Gaussian 09 GINC-KIMIK2025 CBGUSER 000208725 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31277.inp" -scrdir="/scratch/" chk=000208725.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 000208725 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 29 30 4 6 7 8 5 12 13 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2209 1.3985 1.0079 1.0009 1.557 1.549 1.5348 1.5398 1.5449 1.1104 1.1077 1.5318 1.5436 1.5485 1.0934 1.0937 1.0951 1.0934 1.0955 1.0985 1.0948 1.0993 1.0932 1.0936 1.0983 1.102 1.0961 1.0975 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 29 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 10 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 30 30 6 7 8 7 8 8 5 12 13 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 5 5 119.3282 123.4329 116.5663 106.7815 112.6143 111.2126 108.5711 108.1418 109.3611 120.3327 107.2087 107.9043 107.1992 108.2969 104.8733 112.7492 108.752 111.7136 108.6248 107.7162 107.0915 111.806 111.7324 111.009 107.9131 107.0141 107.1181 112.0984 111.2338 112.0961 107.1015 107.628 106.3637 111.2993 111.2272 111.957 107.0008 107.5267 107.5901 111.6704 111.3338 111.3038 108.2503 107.8394 106.2066 110.9811 111.1728 112.8382 106.8557 107.2806 107.4238 118.1383 124.2444 117.5636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 29 29 30 30 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 9 9 10 10 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 1 5 1 5 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 11 9 10 11 9 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 3.8584 -178.6919 174.1278 -8.4225 -167.2919 70.0333 -42.4522 -48.2158 -170.8906 76.6239 74.9394 -47.7354 -160.2209 62.815 -58.2564 -177.762 -58.854 -179.9253 60.569 -177.4161 61.5126 -57.9931 -54.4095 -174.2944 66.7614 63.6184 -56.2665 -175.2107 -178.5923 61.5228 -57.4214 172.4033 -68.3812 52.0265 55.4618 174.6773 -64.915 -62.5963 56.6192 177.0269 -57.2168 -177.7527 64.2602 65.4626 -55.0733 -173.0604 178.1285 57.5926 -60.3944 -61.5928 177.2783 58.9896 59.016 -62.1129 179.5984 174.6895 53.5605 -64.7282 66.5395 -174.6727 -53.9055 -56.5098 62.2781 -176.9547 -172.5869 -53.7991 66.9681 -124.5569 58.1637 -0.2124 -177.4917 116.4661 -60.8132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5319 LenP2D= 18566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.65D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00221 0.00247 0.00272 0.00299 0.00336 0.00468 0.00778 0.01592 0.01729 0.03028 0.03831 0.04265 0.04509 0.04804 0.05155 0.05275 0.05278 0.05350 0.05395 0.05428 0.05463 0.05524 0.05564 0.05574 0.05623 0.05665 0.05964 0.06381 0.10011 0.13375 0.14353 0.14491 0.15086 0.15430 0.15669 0.15855 0.15973 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16027 0.16028 0.16103 0.16249 0.16384 0.18714 0.24497 0.25772 0.26392 0.27315 0.27704 0.28352 0.28693 0.29073 0.29617 0.30080 0.32525 0.32785 0.33367 0.33566 0.33789 0.33972 0.34007 0.34114 0.34176 0.34206 0.34246 0.34306 0.34388 0.34414 0.34422 0.34435 0.34651 0.40148 0.44394 0.46405 0.47818 0.79679 RFO step: Lambda=-1.52374794D-07. 1 2 3 0.00223206 0.00000182 0.00000000 0.00000125 0.00000020 0.00000020 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.39483 2.62417 1.92690 1.92287 2.96755 2.94299 2.93084 2.93749 2.97072 2.09947 2.10041 2.92301 2.95606 2.94486 2.09157 2.09226 2.09025 2.09011 2.09149 2.08620 2.09153 2.08165 2.09220 2.08826 2.08636 2.08051 2.08948 2.08785 2.09063 2.05914 2.14412 2.07990 1.85459 1.96815 1.95349 1.89478 1.87552 1.91327 2.14024 1.86940 1.86668 1.85555 1.87450 1.83660 1.98145 1.86508 1.96220 1.88435 1.88986 1.87655 1.94023 1.94032 1.93134 1.88518 1.88288 1.88160 1.94231 1.91801 1.95919 1.88248 1.87848 1.88056 1.91736 1.96283 1.93724 1.87770 1.88003 1.88580 1.92401 1.92247 1.95029 1.89687 1.90749 1.86101 1.91227 1.93647 1.96290 1.88590 1.87779 1.88600 2.09913 2.15377 2.02971 0.00373 3.10994 -3.13026 -0.02405 -2.88622 1.24852 -0.71333 -0.81245 -2.96089 1.36044 1.35458 -0.79386 -2.75572 1.11970 -0.98116 -3.07155 -1.00167 -3.10253 1.09027 -3.06968 1.11265 -0.97774 -0.96244 -3.04646 1.14425 1.08777 -0.99625 -3.08873 3.13176 1.04774 -1.04474 3.02712 -1.16527 0.94976 0.99737 3.08816 -1.07999 -1.05868 1.03212 -3.13603 -0.94795 -3.02339 1.20497 1.20682 -0.86861 -2.92343 -3.11731 1.09044 -0.96438 -0.85475 -2.94791 1.27007 1.20960 -0.88357 -2.94877 -3.04677 1.14325 -0.92195 1.19475 -3.00753 -0.89274 -0.94268 1.13822 -3.03018 -2.97817 -0.89726 1.21752 -2.19626 0.98193 0.00704 -3.09796 2.03891 -1.06608 0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00006 0.00002 0.00004 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00005 