Gaussian 09 GINC-KIMIK2019 CBGUSER 000164663 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1343.inp" -scrdir="/scratch/" chk=000164663.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000164663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 23 3 5 8 4 7 11 6 12 13 6 14 15 16 17 9 10 9 18 19 20 21 22 1.4204 0.9724 1.4946 1.4701 1.4793 1.5283 1.4971 1.0968 1.5177 1.0947 1.0968 1.5155 1.098 1.094 1.0938 1.0968 1.336 1.485 1.4923 1.0955 1.0956 1.0803 1.0952 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 5 2 2 2 4 4 7 3 3 3 6 6 12 2 2 2 6 6 14 4 4 4 5 5 16 3 3 9 2 2 2 9 9 18 7 7 8 1 1 1 7 7 21 1 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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 23 5 8 8 4 7 11 7 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 9 10 10 9 18 19 18 19 19 8 20 20 7 21 22 21 22 22 107.0982 106.7285 106.2343 112.2523 106.142 105.9916 108.2576 115.761 110.2635 110.0289 103.9344 112.1137 111.8527 111.3657 109.5566 108.0069 103.1499 112.3707 111.3933 109.2186 112.011 108.6465 102.3051 112.2503 110.4138 112.6097 110.7858 108.4124 110.0354 122.6091 127.3137 106.2176 109.1672 112.9993 109.4732 111.1762 107.7681 110.7953 125.1688 124.0147 110.2936 108.1509 108.6097 111.1767 110.4283 108.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 7 7 7 11 11 11 2 2 4 4 11 11 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 10 10 3 3 3 9 9 9 2 2 18 18 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 7 21 22 4 7 11 4 7 11 6 14 15 6 14 15 9 18 19 9 18 19 6 12 13 6 12 13 6 12 13 9 10 9 10 9 10 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 8 20 8 20 1 21 22 1 21 22 7 20 7 20 7 20 179.3768 -58.8505 58.2335 -11.8896 111.7259 -130.2585 -131.847 -8.2316 109.7841 33.7927 -83.7043 154.1163 149.7937 32.2966 -89.8827 8.214 -109.7333 130.365 -108.0848 133.968 14.0663 -14.6424 -135.0393 103.4628 -131.9086 107.6945 -13.8034 102.3915 -18.0054 -139.5033 5.2478 -176.944 122.5979 -59.594 -111.5828 66.2254 34.711 155.6676 -83.2415 155.6113 -83.4321 37.6588 -84.9669 35.9897 157.0806 -42.4619 -163.17 75.2257 77.2313 -43.4768 -165.0811 -162.3615 76.9304 -44.6739 -0.0284 178.3498 -177.7069 0.6713 -57.0902 -177.0536 62.9629 120.3204 0.357 -119.6265 -5.2624 176.3371 112.4818 -65.9188 -128.5647 53.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3639 LenP2D= 13237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.95D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00219 0.00578 0.00955 0.01188 0.01378 0.01790 0.01991 0.02890 0.03549 0.04241 0.04854 0.05103 0.05307 0.05844 0.06143 0.06358 0.06580 0.06730 0.06782 0.06936 0.07118 0.07217 0.07553 0.08410 0.08857 0.09013 0.09483 0.10338 0.11647 0.11934 0.13823 0.15894 0.16651 0.18414 0.20023 0.21359 0.22566 0.24958 0.25518 0.28037 0.29685 0.30445 0.31167 0.32902 0.33701 0.33910 0.34030 0.34057 0.34093 0.34117 0.34195 0.34247 0.34313 0.34342 0.34417 0.34460 0.34826 0.35835 0.36471 0.39285 0.53126 0.55863 RFO step: Lambda=-6.01683379D-08. 