822.095189778896 -0.000000017817 -822.095189780152 -0.000000001256 -822.095189780203 -0.000000000052 -822.095189780226 -0.000000000022 -822.095189780 17 8.182049641098e+02 -4.301566814432e+03 1.471089414664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942038. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.96D-15 1.00D-09 XBig12= 4.23D+02 1.34D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.96D-15 1.00D-09 XBig12= 1.61D+02 3.45D+00. 102 vectors produced by pass 2 Test12= 8.96D-15 1.00D-09 XBig12= 5.78D-01 6.68D-02. 102 vectors produced by pass 3 Test12= 8.96D-15 1.00D-09 XBig12= 3.57D-04 2.51D-03. 66 vectors produced by pass 4 Test12= 8.96D-15 1.00D-09 XBig12= 2.94D-08 1.97D-05. 8 vectors produced by pass 5 Test12= 8.96D-15 1.00D-09 XBig12= 1.54D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 8.96D-15 1.00D-09 XBig12= 6.98D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 484 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.121 -8.621 162.919 1.210 1.592 89.762 378.965 -11.263 314.703 4.117 9.159 134.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1863.100S Fri Dec 1 12:54:34 2017 -18.80278 -18.78814 -18.78677 -18.73925 -14.03269 -10.03769 -9.96790 -9.96022 -9.95796 -9.95520 -9.94767 -9.94572 -9.90357 -9.89903 -9.89871 -9.88670 -9.88251 -0.99555 -0.97728 -0.96290 -0.91510 -0.86056 -0.77053 -0.71531 -0.68964 -0.68310 -0.64008 -0.63388 -0.62145 -0.58431 -0.55031 -0.52828 -0.50985 -0.49504 -0.48136 -0.46264 -0.44260 -0.42872 -0.42088 -0.40890 -0.40826 -0.39884 -0.39699 -0.38882 -0.38330 -0.36862 -0.36575 -0.35585 -0.34598 -0.34374 -0.33952 -0.32759 -0.31719 -0.31054 -0.30223 -0.29775 -0.28492 -0.27948 -0.27426 -0.23937 -0.23654 -0.21897 -0.20517 -0.16831 -0.03328 -0.02289 0.01925 0.02974 0.04714 0.06636 0.08467 0.09242 0.09600 0.10256 0.11359 0.11922 0.12015 0.12328 0.13996 0.14929 0.15323 0.15790 0.16313 0.16332 0.17007 0.17115 0.17204 0.18210 0.18772 0.19360 0.19689 0.20233 0.20555 0.21740 0.22539 0.23472 0.23593 0.25521 0.26322 0.26614 0.26947 0.28002 0.28194 0.28919 0.29263 0.29971 0.30269 0.30696 0.31425 0.32389 0.33183 0.34716 0.35185 0.35695 0.36143 0.36998 0.38591 0.39026 0.39127 0.39568 0.40768 0.41689 0.42244 0.43297 0.44328 0.45206 0.46378 0.47013 0.48522 0.50590 0.51740 0.52100 0.55815 0.58187 0.60483 0.60746 0.61496 0.64395 0.64832 0.67287 0.70646 0.72642 0.75928 0.77173 0.78311 0.79088 0.80340 0.82144 0.83708 0.84587 0.85437 0.86416 0.87965 0.90618 0.92570 0.94262 0.95419 0.96857 0.98163 1.01130 1.03242 1.04291 1.04715 1.04775 1.05814 1.06375 1.08344 1.09143 1.09573 1.10620 1.12053 1.13021 1.16202 1.17452 1.20376 1.21850 1.25834 1.26993 1.28904 1.36461 1.40920 1.44015 1.50632 1.69619 1.74810 1.76209 1.82540 22.27464 22.40172 22.49062 22.50862 22.51610 22.55438 22.59522 22.62983 22.63539 22.67864 22.71732 22.78998 31.51118 41.53526 41.54128 41.55216 41.57532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N 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 H H H H -0.320451 -0.315513 -0.272021 -0.290667 -0.441288 0.049970 0.292662 0.185617 -0.683025 -0.687006 -0.325342 -0.467809 0.334320 -0.365742 0.250149 -0.526854 -0.536197 0.232259 0.208865 0.254597 0.216928 0.206613 0.232273 0.220785 0.299874 0.360186 0.263254 0.241381 0.227794 0.227578 0.242712 0.241609 0.221278 0.221210 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 O O O O N C C C C C C C C C C C C -0.320451 -0.315513 -0.272021 -0.290667 -0.081102 0.282229 0.292662 0.185617 -0.002635 -0.027334 -0.025467 -0.204555 0.334320 -0.124361 0.250149 0.171230 0.147900 0.00000 3.77199338e-01 7.27733375e-01 9.65220437e-02 2.41121126e+02 -8.62113237e+00 1.62918582e+02 1.21043132e+00 1.59171915e+00 