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00007 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00009 0.00000 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00005 0.00000 -0.00008 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00006 0.00008 0.00006 -0.00002 0.00000 -0.00006 0.00017 -0.00009 0.00003 -0.00009 0.00000 -0.00005 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00006 -0.00001 0.00002 -0.00005 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00007 0.00000 0.00002 0.00000 0.00005 -0.00002 -0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00042 0.00007 -0.00001 -0.00037 -0.00004 0.00004 0.00013 -0.00006 0.00002 0.00010 -0.00003 0.00005 0.00013 -0.00018 -0.00018 -0.00019 -0.00023 -0.00023 -0.00025 -0.00014 -0.00015 -0.00016 0.00021 0.00022 0.00027 0.00017 0.00018 0.00022 0.00012 0.00013 0.00018 -0.00100 -0.00106 -0.00104 -0.00096 -0.00102 -0.00100 -0.00090 -0.00095 -0.00094 0.00034 0.00037 0.00027 0.00026 0.00029 0.00019 0.00016 0.00019 0.00009 -0.00012 -0.00016 -0.00020 -0.00014 -0.00018 -0.00021 -0.00010 -0.00014 -0.00017 -0.00061 -0.00061 -0.00063 -0.00058 -0.00058 -0.00060 -0.00054 -0.00055 -0.00056 -0.00025 0.00011 -0.00030 0.00006 -0.00031 0.00006 0.00011 -0.00005 0.00000 0.00005 0.00008 0.00018 0.00006 0.00015 -0.00017 0.00002 0.00006 0.00010 0.00002 -0.00020 0.00002 0.00002 0.00004 -0.00006 0.00000 0.00007 0.00001 -0.00002 0.00001 0.00011 -0.00006 -0.00007 0.00005 0.00001 -0.00001 -0.00012 0.00002 0.00011 0.00014 0.00006 -0.00043 0.00004 0.00019 0.00002 -0.00023 -0.00014 0.00024 0.00005 0.00021 -0.00013 -0.00013 0.00017 0.00037 0.00011 -0.00010 -0.00044 -0.00014 0.00008 0.00016 -0.00002 -0.00007 -0.00001 0.00011 -0.00009 0.00003 -0.00001 -0.00005 0.00001 0.00016 0.00000 -0.00002 -0.00001 0.00001 -0.00013 -0.00008 0.00004 0.00016 0.00019 -0.00022 -0.00009 -0.00002 -0.00026 -0.00004 0.00014 0.00025 -0.00005 0.00033 -0.00028 -0.00005 -0.00016 -0.00023 -0.00066 -0.00072 0.00209 0.00233 0.00244 0.00227 0.00251 0.00261 0.00201 0.00224 0.00235 0.00009 0.00015 0.00001 -0.00009 -0.00003 -0.00016 -0.00024 -0.00018 -0.00032 -0.00057 -0.00057 -0.00053 -0.00033 -0.00033 -0.00030 -0.00006 -0.00006 -0.00003 0.00191 0.00200 0.00181 0.00186 0.00195 0.00176 0.00169 0.00178 0.00159 0.00041 0.00024 0.00046 0.00008 -0.00009 0.00013 0.00005 -0.00012 0.00010 -0.00199 -0.00220 -0.00222 -0.00179 -0.00200 -0.00201 -0.00230 -0.00251 -0.00253 -0.00151 -0.00151 -0.00178 -0.00151 -0.00151 -0.00179 -0.00122 -0.00122 -0.00149 0.00129 0.00135 0.00130 0.00136 0.00115 0.00120 0.00002 -0.00005 -0.00003 0.00002 0.00008 0.00022 0.00003 0.00011 -0.00020 0.00002 0.00007 0.00006 0.00002 -0.00028 -0.00001 -0.00001 0.00002 -0.00009 -0.00002 0.00005 -0.00001 -0.00001 -0.00003 0.00009 -0.00007 -0.00008 0.00003 0.00000 -0.00004 -0.00011 0.00002 0.00009 0.00008 0.00014 -0.00037 0.00002 0.00019 -0.00004 -0.00006 -0.00023 0.00026 -0.00004 0.00021 -0.00019 -0.00015 0.00017 0.00039 0.00009 -0.00016 -0.00037 -0.00012 0.00010 0.00018 -0.00004 -0.00010 -0.00002 0.00014 -0.00010 -0.00002 -0.00003 0.00001 0.00000 0.00018 -0.00005 0.00003 -0.00005 0.00000 -0.00012 -0.00010 0.00006 0.00020 0.00022 -0.00029 -0.00009 0.00001 -0.00026 0.00001 0.00013 0.00022 -0.00009 0.00034 -0.00031 -0.00004 0.00025 -0.00017 -0.00067 -0.00109 0.00205 0.00237 0.00256 0.00221 0.00252 0.00272 0.00197 0.00229 0.00248 -0.00009 -0.00003 -0.00019 -0.00032 -0.00025 -0.00041 -0.00039 -0.00033 -0.00048 -0.00036 -0.00035 -0.00027 -0.00016 -0.00015 -0.00007 0.00006 0.00007 0.00015 0.00091 0.00094 0.00077 0.00090 0.00093 0.00076 0.00079 0.00082 0.00065 0.00075 0.00060 0.00073 0.00034 0.00020 0.00033 0.00021 0.00007 0.00019 -0.00211 -0.00236 -0.00242 -0.00192 -0.00217 -0.00223 -0.00239 -0.00264 -0.00270 -0.00212 -0.00212 -0.00241 -0.00209 -0.00209 -0.00238 -0.00176 -0.00176 -0.00206 0.00104 0.00146 0.00100 0.00142 0.00084 0.00126 2.39485 2.62412 1.92686 1.92289 2.96763 2.94320 2.93087 2.93760 2.97052 2.09949 2.10048 2.92307 2.95608 2.94458 2.09156 2.09225 2.09027 2.09002 2.09146 2.08626 2.09151 2.08164 2.09217 2.08836 2.08629 2.08043 2.08951 2.08785 2.09059 2.05903 2.14415 2.07999 1.85467 1.96830 1.95311 1.89480 1.87571 1.91323 2.14017 1.86918 1.86694 1.85552 1.87471 1.83642 1.98130 1.86526 1.96259 1.88445 1.88971 1.87617 1.94011 1.94043 1.93152 1.88514 1.88278 1.88158 1.94245 1.91791 1.95917 1.88245 1.87849 1.88056 1.91754 1.96278 1.93727 1.87766 1.88003 1.88568 1.92391 1.92254 1.95049 1.89709 1.90720 1.86093 1.91227 1.93622 1.96291 1.88603 1.87801 1.88591 2.09947 2.15346 2.02967 0.00398 3.10978 -3.13093 -0.02514 -2.88417 1.25089 -0.71077 -0.81024 -2.95837 1.36316 1.35655 -0.79157 -2.75323 1.11961 -0.98119 -3.07173 -1.00199 -3.10278 1.08986 -3.07007 1.11233 -0.97822 -0.96280 -3.04681 1.14398 1.08760 -0.99641 -3.08880 3.13182 1.04781 -1.04459 3.02803 -1.16433 0.95053 0.99827 3.08910 -1.07923 -1.05788 1.03294 -3.13538 -0.94721 -3.02279 1.20571 1.20717 -0.86841 -2.92310 -3.11710 1.09051 -0.96419 -0.85686 -2.95027 1.26765 1.20768 -0.88574 -2.95100 -3.04917 1.14060 -0.92465 1.19263 -3.00965 -0.89515 -0.94478 1.13613 -3.03256 -2.97994 -0.89903 1.21547 -2.19522 0.98339 0.00804 -3.09653 2.03975 -1.06483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.009332 0.002232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.845830e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 29 30 4 6 7 8 5 12 13 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1.2673 1.3887 1.0197 1.0175 1.5704 1.5574 1.5509 1.5545 1.572 1.111 1.1115 1.5468 1.5643 1.5584 1.1068 1.1072 1.1061 1.106 1.1068 1.104 1.1068 1.1016 1.1071 1.1051 1.1041 1.101 1.1057 1.1048 1.1063 -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 = -0.0001|-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 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 11 11 29 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 9 9 10 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 30 30 6 7 8 7 8 8 5 12 13 12 13 13 9 10 11 10 11 11 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 5 5 117.9799 122.8492 119.1695 106.26 112.767 111.9265 108.5628 107.4593 109.6222 122.6265 107.1088 106.9528 106.3154 107.401 105.2297 113.5287 106.8612 112.4258 107.9655 108.2811 107.5182 111.167 111.1723 110.6579 108.0128 107.8812 107.8078 111.2861 109.8939 112.2533 107.8581 107.6293 107.7483 109.8564 112.4618 110.9955 107.5844 107.7179 108.0487 110.2375 110.1497 111.7435 108.6825 109.2911 106.6282 109.5648 110.9518 112.466 108.0544 107.5894 108.0596 120.2712 123.4019 116.2937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29 29 30 30 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 9 9 10 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 1 5 1 5 5 12 13 5 12 13 5 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 9 10 11 9 10 11 9 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 0.2136 178.1865 -179.3509 -1.3779 -165.3682 71.5351 -40.8709 -46.5498 -169.6466 77.9474 77.6117 -45.4851 -157.8911 64.1538 -56.2161 -175.9868 -57.3917 -177.7616 62.4678 -175.8797 63.7504 -56.0202 -55.1436 -174.5492 65.5605 62.3245 -57.081 -176.9713 179.4366 60.0311 -59.8593 173.441 -66.7652 54.4173 57.1448 176.9387 -61.8789 -60.6577 59.1361 -179.6814 -54.3137 -173.2274 69.04 69.146 -49.7677 -167.5003 -178.6086 62.4777 -55.2549 -48.9735 -168.903 72.7697 69.3049 -50.6247 -168.952 -174.5672 65.5032 -52.8241 68.4542 -172.3185 -51.1503 -54.0118 65.2154 -173.6164 -170.6366 -51.4094 69.7588 -125.8363 56.2607 0.4031 -177.4999 116.8209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:6,7,8,9,10,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248750 0.000000 3.924683 3.799920 0.000000 3.549880 3.062204 1.556995 0.000000 2.452808 2.521476 2.690791 1.544869 0.000000 5.288900 4.666994 1.549022 2.493269 3.948223 0.000000 3.276295 3.381124 1.534752 2.572435 3.136387 2.503841 0.000000 4.565545 5.031235 1.539817 2.555432 3.349780 2.501173 2.508669 0.000000 2.738861 3.790172 3.208200 2.561841 1.531755 4.657204 3.643851 3.147845 0.000000 3.428532 2.991454 3.982768 2.510517 1.543642 4.970385 4.576880 4.647466 2.497877 0.000000 1.220912 1.398495 3.260381 2.560197 1.548509 4.500308 2.943530 4.161812 2.487514 2.487115 0.000000 4.459004 4.036667 2.163410 1.110440 2.152723 2.773445 3.496994 2.665383 2.820466 2.664714 3.494027 0.000000 3.928141 2.742935 2.170650 1.107719 2.165212 2.549830 2.935285 3.470572 3.499462 2.702143 2.785612 1.758291 0.000000 5.362163 4.314151 2.203023 2.766343 4.164737 1.093406 2.755421 3.473773 5.158137 5.039364 4.482838 3.214877 2.370065 0.000000 5.978445 5.307648 2.202318 2.727204 4.255652 1.093685 3.474466 2.770704 4.905957 5.050331 5.100201 2.557039 2.800041 1.768418 0.000000 5.889396 5.460705 2.194340 3.468525 4.831125 1.095129 2.758085 2.731711 5.362847 5.974787 5.258848 3.753018 3.604183 1.759430 1.760835 0.000000 3.261885 2.765204 2.193953 2.805910 3.324272 2.794832 1.093354 3.480486 4.186336 4.580336 2.795919 3.844205 2.761039 2.599427 3.802027 3.161813 0.000000 4.157865 4.373451 2.184836 3.525814 4.194976 2.722758 1.095518 2.775230 4.531405 5.652753 3.987621 4.329242 3.869923 3.048533 3.743862 2.521260 1.760693 0.000000 2.478415 3.283705 2.197863 2.903950 2.917172 3.482924 1.098523 2.756458 3.111217 4.428006 