1 2 3 0.00097918 0.00000223 0.00000000 0.00000230 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.80150 1.87262 2.86208 2.81198 2.81800 2.94505 2.87769 2.09362 2.93009 2.08508 2.09327 2.92701 2.11391 2.09078 2.08610 2.08945 2.56694 2.83593 2.87456 2.09879 2.10817 2.06932 2.09739 2.10456 1.90047 1.90645 1.90924 2.04483 1.83933 1.81689 1.93712 2.04172 1.90782 1.91710 1.78607 1.96472 1.92509 1.97474 1.91826 1.89339 1.81988 1.94539 1.95038 1.91823 1.95499 1.87590 1.79542 1.97732 1.92114 1.95913 1.92030 1.88943 1.93148 2.13049 2.22120 1.82122 1.95386 1.94144 1.93990 1.95006 1.85952 1.94583 2.19313 2.14406 1.88202 1.93621 1.91241 1.92514 1.91518 1.89293 2.98385 -1.18948 0.90007 0.08728 2.24562 -1.97611 -2.17195 -0.01361 2.04784 0.34250 -1.72611 2.45764 2.52493 0.45632 -1.64311 0.01049 -2.08919 2.11577 -2.17054 2.01296 -0.06526 -0.47794 -2.60332 1.56245 -2.48620 1.67161 -0.44581 1.60503 -0.52035 -2.63777 0.01195 -3.12508 2.03263 -1.10440 -2.06323 1.08293 0.68136 2.80045 -1.36458 2.79987 -1.36423 0.75393 -1.36392 0.75516 2.87332 -0.63805 -2.76947 1.40849 1.44903 -0.68239 -2.78762 -2.75012 1.40164 -0.70359 -0.00583 3.11707 3.13091 -0.02938 -0.95415 -3.07092 1.12787 2.19280 0.07604 -2.00836 -0.00293 -3.12644 2.10609 -1.01743 -2.10244 1.05723 0.00006 -0.00001 0.00000 -0.00008 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00047 0.00001 -0.00008 -0.00003 -0.00003 0.00004 0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00005 -0.00006 -0.00002 0.00000 -0.00002 -0.00002 -0.00016 0.00004 0.00005 -0.00010 0.00000 -0.00006 -0.00006 -0.00017 -0.00005 -0.00006 0.00002 0.00007 0.00008 -0.00004 -0.00005 -0.00008 0.00004 0.00003 0.00024 -0.00006 0.00013 -0.00027 -0.00008 -0.00003 -0.00012 0.00002 -0.00013 0.00015 0.00010 -0.00003 0.00011 -0.00014 0.00016 -0.00006 -0.00004 -0.00005 -0.00008 0.00014 0.00005 -0.00001 -0.00001 -0.00013 0.00009 0.00001 -0.00002 0.00004 -0.00002 -0.00008 0.00001 -0.00025 0.00014 0.00001 0.00017 0.00377 0.00389 0.00395 -0.00059 -0.00057 -0.00051 -0.00053 -0.00052 -0.00046 0.00051 0.00074 0.00069 0.00040 0.00063 0.00057 0.00063 0.00076 0.00076 0.00074 0.00086 0.00087 0.00040 0.00010 0.00008 0.00029 -0.00002 -0.00004 0.00035 0.00005 0.00003 0.00019 0.00018 0.00031 0.00030 0.00019 0.00017 -0.00013 0.00010 0.00002 0.00024 0.00047 0.00039 0.00004 0.00027 0.00018 -0.00024 -0.00044 -0.00045 -0.00047 -0.00066 -0.00068 -0.00033 -0.00052 -0.00054 0.00021 0.00021 0.00022 0.00022 0.00016 0.00012 -0.00018 0.00015 0.00010 -0.00019 -0.00052 -0.00052 -0.00057 -0.00057 -0.00059 -0.00059 -0.00009 0.00000 0.00002 -0.00013 -0.00012 -0.00001 -0.00002 0.00003 0.00006 -0.00003 0.00000 -0.00006 0.00010 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00007 -0.00005 -0.00001 -0.00008 0.00014 0.00010 -0.00011 -0.00003 -0.00002 -0.00014 0.00013 -0.00013 0.00014 0.00003 -0.00008 0.00013 0.00002 0.00004 -0.00005 -0.00005 -0.00001 0.00000 0.00009 -0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00009 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00009 0.00006 0.00002 -0.00003 0.00014 -0.00009 0.00183 0.00177 0.00171 -0.00048 -0.00041 -0.00042 -0.00049 -0.00043 -0.00044 0.00049 0.00043 0.00039 0.00059 0.00052 0.00048 0.00025 0.00030 0.00027 0.00018 0.00023 0.00020 0.00028 0.00053 0.00049 0.00034 0.00058 0.00054 0.00039 0.00064 0.00060 0.00047 0.00009 0.00045 0.00008 0.00036 -0.00002 0.00002 -0.00003 0.00006 -0.00023 -0.00029 -0.00020 -0.00018 -0.00023 -0.00014 -0.00031 -0.00028 -0.00024 -0.00019 -0.00016 -0.00012 -0.00026 -0.00023 -0.00019 -0.00033 -0.00014 0.00007 0.00027 0.00050 0.00051 0.00055 0.00006 0.00006 0.00010 0.00005 -0.00014 0.00005 -0.00014 -0.00003 -0.00022 0.00038 0.00001 -0.00006 -0.00016 -0.00015 0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00016 0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00017 -0.00002 0.00001 -0.00003 0.00007 0.00000 0.00010 