8.97618344e+01 -9.3085 -2.0053 -0.0011 -0.0009 -0.0009 5.5195 25.4771 38.1281 68.8907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3162 38.0920 68.8886 73.7541 79.8932 94.0180 101.3053 159.6913 171.4258 176.5502 194.4733 198.2015 233.4308 238.1297 241.9218 266.3980 270.2749 302.2035 359.4552 382.4442 391.2995 414.3823 449.5657 452.6876 506.8343 538.8773 570.0791 613.5282 683.3712 687.0795 714.4633 719.4302 736.8575 762.7751 806.9029 840.3131 852.6366 880.4369 901.2767 924.2775 941.1723 952.6641 983.6715 996.3200 1018.4961 1105.6101 1112.7541 1117.6654 1118.8506 1141.4602 1155.1708 1157.8902 1169.2526 1177.4729 1187.5639 1215.4126 1267.8363 1304.7537 1321.4897 1339.6707 1378.3322 1393.3133 1394.5865 1423.7775 1434.2762 1452.7823 1456.9025 1464.1286 1464.4158 1465.0712 1468.1195 1472.7206 1476.8783 1485.8770 1487.7839 1524.7435 1603.0686 1630.0424 1647.6348 2957.9823 2967.3111 2987.8885 2992.4611 3024.7424 3044.3970 3057.4514 3082.7728 3092.9355 3098.9232 3104.7155 3122.6570 3128.0483 3165.5747 3180.3895 3188.3455 3521.6460 3.0873 3.6136 4.1149 3.7406 5.3031 3.9249 4.1771 3.5509 3.6222 3.4519 1.0403 1.4609 4.0133 1.1715 1.2211 2.2040 3.7010 4.6668 3.2807 4.8319 4.1322 3.6652 2.7119 3.2290 6.6108 5.0736 4.3627 3.7745 4.4102 6.6281 5.7286 2.2739 1.6484 4.2624 1.4005 1.6734 4.0463 6.2363 2.9364 1.2345 1.3636 1.3054 8.0484 8.9359 3.3041 1.8170 1.2601 1.2812 2.1669 1.5096 2.0439 1.4801 2.3252 1.7327 2.0146 1.9558 2.0438 2.1871 1.4647 1.2845 1.2612 3.5432 1.3206 2.1752 1.1924 1.6432 1.0570 1.0638 1.0505 1.0525 1.3153 1.0555 1.0749 1.3021 1.1971 3.1414 6.0246 7.0690 9.3698 1.0328 1.0324 1.0356 1.0357 1.0864 1.1037 1.1043 1.0993 1.0987 1.1005 1.1006 1.0994 1.1003 1.0888 1.0911 1.0953 1.0758 0.0012 0.0031 0.0115 0.0120 0.0199 0.0204 0.0253 0.0534 0.0627 0.0634 0.0232 0.0338 0.1288 0.0391 0.0421 0.0922 0.1593 0.2511 0.2498 0.4164 0.3728 0.3708 0.3229 0.3899 1.0005 0.8680 0.8354 0.8371 1.2135 1.8436 1.7229 0.6934 0.5273 1.4612 0.5373 0.6962 1.7332 2.8482 1.4054 0.6214 0.7117 0.6980 4.5884 5.2262 2.0194 1.3086 0.9193 0.9429 1.5982 1.1589 1.6070 1.1692 1.8729 1.4154 1.6740 1.7022 1.9356 2.1937 1.5070 1.3582 1.4118 4.0527 1.5132 2.5980 1.4452 2.0434 1.3219 1.3435 1.3273 1.3310 1.6703 1.3488 1.3814 1.6938 1.5612 4.3030 9.1218 11.0664 14.9866 5.3245 5.3556 5.4471 5.4646 5.8561 6.0273 6.0822 6.1555 6.1928 6.2268 6.2505 6.3163 6.3434 6.4287 6.5025 6.5604 7.8612 0.5684 2.2610 1.2556 1.6467 1.2725 13.9852 0.7632 3.3118 4.2508 2.7715 0.1880 1.2348 2.1137 0.1810 0.0597 1.3386 4.2439 6.5110 1.7971 2.5801 9.1446 6.7902 3.6872 6.2649 4.2786 22.3444 3.2471 9.2417 0.1772 18.4165 5.7254 19.9325 79.0435 8.7188 34.8198 58.6183 1.6270 0.3205 2.0687 3.0981 0.9765 6.0450 359.5276 13.6968 64.4845 222.0373 0.1480 7.1741 158.1739 20.5269 34.5672 81.0463 268.7118 140.5845 48.2186 5.9696 109.3035 39.8084 7.8551 11.9943 33.8636 56.7931 19.3537 43.3408 12.2255 46.8409 6.7751 21.0649 11.1695 16.7847 93.4623 1.4169 21.5562 59.5195 74.0709 775.2558 32.8675 42.6945 267.2466 75.2310 62.0623 17.4321 29.3535 7.4072 49.9190 42.6980 7.8301 62.1510 22.5100 30.6787 27.2569 19.6620 9.2528 2.3278 5.5430 71.1544 8 8 8 8 7 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 1 1 1 1 0.00 -0.02 -0.01 -0.01 -0.01 0.07 0.01 0.01 -0.07 0.01 -0.02 0.11 0.00 -0.01 0.05 0.01 -0.02 0.00 0.00 -0.01 0.04 0.00 -0.01 0.04 -0.10 0.20 0.04 0.05 -0.11 -0.23 0.01 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 -0.02 0.06 -0.01 -0.01 0.08 0.01 0.02 -0.14 0.06 -0.12 0.15 -0.09 0.18 0.06 -0.12 0.27 0.21 -0.16 0.30 -0.09 0.05 -0.12 -0.21 0.12 -0.28 -0.26 0.01 0.00 -0.39 0.01 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 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