2.512877 3.835840 3.456005 3.797021 4.354139 3.755871 1.769077 1.756423 0.000000 5.279002 5.792672 2.189562 3.512328 4.366498 2.712954 2.785987 1.094758 4.136032 5.713455 4.993481 3.661370 4.301691 3.725627 3.065294 2.484101 3.800840 2.604013 3.127422 0.000000 4.036378 4.974516 2.192120 2.883928 3.142974 3.475353 2.738620 1.099341 2.500352 4.500064 3.873872 3.086383 3.921323 4.346462 3.807334 3.729976 3.753396 3.095088 2.527798 1.763753 0.000000 5.289787 5.617087 2.196606 2.762923 3.644945 2.799762 3.477897 1.093239 3.391755 4.677796 4.759618 2.408767 3.672408 3.816396 2.624055 3.138533 4.348802 3.796790 3.762570 1.764800 1.769216 0.000000 3.825950 4.663763 3.546916 2.846202 2.186145 4.841144 4.331998 3.189893 1.093557 2.745888 3.462155 2.661688 3.833681 5.458942 4.853773 5.559601 4.953602 5.153084 3.955320 4.206891 2.637715 3.075928 0.000000 2.596075 4.012414 4.215012 3.518904 2.185567 5.690752 4.411657 4.170553 1.098331 2.768362 2.683653 3.822605 4.333136 6.120052 5.982883 6.386337 4.858639 5.296138 3.692794 5.098725 3.394010 4.447977 1.776087 0.000000 2.754664 4.108999 2.890960 2.824045 2.187991 4.415942 3.102834 2.564866 1.102026 3.475470 2.777225 3.215797 3.833217 5.028223 4.803034 4.926189 3.849593 3.818972 2.443277 3.391625 1.689397 3.065155 1.774460 1.759669 0.000000 4.341853 4.039972 4.279720 2.813121 2.189989 5.166888 5.158629 4.694792 2.719766 1.096138 3.458408 2.509486 3.135693 5.369574 5.023737 6.177350 5.306495 6.182038 5.069142 5.786108 4.591426 4.472672 2.510270 3.083692 3.745697 0.000000 3.336046 3.235181 4.849948 3.479378 2.193434 5.957306 5.232906 5.431096 2.770101 1.097509 2.680587 3.705222 3.693521 6.014636 6.105134 6.924508 5.210929 6.312578 4.888590 6.486943 5.100685 5.525982 3.120633 2.587488 3.788095 1.761733 0.000000 3.908756 2.776573 4.249832 2.737368 2.211039 4.970101 4.811183 5.182560 3.475895 1.093446 2.812610 2.950944 2.466120 4.814702 5.040811 6.026237 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3.182927 3.004626 1.100957 3.490917 2.716079 3.455616 3.941955 5.217945 5.126417 5.222534 3.858221 3.945248 2.414949 3.809231 2.173157 3.600060 1.799204 1.768249 0.000000 4.385568 4.051595 4.268791 2.812866 2.197261 5.151837 5.196914 4.657263 2.695340 1.105705 3.482336 2.443145 3.197149 5.396145 4.952615 6.157798 5.380489 6.207805 5.103112 5.760352 4.544315 4.437930 2.560705 2.890279 3.762154 0.000000 3.383844 3.216874 4.916836 3.498358 2.214418 5.980499 5.357263 5.538938 2.809443 1.104843 2.693968 3.670151 3.706837 6.026468 6.064547 6.975064 5.332088 6.448246 5.036622 6.603137 5.248186 5.636130 3.285986 2.511492 3.763793 1.788987 0.000000 4.012636 2.810873 4.259569 2.710592 2.234621 4.919352 4.923771 5.188392 3.503141 1.106316 2.869649 2.821414 2.461469 4.786652 4.888895 6.000881 4.730945 5.994243 4.983425 6.214496 5.265241 5.188084 3.808821 3.738631 4.386776 1.784892 1.789541 0.000000 2.513376 1.019669 4.676142 4.016022 3.437693 5.430831 4.080860 5.972991 4.587662 3.918787 2.072850 4.989968 3.610924 4.931107 6.097338 6.196185 3.314788 5.001374 3.952296 6.649156 5.948684 6.615304 5.530790 4.764674 4.712466 5.002607 3.962387 3.713974 0.000000 3.233143 1.017539 3.869609 2.863523 2.686336 4.396363 3.863702 5.245909 4.175066 2.866443 2.120530 3.665942 2.172239 3.878719 4.825094 5.344933 3.202423 4.873270 4.049493 6.036179 5.432905 5.649790 4.863012 4.564767 4.578980 3.840359 3.301078 2.338187 1.756845 0.000000 1.4490616 0.7692086 0.7177120 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5303 LenP2D= 18448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.95D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.299973069009 -483.332209729035 -0.032236660026 -483.575436090952 -0.243226361917 -482.786565889833 0.788870201119 -483.602009945308 -0.815444055475 -483.685795628981 -0.083785683673 -483.686503062407 -0.000707433426 -483.686595451910 -0.000092389502 -483.686603301510 -0.000007849601 -483.686881287949 -0.000277986439 -483.686881708382 -0.000000420433 -483.686881620646 0.000000087737 -483.686881891864 -0.000000271219 -483.686881909605 -0.000000017740 -483.686881909947 -0.000000000343 -483.686881909998 -0.000000000050 -483.686881910005 -0.000000000007 -483.686881910 17 4.816905942509e+02 -2.530780094388e+03 8.628366351928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.15687674e-01 -2.32969509e-01 -1.27265541e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024260626 0.018665444 0.059730728 0.004132375 -0.009234212 0.002215061 0.004760975 -0.000443065 -0.003656445 0.004885193 -0.003440971 -0.004596884 -0.003836938 0.002530318 -0.000082666 -0.000269060 -0.000099216 0.003182370 -0.001847204 0.002450066 0.005966505 -0.001920471 0.000662291 0.006428711 -0.001768155 0.003789637 0.010477044 -0.004037506 -0.003222045 -0.001148750 0.012315430 -0.006137346 -0.051694069 -0.000258635 -0.000521025 -0.000132934 -0.000125942 0.001719298 -0.001813129 -0.003247794 0.005077325 -0.006703208 0.001260798 -0.008135979 -0.003457970 0.005246764 0.002654467 0.004782841 -0.002539744 0.004091310 -0.006088806 0.007575078 0.001223094 0.002351566 -0.002129227 0.000061918 0.001792862 0.006733476 0.004122512 0.001799480 0.004447918 -0.000738671 0.001244898 0.001701272 -0.007968316 -0.003702186 0.003415672 -0.007027803 -0.002563186 -0.004035609 0.000238338 -0.000701872 -0.006558514 -0.000318339 -0.000503148 0.003632856 -0.005952903 0.000494465 -0.004816322 0.001145950 0.001961130 0.000885887 0.003666234 -0.007183061 -0.005491508 0.008503760 0.005580848 0.006149560 -0.007362070 -0.013980197 0.059730728 0.010033692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -483.697092929097 -483.697141966038 -0.000049036941 -483.697140845376 0.000001120662 -483.697142349151 -0.000001503775 -483.697181291567 -0.000038942417 -483.697181580760 -0.000000289192 -483.697181497473 0.000000083287 -483.697181634109 -0.000000136636 -483.697181650494 -0.000000016385 -483.697181650583 -0.000000000088 -483.697181650606 -0.000000000024 -483.697181650613 -0.000000000007 -483.697181651 12 4.810976454837e+02 -2.508562324863e+03 8.521159199300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 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 O O O O O O O O O O O O O O O O O O O O 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 -18.725170 -14.017005 -9.995938 -9.923514 -9.911760 -9.897925 -9.892735 -9.879584 -9.874934 -9.874346 -9.870653 -0.938301 -0.821333 -0.751101 -0.717226 -0.618942 -0.612588 -0.607613 -0.605452 -0.569855 -0.507738 -0.482755 -0.469393 -0.420985 -0.405297 -0.400357 -0.386125 -0.371919 -0.363355 -0.356545 -0.346191 -0.336935 -0.330553 -0.323071 -0.317993 -0.311221 -0.304142 -0.303015 -0.291129 -0.274401 -0.269949 -0.258156 -0.223480 -0.193503 -0.019221 0.039738 0.079369 0.095399 0.102335 0.109327 0.110113 0.121253 0.125799 0.128527 0.133200 0.146461 0.151608 0.158992 0.160475 0.167068 0.175464 0.178211 0.184553 0.188613 0.195464 0.203730 0.209053 0.221327 0.227052 0.238204 0.249698 0.257088 0.264002 0.267539 0.285529 0.294624 0.299694 0.316024 0.324189 0.334802 0.341017 0.356310 0.366140 0.370451 0.393393 0.395525 0.405569 0.415213 0.427215 0.437004 0.452374 0.465533 0.487376 0.502713 0.514615 0.528802 0.531897 0.559563 0.561423 0.568884 0.603547 0.666442 0.679964 0.728293 0.782559 0.820271 0.839640 0.857680 0.888763 0.890174 0.929410 0.958913 0.972370 0.976996 0.998084 1.000344 1.046694 1.053114 1.076019 1.103585 1.107222 1.124649 1.144536 1.153572 1.173132 1.191362 1.204653 1.216295 1.257949 1.269152 1.282483 1.310505 1.349172 1.378972 1.429593 1.484371 1.757444 22.452033 22.525097 22.585298 22.639443 22.643409 22.654143 22.665137 22.702578 22.711576 31.471440 41.591034 29.117184 22.045636 15.957643 15.959580 15.961529 15.957586 15.956410 15.956467 15.956393 15.956097 15.956218 2.478239 2.126126 1.340403 1.381058 1.306526 1.371403 1.324861 1.368129 1.601799 1.503282 1.359082 1.346045 1.168238 0.984041 0.981393 1.024402 1.158393 1.390438 1.267711 1.222404 1.270135 1.051140 1.309499 1.181681 1.091206 1.141724 1.395000 1.284888 1.293317 1.320954 1.397484 1.997490 2.329593 2.131914 1.225334 1.133436 1.172705 1.100953 1.249102 1.174711 1.126319 1.163866 1.262165 1.142151 1.059212 1.055465 1.022131 1.041304 1.191245 1.107174 1.129089 1.085957 1.414537 1.362258 1.020559 1.178828 1.271424 1.347932 1.463738 1.367538 1.564914 1.579236 1.358150 1.331429 1.484925 1.286315 1.574050 1.639052 1.630894 1.312437 1.724548 1.923600 1.919778 2.304520 1.019850 2.479394 2.122065 2.357897 2.402394 1.828846 1.808384 2.638530 2.067160 2.115366 2.229415 2.643277 2.003638 2.010107 2.098849 1.887753 1.920066 2.191481 2.102748 2.706011 2.880655 2.582088 2.896191 2.877116 2.987593 3.152136 3.130374 2.855137 3.028541 3.101838 3.035173 2.734265 2.756470 2.730834 2.645771 2.712821 2.669200 2.625769 2.679199 2.655822 2.743410 2.716504 2.687353 2.672395 2.750136 2.709790 2.710349 3.043789 3.089383 3.017397 3.391960 5.216304 57.406725 57.410195 57.400505 57.399588 57.393690 57.397663 57.397676 57.381362 57.385718 80.073920 105.842356 4.810976454837D+02 PT1784.700S Thu Nov 9 18:12:38 2017 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.224266 -0.634326 0.323170 -0.445908 0.203654 -0.745628 -0.742917 -0.720193 -0.733864 -0.733538 0.172751 0.203752 0.177436 