0.00004 -0.00019 0.00001 0.00001 0.00009 0.00007 0.00000 -0.00013 -0.00004 -0.00011 0.00000 0.00004 -0.00009 0.00010 0.00005 -0.00005 0.00011 -0.00005 0.00012 -0.00012 -0.00002 -0.00002 -0.00012 0.00014 0.00004 0.00002 0.00007 -0.00017 0.00007 -0.00003 -0.00004 0.00003 0.00001 -0.00016 0.00006 -0.00023 0.00011 0.00014 0.00008 0.00560 0.00566 0.00566 -0.00106 -0.00099 -0.00093 -0.00103 -0.00095 -0.00089 0.00101 0.00117 0.00108 0.00098 0.00115 0.00106 0.00088 0.00106 0.00103 0.00091 0.00109 0.00106 0.00069 0.00063 0.00057 0.00062 0.00057 0.00051 0.00074 0.00069 0.00063 0.00066 0.00027 0.00076 0.00037 0.00054 0.00015 -0.00011 0.00007 0.00008 0.00001 0.00019 0.00019 -0.00014 0.00004 0.00005 -0.00055 -0.00072 -0.00069 -0.00065 -0.00082 -0.00079 -0.00059 -0.00075 -0.00072 -0.00013 0.00007 0.00029 0.00048 0.00066 0.00063 0.00037 0.00020 0.00017 -0.00009 -0.00047 -0.00066 -0.00052 -0.00071 -0.00062 -0.00081 2.80188 1.87263 2.86203 2.81182 2.81785 2.94508 2.87771 2.09365 2.93008 2.08504 2.09326 2.92700 2.11395 2.09075 2.08609 2.08948 2.56693 2.83577 2.87457 2.09882 2.10813 2.06931 2.09735 2.10453 1.90029 1.90643 1.90925 2.04481 1.83940 1.81689 1.93722 2.04176 1.90763 1.91711 1.78608 1.96481 1.92516 1.97474 1.91813 1.89335 1.81977 1.94539 1.95042 1.91814 1.95509 1.87595 1.79538 1.97743 1.92109 1.95925 1.92018 1.88940 1.93146 2.13036 2.22135 1.82126 1.95388 1.94151 1.93972 1.95013 1.85949 1.94579 2.19316 2.14408 1.88186 1.93628 1.91218 1.92525 1.91533 1.89301 2.98945 -1.18382 0.90572 0.08622 2.24463 -1.97704 -2.17298 -0.01456 2.04695 0.34350 -1.72494 2.45872 2.52591 0.45747 -1.64205 0.01137 -2.08813 2.11680 -2.16963 2.01405 -0.06420 -0.47726 -2.60269 1.56302 -2.48558 1.67217 -0.44530 1.60577 -0.51967 -2.63714 0.01261 -3.12481 2.03340 -1.10402 -2.06268 1.08308 0.68125 2.80052 -1.36450 2.79988 -1.36404 0.75412 -1.36406 0.75520 2.87337 -0.63860 -2.77019 1.40780 1.44837 -0.68322 -2.78841 -2.75071 1.40089 -0.70431 -0.00595 3.11714 3.13120 -0.02889 -0.95349 -3.07029 1.12824 2.19301 0.07621 -2.00845 -0.00340 -3.12710 2.10557 -1.01814 -2.10306 1.05642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.005478 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.835407e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 23 3 5 8 4 7 11 6 12 13 6 14 15 16 17 9 10 9 18 19 20 21 22 1.4825 0.9909 1.5145 1.488 1.4912 1.5585 1.5228 1.1079 1.5505 1.1034 1.1077 1.5489 1.1186 1.1064 1.1039 1.1057 1.3584 1.5007 1.5212 1.1106 1.1156 1.095 1.1099 1.1137 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 5 2 2 2 4 4 7 3 3 3 6 6 12 2 2 2 6 6 14 4 4 4 5 5 16 3 3 9 2 2 2 9 9 18 7 7 8 1 1 1 7 7 21 1 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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 23 5 8 8 4 7 11 7 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 9 10 10 9 18 19 18 19 19 8 20 20 7 21 22 21 22 22 108.8887 109.2316 109.3916 117.1603 105.3858 104.1004 110.9891 116.9819 109.31 109.8417 102.3343 112.57 110.2994 113.1442 109.9083 108.4832 104.2713 111.4626 111.7486 109.9063 112.0129 107.481 102.8702 113.2923 110.0734 112.2498 110.0248 108.2561 110.6659 122.0679 127.2656 104.3483 111.9479 111.2363 111.1478 111.73 106.5425 111.488 125.6572 122.8458 107.8319 110.9369 109.573 110.3025 109.7319 108.457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 23 23 23 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 7 7 7 11 11 11 2 2 4 4 11 11 