0.210210 0.214686 0.218483 0.212368 0.211872 0.246957 0.212800 0.220929 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85919 0.97104 0.86133 1.04775 1.23123 1.10221 0.36276 0.40036 0.29371 1.15913 0.83126 0.82425 0.73315 1.14441 1.01409 0.98190 0.47958 0.26874 0.18756 1.17442 0.81404 0.72647 0.48070 0.84314 0.85448 0.84844 0.01065 -0.02666 -0.03093 1.17438 0.81408 0.72284 0.66601 0.84708 0.90906 0.87459 0.03803 0.21350 0.15788 1.17439 0.81395 0.72573 0.51759 0.85240 0.83866 0.87400 0.01993 0.02697 -0.02640 1.17430 0.81423 0.72553 0.70668 0.88692 0.91293 0.89258 0.18894 0.22815 0.19611 1.17425 0.81425 0.72236 0.72187 0.92301 0.87054 0.91314 0.19254 0.15585 0.22844 1.17427 0.81425 0.72445 0.70759 0.91437 0.89184 0.89388 0.22074 0.19126 0.19278 1.17424 0.81427 0.72392 0.71539 0.92964 0.90579 0.87434 0.23025 0.21373 0.14975 1.17428 0.81423 0.72508 0.71125 0.90732 0.89974 0.88710 0.21445 0.20673 0.18029 1.17463 0.81392 0.79250 0.26732 0.74893 0.87581 0.82225 0.15171 0.15229 0.00907 0.51274 0.28681 0.51657 0.31386 0.51196 0.28163 0.51143 0.27855 0.51110 0.27450 0.51161 0.28027 0.51101 0.28634 0.51115 0.25011 0.51114 0.28188 0.51507 0.24503 0.51162 0.28604 0.51187 0.29067 0.51014 0.26557 0.51146 0.25466 0.51021 0.26852 0.51004 0.25504 0.51314 0.29052 0.48848 0.18178 0.49435 0.19924 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.262086 -0.624074 0.305240 -0.417445 0.182766 -0.726371 -0.716242 -0.725421 -0.731316 -0.720491 0.191566 0.200444 0.169564 0.206404 0.210022 0.214407 0.208125 0.202648 0.238745 0.206977 0.239904 0.202334 0.197465 0.224289 0.233880 0.221270 0.234912 0.196333 0.329734 0.306413 0.00000 5.16988221e-01 -3.09878353e-01 -1.38461590e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3141 -0.7876 -3.5193 3.8383 -74.8415 -68.6018 -69.1060 1.7608 7.0058 -5.8008 -3.9917 2.2480 1.7437 1.7608 7.0058 -5.8008 -4.3589 9.6790 -3.1872 -8.7954 -2.5007 -5.8619 -5.0397 6.5069 -10.4316 13.9382 -1487.6732 -603.7426 -506.8663 36.4485 -11.5227 -15.2791 -9.8918 -29.4859 -3.7506 -344.5074 -347.0427 -190.8771 -14.0479 6.3230 2.8027 0 -483.6971817 3.393E-9 2.606E-5 -2.9677426,1.6713275,1.2964151,1.3090766,5.2086535,-4.3127809 C01 [X(C9H19N1O1)] 0.5169882 -0.3098784 -1.3846159 @ -0.000023739 -0.000039694 0.000068080 -0.000036989 -0.000038443 -0.000008662 -0.000044559 0.000012192 0.000010303 -0.000048635 -0.000020129 0.000065018 0.000018798 0.000081008 -0.000024630 0.000033395 0.000001024 -0.000020623 0.000006240 0.000041474 -0.000005694 0.000004168 -0.000024826 -0.000001734 -0.000057376 0.000029782 0.000025193 -0.000000578 -0.000006018 -0.000044382 0.000032675 0.000015534 -0.000099482 0.000011738 0.000001199 -0.000011876 0.000009361 -0.000011360 -0.000034544 -0.000003551 0.000006720 0.000002211 0.000007873 0.000007021 -0.000008205 0.000009228 0.000010368 -0.000007093 0.000012198 -0.000006095 0.000031576 0.000000183 -0.000011839 0.000001068 -0.000012263 -0.000010042 0.000012907 -0.000003092 -0.000014487 0.000011232 0.000006828 -0.000007882 -0.000008710 -0.000001526 0.000000615 0.000010537 0.000037838 -0.000023819 -0.000000997 0.000022295 0.000022172 0.000001906 -0.000001261 -0.000046368 -0.000006154 0.000016046 -0.000004823 0.000005656 0.000002825 0.000023394 0.000008813 -0.000016394 0.000026163 0.000006429 -0.000000948 -0.000008865 0.000022537 0.000019222 -0.000003975 -0.000000681 138.1024 AuxInfo=1/0/N:6,7,8,9,10,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000208725 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31957.inp" -scrdir="/scratch/" chk=000208725-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 000208725 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000325 0.000097 0.077842 0.025286 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.6515866379 148 340 148 44 44 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 30 30 30 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 0 138.1024 AuxInfo=1/0/N:6,7,8,9,10,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304043 0.000000 4.107682 3.898584 0.000000 3.631293 3.056566 1.570361 0.000000 2.491761 2.504796 2.756692 1.572039 0.000000 5.434909 4.701695 1.557362 2.502186 3.995488 0.000000 3.485993 3.585105 1.550933 2.599316 3.209811 2.523609 0.000000 4.848664 5.181373 1.554450 2.589479 3.464608 2.508852 2.537896 0.000000 2.771821 3.798588 3.284918 2.608700 1.546791 4.743744 3.680892 3.306057 0.000000 3.493501 2.995281 4.021614 2.518892 1.564277 4.976264 4.675995 4.698637 2.516376 0.000000 1.267291 1.388651 3.397148 2.601711 1.558353 4.587214 3.127852 4.372708 2.516593 2.518524 0.000000 4.532337 3.991366 2.174130 1.110990 2.164921 2.793060 