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 10 10 3 3 3 9 9 9 2 2 18 18 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 10 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 7 21 22 4 7 11 4 7 11 6 14 15 6 14 15 9 18 19 9 18 19 6 12 13 6 12 13 6 12 13 9 10 9 10 9 10 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 8 20 8 20 1 21 22 1 21 22 7 20 7 20 7 170.9621 -68.1522 51.5701 5.0008 128.6644 -113.223 -124.4436 -0.78 117.3326 19.6236 -98.8991 140.8127 144.6678 26.1451 -94.1431 0.6011 -119.7016 121.2247 -124.363 115.3343 -3.7394 -27.384 -149.1593 89.5218 -142.4488 95.776 -25.543 91.9612 -29.8141 -151.133 0.6848 -179.0538 116.4614 -63.2773 -118.2141 62.0472 39.039 160.4539 -78.1844 160.4205 -78.1646 43.1971 -78.1471 43.2678 164.6294 -36.5574 -158.6789 80.7006 83.0232 -39.0983 -159.7189 -157.5705 80.308 -40.3125 -0.3338 178.5952 179.388 -1.6831 -54.6688 -175.9505 64.6222 125.6385 4.3567 -115.0705 -0.1676 -179.1318 120.6699 -58.2943 -120.4608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.382368 0.000000 3.048339 1.494575 0.000000 3.743485 2.416525 1.528317 0.000000 5.365696 1.470141 2.379068 2.362255 0.000000 5.163275 2.339156 2.399200 1.517662 1.515462 0.000000 2.384513 2.389090 1.497054 2.562364 3.314069 3.621433 0.000000 4.550040 1.479282 2.378700 3.521023 2.448813 3.631182 2.329698 0.000000 3.478934 2.376647 2.323004 3.491465 3.336380 4.152650 1.335954 1.492338 0.000000 1.420448 3.815380 2.615778 3.238380 4.615622 4.604189 1.484955 3.779450 2.528829 0.000000 2.853941 2.112755 1.096764 2.167881 3.174281 3.008024 2.137465 3.028831 3.003207 2.954967 0.000000 3.701250 3.271161 2.189452 1.094688 3.316059 2.170755 3.223524 4.451055 4.335642 3.557875 2.342224 0.000000 3.833424 3.051272 2.187837 1.096808 2.804689 2.149579 2.623368 3.830643 3.524020 3.029343 3.008939 1.773036 0.000000 5.557254 2.143751 2.852215 2.726826 1.098005 2.144230 3.351345 2.559113 3.210734 4.563627 3.840169 3.785790 2.731076 0.000000 6.348260 2.128700 3.316125 3.339353 1.093962 2.176249 4.295752 2.967844 4.143842 5.656082 3.943007 4.182443 3.846089 1.780581 0.000000 5.912298 3.315290 3.354273 2.181024 2.183480 1.093806 4.403572 4.462346 4.920531 5.248202 4.027019 2.694440 2.384364 2.419353 2.662455 0.000000 5.549076 2.714031 2.836020 2.160424 2.163163 1.096789 4.258922 4.159008 4.825148 5.239379 3.072638 2.392128 3.036897 3.052271 2.441057 1.776852 0.000000 4.921729 2.110105 3.037395 4.353293 3.258285 4.429301 3.008418 1.095503 2.125373 4.380652 3.362504 5.171976 4.798697 3.541466 3.542560 5.341107 4.756426 0.000000 5.462067 2.157543 3.218253 4.061760 2.505578 3.908144 3.126527 1.095570 2.146756 4.513511 4.006639 5.091806 4.202102 2.271351 2.827297 4.544852 4.546026 1.770005 0.000000 3.880226 3.414250 3.368559 4.472527 4.291244 5.168274 2.148099 2.279864 1.080285 2.873843 3.989792 5.298897 4.348938 3.999270 5.047123 5.863210 5.887579 2.678542 2.637696 0.000000 2.046041 4.518006 3.525229 4.233513 5.342162 5.522113 2.139965 4.138259 2.690732 1.095168 3.899118 4.632073 3.905459 5.144772 6.355637 6.129411 6.219661 4.663886 4.765350 2.596720 0.000000 2.051372 4.204870 2.935219 3.007385 4.691066 4.432538 2.130225 4.367588 3.228635 1.094586 3.407582 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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 -18.75428 -13.97057 -9.94183 -9.90642 -9.90630 -9.90089 -9.89399 -9.88938 -9.88191 -9.88179 -0.94487 -0.86093 -0.73734 -0.70861 -0.64231 -0.63576 -0.58283 -0.51919 -0.50901 -0.47919 -0.46306 -0.44171 -0.42304 -0.40824 -0.39543 -0.38712 -0.35882 -0.33373 -0.33070 -0.31893 -0.30336 -0.29767 -0.29038 -0.28134 -0.26905 -0.21927 -0.20758 -0.15160 -0.01519 0.05288 0.09054 0.09770 0.10228 0.12171 0.12561 0.13109 0.13230 0.13849 0.14837 0.16467 0.17255 0.17840 0.18705 0.19252 0.19966 0.20354 0.21437 0.22317 0.23511 0.25105 0.25312 0.25897 0.28848 0.29867 0.31386 0.32006 0.33440 0.34095 0.35452 0.38686 0.39287 0.40037 0.40896 0.42200 0.44055 0.44973 0.45329 0.46544 0.48871 0.50286 0.51621 0.52964 0.55507 0.56228 0.58078 0.61132 0.64986 0.65487 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 H 1S|2S|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 1.13230 0.85952 0.94387 0.90246 1.08730 1.26332 1.11252 0.30595 0.43493 0.39361 1.15948 0.83069 0.84365 0.75516 0.92748 0.88960 1.18160 0.10780 0.05853 0.33458 1.17432 0.81398 0.73493 0.58566 0.83421 0.85178 0.93839 0.03346 0.03757 0.23001 1.17424 0.81419 0.72811 0.60143 0.87048 0.90373 0.91542 0.08084 0.18200 0.20237 1.17431 0.81419 0.73686 0.60196 0.88155 0.88225 0.88707 0.15921 0.09702 0.16027 1.17424 0.81420 0.72737 0.60541 0.87636 0.87712 0.93430 0.10479 0.09663 0.24987 1.17438 0.81394 0.76298 0.31500 0.88189 0.92270 0.79673 -0.09921 -0.11445 0.11420 1.17427 0.81416 0.73861 0.61578 0.89026 0.85315 0.92730 0.10703 0.10949 0.21283 1.17439 0.81402 0.75131 0.53892 0.88728 0.92902 0.80197 0.15591 0.13863 0.24724 1.17428 0.81419 0.74247 0.65293 0.90088 0.93595 0.80743 0.15367 0.23083 0.09646 0.52133 0.20230 0.51918 0.24316 0.51912 0.27162 0.52146 0.29656 0.52208 0.24319 0.51882 0.26094 0.51721 0.25439 0.51822 0.24387 0.51816 0.27365 0.52016 0.22559 0.52302 0.26763 0.52318 0.27924 0.50011 0.15054 1.1182 0.5259 2.8897 3.1428 -53.2878 -56.5148 -63.7762 1.7202 3.1506 -0.3127 4.5718 1.3448 -5.9166 1.7202 3.1506 -0.3127 42.1691 -9.4060 -3.7903 6.7541 13.8593 15.0114 0.7967 0.3497 -0.3108 2.8773 -968.1274 -576.6985 -172.0267 69.7649 27.4140 6.8938 -5.0583 -6.6205 0.4608 -264.7449 -236.6274 -122.8770 -1.7888 3.2179 -6.3812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.364994 0.000000 3.030799 1.514550 0.000000 3.808397 2.444409 1.558455 0.000000 5.471164 1.488034 2.448017 2.423463 0.000000 5.182709 2.397854 2.421841 1.550535 1.548907 0.000000 2.410908 2.395112 1.522807 2.627020 3.520226 3.748976 0.000000 4.642810 1.491221 2.453032 3.535389 2.542408 3.710628 2.381775 0.000000 3.556825 2.379480 2.371528 3.529511 3.551998 4.289235 1.358368 1.521153 0.000000 1.482491 3.839130 2.645317 3.334417 4.853892 4.753909 1.500709 3.845397 2.562416 0.000000 2.767210 2.173327 1.107895 2.190462 3.155534 2.930144 2.166024 3.189978 3.099964 2.954185 0.000000 3.650465 3.377540 2.228497 1.103376 3.409040 2.228556 3.209694 4.513346 4.337250 3.505665 2.407745 0.000000 4.090270 2.946775 2.203092 1.107711 2.807866 2.191091 2.704250 3.671918 3.476443 3.258276 3.067098 1.794272 0.000000 5.931095 2.164186 3.054706 2.860288 1.118635 2.197804 3.766477 2.647761 3.588437 5.058152 3.968740 3.920381 2.804079 0.000000 6.350747 2.158337 3.335275 3.396286 1.106396 2.215371 4.461977 3.108562 4.364753 5.845038 3.828839 4.274107 3.876585 1.794161 0.000000 6.030418 3.363785 3.411417 2.230796 2.216442 1.103918 4.600353 4.530908 5.104721 5.501239 3.979366 2.737769 2.482850 2.448319 2.723083 0.000000 5.392874 2.817578 2.805333 2.191705 2.189648 1.105692 4.296665 4.280255 4.919465 5.256432 2.898767 