3.520959 2.683032 2.886125 2.604164 3.514913 0.000000 3.959681 2.682728 2.172399 1.111487 2.179861 2.528417 2.960369 3.489372 3.536064 2.731216 2.775448 1.765917 0.000000 5.436189 4.298956 2.212516 2.779486 4.191709 1.106811 2.756368 3.491424 5.216234 5.055458 4.512179 3.253437 2.353312 0.000000 6.098662 5.271382 2.212857 2.711638 4.275613 1.107175 3.502627 2.790067 4.998084 4.989711 5.145944 2.551731 2.741990 1.791298 0.000000 6.090754 5.558923 2.205516 3.486543 4.898157 1.106115 2.790351 2.716934 5.460218 5.998601 5.395242 3.769895 3.600621 1.788945 1.788405 0.000000 3.400256 2.961391 2.207754 2.829750 3.381280 2.796814 1.106038 3.513783 4.206300 4.692900 2.929845 3.868738 2.781963 2.571112 3.806237 3.185986 0.000000 4.415677 4.608793 2.190553 3.550721 4.278814 2.732248 1.106767 2.775764 4.585850 5.751965 4.198817 4.346688 3.891900 3.046818 3.769701 2.537771 1.788585 0.000000 2.732898 3.523030 2.218323 2.925049 2.987937 3.508759 1.103971 2.809018 3.122481 4.539311 2.733001 3.852227 3.479369 3.799233 4.386695 3.797378 1.783722 1.785667 0.000000 5.568226 5.946552 2.193182 3.543040 4.477084 2.713185 2.781338 1.106789 4.293710 5.771443 5.203404 3.693364 4.308987 3.724802 3.106135 2.450382 3.797582 2.559382 3.154967 0.000000 4.391030 5.193543 2.222205 2.924177 3.279867 3.497126 2.806311 1.101560 2.664167 4.575429 4.147346 3.084676 3.961656 4.380893 3.822187 3.737336 3.833516 3.139489 2.626969 1.781875 0.000000 5.579040 5.732631 2.208016 2.806654 3.783940 2.770650 3.511853 1.107143 3.624204 4.723888 4.964983 2.438733 3.684647 3.809350 2.592835 3.074407 4.379756 3.793781 3.832905 1.787899 1.787433 0.000000 3.868527 4.660767 3.410932 2.779724 2.190037 4.741108 4.174876 3.061494 1.105061 2.830947 3.487879 2.631716 3.804154 5.375403 4.778739 5.434271 4.829720 4.979332 3.784631 4.087835 2.458042 3.063176 0.000000 2.782121 4.086645 4.353020 3.551075 2.188160 5.805572 4.600254 4.388792 1.104054 2.671663 2.797978 3.802287 4.349498 6.204201 6.052209 6.543783 5.019403 5.520235 3.909820 5.349545 3.660234 4.676262 1.794914 0.000000 2.616289 4.054958 3.137929 2.986277 2.205990 4.689487 3.182927 3.004626 1.100957 3.490916 2.716079 3.455616 3.941955 5.217945 5.126417 5.222534 3.858220 3.945247 2.414948 3.809231 2.173157 3.600060 1.799204 1.768249 0.000000 4.385568 4.051596 4.268792 2.812867 2.197262 5.151837 5.196914 4.657262 2.695340 1.105705 3.482336 2.443145 3.197150 5.396145 4.952615 6.157798 5.380490 6.207805 5.103112 5.760353 4.544315 4.437930 2.560705 2.890280 3.762155 0.000000 3.383844 3.216874 4.916836 3.498358 2.214418 5.980498 5.357263 5.538938 2.809444 1.104843 2.693967 3.670151 3.706837 6.026467 6.064546 6.975064 5.332088 6.448246 5.036621 6.603137 5.248186 5.636130 3.285987 2.511493 3.763793 1.788988 0.000000 4.012636 2.810873 4.259569 2.710592 2.234621 4.919352 4.923771 5.188391 3.503140 1.106316 2.869649 2.821414 2.461469 4.786652 4.888894 6.000880 4.730945 5.994242 4.983425 6.214495 5.265240 5.188084 3.808821 3.738631 4.386776 1.784892 1.789541 0.000000 2.513376 1.019669 4.676142 4.016022 3.437692 5.430830 4.080860 5.972990 4.587662 3.918787 2.072850 4.989968 3.610925 4.931107 6.097338 6.196185 3.314788 5.001375 3.952295 6.649156 5.948683 6.615304 5.530790 4.764674 4.712465 5.002607 3.962386 3.713973 0.000000 3.233143 1.017539 3.869609 2.863523 2.686335 4.396363 3.863702 5.245909 4.175066 2.866443 2.120531 3.665942 2.172240 3.878719 4.825094 5.344933 3.202422 4.873270 4.049493 6.036180 5.432905 5.649790 4.863012 4.564767 4.578980 3.840359 3.301078 2.338187 1.756845 0.000000 C9H19NO 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 0 138.1024 AuxInfo=1/0/N:6,7,8,9,10,4,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:7.3,11.1/rA:30O1NCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4490616 0.7692087 0.7177120 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= 5460 NPrTT= 26853 LenC2= 5303 LenP2D= 18448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.95D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -483.318923899899 -483.297737583240 0.021186316660 -483.540965266139 -0.243227682899 -482.730379197457 0.810586068682 -483.627736376154 -0.897357178697 -483.695715380768 -0.067979004613 -483.696996458320 -0.001281077552 -483.697231573116 -0.000235114796 -483.697240912343 -0.000009339226 -483.697182228193 0.000058684150 -483.697182441685 -0.000000213492 -483.697182451082 -0.000000009396 -483.697182681278 -0.000000230197 -483.697182703466 -0.000000022188 -483.697182703741 -0.000000000275 -483.697182703793 -0.000000000052 -483.697182703799 -0.000000000006 -483.697182704 17 4.810976188127e+02 -2.508562334962e+03 8.521159468080e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454436. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.92D-15 1.08D-09 XBig12= 1.24D+02 5.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.92D-15 1.08D-09 XBig12= 2.43D+01 9.24D-01. 90 vectors produced by pass 2 Test12= 4.92D-15 1.08D-09 XBig12= 2.63D-02 1.31D-02. 90 vectors produced by pass 3 Test12= 4.92D-15 1.08D-09 XBig12= 5.88D-06 2.11D-04. 38 vectors produced by pass 4 Test12= 4.92D-15 1.08D-09 XBig12= 2.98D-10 1.49D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.08D-09 XBig12= 7.32D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.762 0.805 102.958 0.857 -1.982 103.709 158.670 5.253 164.305 9.196 -5.231 193.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.400S Thu Nov 9 18:18:16 2017 -18.72517 -14.01702 -9.99594 -9.92352 -9.91176 -9.89793 -9.89274 -9.87958 -9.87494 -9.87435 -9.87064 -0.93830 -0.82134 -0.75110 -0.71723 -0.61894 -0.61259 -0.60761 -0.60545 -0.56986 -0.50774 -0.48276 -0.46939 -0.42098 -0.40530 -0.40035 -0.38612 -0.37192 -0.36336 -0.35654 -0.34619 -0.33694 -0.33055 -0.32307 -0.31799 -0.31122 -0.30414 -0.30301 -0.29113 -0.27440 -0.26995 -0.25816 -0.22348 -0.19350 -0.01922 0.03974 0.07937 0.09539 0.10234 0.10933 0.11011 0.12126 0.12580 0.12853 0.13321 0.14647 0.15160 0.15899 0.16048 0.16707 0.17548 0.17822 0.18456 0.18861 0.19546 0.20373 0.20904 0.22133 0.22706 0.23821 0.24971 0.25709 0.26400 0.26754 0.28554 0.29463 0.29969 0.31602 0.32420 0.33481 0.34102 0.35632 0.36616 0.37045 0.39339 0.39553 0.40557 0.41522 0.42722 0.43704 0.45235 0.46552 0.48737 0.50268 0.51461 0.52880 0.53188 0.55956 0.56142 0.56889 0.60354 0.66644 0.67995 0.72832 0.78258 0.82026 0.83964 0.85768 0.88878 0.89018 0.92941 0.95890 0.97237 0.97698 0.99810 1.00034 1.04669 1.05311 1.07603 1.10359 1.10723 1.12464 1.14453 1.15357 1.17314 1.19137 1.20465 1.21629 1.25795 1.26915 1.28251 1.31051 1.34920 1.37899 1.42960 1.48438 1.75743 22.45203 22.52510 22.58530 22.63944 22.64341 22.65415 22.66514 22.70258 22.71158 31.47143 41.59104 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 O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.262088 -0.624062 0.305565 -0.417510 0.182620 -0.726464 -0.716196 -0.725534 -0.731195 -0.720416 0.191576 0.200427 0.169593 0.206402 0.210021 0.214403 0.208107 0.202603 0.238689 0.206983 0.239899 0.202341 0.197443 0.224284 0.233856 0.221260 0.234909 0.196321 0.329730 0.306431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.262088 0.012100 0.305565 -0.047490 0.182620 -0.095637 -0.066798 -0.076311 -0.075612 -0.067926 0.191576 0.00000 4.02573029e-01 -1.79390682e-02 1.45542936e+00 1.09762415e+02 8.05229103e-01 1.02957660e+02 8.56798605e-01 -1.98154468e+00 1.03709427e+02 -16.8574 -0.0003 -0.0003 0.0002 5.4878 14.5570 46.5341 57.5578 105.7867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4507 57.4711 105.6281 164.9583 196.4397 208.8423 222.6641 236.7971 252.4826 256.2843 267.6079 285.5467 304.2940 329.4391 363.2380 372.1308 402.4417 410.9514 470.4947 483.5473 500.4129 543.2268 582.3018 681.3403 736.4527 742.3809 832.1348 872.0690 910.9157 925.4712 929.3529 941.3641 942.7446 974.4838 1002.3378 1022.5383 1030.2437 1048.6131 1123.8879 1141.9518 1198.6412 1214.3199 1228.5399 1253.6799 1292.7690 1335.9044 1340.1515 1371.6005 1379.1759 1380.5877 1397.7436 1404.7578 1448.6686 1457.0656 1459.3557 1463.0340 1467.6346 1471.7823 1475.8601 1477.1309 1487.2968 1493.3648 1499.8846 1582.3487 1629.9750 2940.5200 2961.5286 2971.4933 2972.5983 2976.5193 2993.0308 2994.0730 3054.8090 3058.6648 3060.3323 3066.2737 3067.9561 3078.6543 3081.1480 3085.9312 3100.4412 3110.6033 3519.4939 3674.6068 3.0974 4.4295 3.1907 1.6679 1.6566 1.6450 1.0927 1.4781 1.5215 1.1919 1.3108 2.1123 2.5340 2.7289 2.2131 2.3485 2.4496 1.8288 2.4524 1.2149 2.2209 2.7012 1.3871 3.2301 3.4723 4.8411 2.2437 1.9250 1.9913 1.7191 1.6470 1.2971 1.3547 1.7380 1.3218 1.4410 1.4226 1.8242 1.6038 2.2759 2.6420 2.4975 3.4674 3.1834 2.2028 1.3688 2.1913 1.2022 1.2078 1.2082 1.2186 1.2051 1.0545 1.0611 1.0566 1.0575 1.0569 1.0539 1.0581 1.0551 1.0623 1.0637 1.0604 1.8297 2.3635 1.0593 1.0350 1.0366 1.0350 1.0379 1.0718 1.0635 1.0996 1.0992 1.0995 1.0991 1.0983 1.1007 1.0991 1.0997 1.0966 1.0976 1.0444 1.1039 0.0039 0.0086 0.0210 0.0267 0.0377 0.0423 0.0319 0.0488 0.0571 0.0461 0.0553 0.1015 0.1382 0.1745 0.1720 0.1916 0.2338 0.1820 0.3199 0.1674 0.3277 0.4696 0.2771 0.8835 1.1096 1.5720 0.9154 0.8626 0.9735 0.8675 0.8381 0.6772 0.7094 0.9724 0.7825 0.8877 0.8896 1.1818 1.1935 1.7486 2.2364 2.1698 3.0834 2.9479 2.1690 1.4392 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