2.481691 3.093942 3.092577 2.447910 1.790511 0.000000 5.142919 2.166863 3.219442 4.466951 3.265963 4.521500 3.140030 1.110631 2.183215 4.537097 3.685297 5.382916 4.729530 3.497067 3.529749 5.396273 4.910068 0.000000 5.530681 2.161816 3.227023 3.945456 2.591326 3.921564 3.148500 1.115593 2.194315 4.541605 4.112001 5.014762 3.849415 2.244440 3.093753 4.521411 4.653753 1.784267 0.000000 3.998692 3.429983 3.431941 4.529015 4.547519 5.339490 2.185967 2.306494 1.095036 2.921476 4.098578 5.296882 4.329836 4.435513 5.324406 6.096888 6.007721 2.691977 2.715671 0.000000 2.146059 4.535665 3.562020 4.336522 5.617055 5.704417 2.154030 4.189572 2.709818 1.109889 3.913752 4.587193 4.120158 5.694432 6.594374 6.428823 6.267792 4.775581 4.807821 2.624529 0.000000 2.131734 4.244199 2.969001 3.103831 4.966706 4.620943 2.149642 4.409022 3.242487 1.113686 3.407006 3.135497 2.784202 5.060425 6.029558 5.184535 5.216410 5.261118 4.932899 3.636005 1.804109 0.000000 0.990948 5.302035 3.911626 4.461310 6.330364 5.909033 3.268962 5.575283 4.407104 2.032468 3.650086 4.132667 4.644373 6.746643 7.242419 6.673971 6.118242 6.103676 6.414369 4.734168 2.463696 2.343884 0.000000 2.1935585 1.0478006 0.7847445 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3630 LenP2D= 13118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.771261672205 -441.823501511597 -0.052239839392 -441.965869528161 -0.142368016563 -441.969625606351 -0.003756078190 -441.973240311500 -0.003614705149 -441.973671149738 -0.000430838238 -441.973691877602 -0.000020727864 -441.973693195334 -0.000001317732 -441.973800194641 -0.000106999307 -441.973800374708 -0.000000180066 -441.973800362284 0.000000012423 -441.973800395651 -0.000000033367 -441.973800395804 -0.000000000153 -441.973800395862 -0.000000000058 -441.973800395871 -0.000000000008 -441.973800396 15 4.405995984195e+02 -2.148242346056e+03 7.067614419478e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.39938809e-01 2.06916864e-01 1.13690079e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002316234 0.008628821 -0.035216901 -0.002251565 -0.009905249 0.004732878 0.004060089 0.010972727 -0.014101944 0.006239809 0.015995372 0.001358754 -0.012773798 0.001916055 -0.004972750 -0.010946199 0.009222867 0.000938554 0.011474690 0.009192417 -0.000784993 -0.002090344 -0.015319660 -0.009079689 0.004483913 -0.009941486 0.006616288 -0.004328046 -0.009676067 0.018209529 0.004732195 0.004168200 -0.005232595 0.003810738 0.005169787 -0.000610803 0.003530000 -0.000748996 0.005605542 0.000684616 -0.004483047 0.011989870 -0.006134983 -0.004066642 -0.001107821 -0.004868019 0.003214012 0.004016617 -0.002832823 0.000555425 -0.004603825 -0.000715632 -0.009652574 -0.005342017 -0.008757019 -0.003616183 0.003468333 0.004650723 -0.007956328 0.003947369 0.000729045 -0.010352726 0.009792226 -0.005467052 0.007285862 0.011695135 0.014453427 0.009397414 -0.001317758 0.035216901 0.008613898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.985769448830 -441.985790013118 -0.000020564289 -441.985789968075 0.000000045043 -441.985790210705 -0.000000242630 -441.985790220521 -0.000000009816 -441.985790223583 -0.000000003061 -441.985790223808 -0.000000000226 -441.985790223805 0.000000000003 -441.985790224 8 4.397500285011e+02 -2.126674136983e+03 6.965663824468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -18.757379 -13.970391 -9.949358 -9.914570 -9.914197 -9.908823 -9.901311 -9.896451 -9.890245 -9.888884 -0.920856 -0.841656 -0.727430 -0.699425 -0.636174 -0.630679 -0.578749 -0.516800 -0.503474 -0.474686 -0.451968 -0.431811 -0.415498 -0.400026 -0.387970 -0.380078 -0.352611 -0.333770 -0.327707 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 H 1S|2S|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 1.13240 0.85946 0.94739 0.92217 1.13459 1.20761 1.08078 0.37056 0.40538 0.39786 1.15940 0.83090 0.83048 0.74804 0.89700 0.88568 1.22174 0.09403 0.07630 0.38816 1.17440 0.81403 0.73415 0.60785 0.82085 0.83779 0.92510 0.02057 0.04072 0.21696 1.17432 0.81422 0.72725 0.62602 0.85542 0.89680 0.90191 0.09807 0.19091 0.17780 1.17438 0.81426 0.73565 0.61947 0.84767 0.86392 0.90343 0.11699 0.09170 0.20019 1.17431 0.81423 0.72611 0.62991 0.86416 0.86543 0.92499 0.11436 0.10565 0.23044 1.17444 0.81399 0.76246 0.34689 0.87595 0.90947 0.78588 -0.11957 -0.11638 0.14462 1.17435 0.81422 0.73729 0.63113 0.87788 0.84529 0.90965 0.10112 0.11058 0.19600 1.17445 0.81406 0.75087 0.56031 0.87944 0.91753 0.78988 0.14428 0.13458 0.25793 1.17439 0.81420 0.73971 0.68181 0.90077 0.91364 0.78122 0.16143 0.22440 0.09532 0.51618 0.21979 0.51466 0.25441 0.51368 0.28407 0.51317 0.31367 0.51736 0.26020 0.51431 0.26425 0.51383 0.26396 0.51307 0.26121 0.51035 0.29903 0.51392 0.24335 0.51469 0.27736 0.51337 0.28804 0.49096 0.16332 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 O N C C C C C C C C H H H H H H H H H H H H H -0.458188 -0.131718 -0.192427 -0.462729 -0.367657 -0.449591 0.422253 -0.397522 -0.423334 -0.486881 0.264031 0.230922 0.202256 0.173161 0.222442 0.221437 0.222211 0.225724 0.190628 0.242724 0.207948 0.198597 0.345714 0.00000 3.64163702e-01 3.11255321e-01 1.10402966e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9256 0.7911 2.8062 3.0590 -52.8281 -56.0182 -64.2562 2.4090 3.2522 -0.9253 4.8727 1.6826 -6.5554 2.4090 3.2522 -0.9253 35.5927 -7.4989 -3.7747 9.5600 16.4663 10.9310 -2.1287 0.7815 -1.0461 0.8459 -1047.7332 -592.5445 -172.9736 76.3246 24.8144 15.3782 2.3306 3.2126 7.6098 -266.7784 -243.5157 -128.7211 -5.2256 2.7814 -3.5446 0 -441.9857902 9.363E-9 3.179E-5 3.6227389,1.2510067,-4.8737456,1.7910544,2.4179608,-0.6879578 C01 [X(C8H13N1O1)] 0.3641637 0.3112553 1.1040297 @ 0.000009337 0.000064642 -0.000040906 -0.000020104 -0.000011768 0.000103540 -0.000007321 -0.000057556 0.000012913 0.000035943 0.000020805 -0.000024462 0.000059712 -0.000044636 -0.000105222 -0.000003834 0.000007886 0.000054203 0.000016211 -0.000007912 0.000031341 -0.000034476 0.000099674 -0.000049329 0.000001011 -0.000019875 -0.000028557 -0.000054750 -0.000049924 0.000027369 0.000003098 0.000026349 -0.000005011 -0.000011264 0.000002264 0.000003377 -0.000015226 0.000011830 -0.000006887 0.000009559 -0.000002631 0.000023006 -0.000004451 -0.000003680 0.000019733 -0.000004828 0.000008649 -0.000011633 0.000007279 0.000000573 -0.000008254 0.000004824 -0.000017127 0.000000064 -0.000001662 -0.000012708 0.000010232 -0.000003799 0.000008164 0.000009561 0.000003358 0.000010031 0.000000300 0.000005776 -0.000003219 -0.000001905 0.000005607 -0.000029830 -0.000013474 126.0917 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000164663 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29847.inp" -scrdir="/scratch/" chk=000164663-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 000164663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000159 0.000052 0.012714 0.003896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.364063e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.3719029967 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.364994 0.000000 3.030798 1.514550 0.000000 3.808398 2.444409 1.558456 0.000000 5.471165 1.488035 2.448018 2.423463 0.000000 5.182709 2.397855 2.421841 1.550535 1.548908 0.000000 2.410908 2.395112 1.522806 2.627021 3.520226 3.748976 0.000000 4.642810 1.491221 2.453032 3.535388 2.542408 3.710628 2.381775 0.000000 3.556826 2.379480 2.371529 3.529512 3.551998 4.289235 1.358368 1.521153 0.000000 1.482491 3.839130 2.645317 3.334417 4.853892 4.753909 1.500709 3.845397 2.562416 0.000000 2.767210 2.173327 1.107895 2.190462 3.155535 2.930144 2.166024 3.189977 3.099964 2.954185 0.000000 3.650465 3.377540 2.228497 1.103375 3.409040 2.228556 3.209694 4.513345 4.337250 3.505666 2.407745 0.000000 4.090269 2.946776 2.203091 1.107711 2.807866 2.191092 2.704250 3.671918 3.476444 3.258277 3.067098 1.794272 0.000000 5.931095 2.164186 3.054706 2.860288 1.118635 2.197804 3.766477 2.647761 3.588437 5.058152 3.968740 3.920381 2.804080 0.000000 6.350747 2.158337 3.335275 3.396286 1.106396 2.215371 4.461977 3.108562 4.364753 5.845039 3.828839 4.274107 3.876585 1.794161 0.000000 6.030419 3.363786 3.411417 2.230796 2.216443 1.103918 4.600353 4.530908 5.104721 5.501240 3.979366 2.737769 2.482850 2.448319 2.723083 0.000000 5.392874 2.817578 2.805333 2.191705 2.189649 1.105692 4.296665 4.280255 4.919466 5.256433 2.898767 2.481691 3.093942 3.092577 2.447910 1.790510 0.000000 5.142919 2.166863 3.219442 4.466951 3.265963 4.521500 3.140030 1.110631 2.183215 4.537097 3.685297 5.382916 4.729531 3.497066 3.529749 5.396273 4.910068 0.000000 5.530682 2.161817 3.227024 3.945456 2.591326 3.921564 3.148501 1.115594 2.194315 4.541605 4.112001 5.014762 3.849416 2.244440 3.093754 4.521412 4.653753 1.784268 0.000000 3.998692 3.429983 3.431941 4.529016 4.547518 5.339490 2.185967 2.306493 1.095035 2.921476 4.098577 5.296882 4.329837 4.435513 5.324406 6.096888 6.007721 2.691977 2.715672 0.000000 2.146058 4.535665 3.562020 4.336523 5.617055 5.704418 2.154030 4.189572 2.709818 1.109889 3.913752 4.587193 4.120158 5.694432 6.594374 6.428824 6.267792 4.775581 4.807821 2.624529 0.000000 2.131734 4.244199 2.969001 3.103832 4.966706 4.620943 2.149642 4.409021 3.242487 1.113686 3.407006 3.135498 2.784202 5.060425 6.029558 5.184535 5.216410 5.261118 4.932900 3.636005 1.804109 0.000000 0.990948 5.302035 3.911626 4.461311 6.330365 5.909033 3.268962 5.575283 4.407104 2.032468 3.650086 4.132667 4.644373 6.746643 7.242419 6.673972 6.118243 6.103676 6.414370 4.734168 2.463696 2.343885 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:6,4,9,5,8,10,7,3,2,1/CRV:3.3,7.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s2;s7s8;s1s7;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1935583 1.0478005 0.7847444 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= 3741 NPrTT= 18777 LenC2= 3630 LenP2D= 13118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.802597250819 -441.844972949946 -0.042375699127 -441.975850947351 -0.130877997405 -441.981212929934 -0.005361982583 -441.985165355904 -0.003952425970 -441.985595458210 -0.000430102306 -441.985620393074 -0.000024934864 -441.985621981859 -0.000001588785 -441.985791443692 -0.000169461834 -441.985791754651 -0.000000310959 -441.985791729497 0.000000025154 -441.985791782011 -0.000000052514 -441.985791783300 -0.000000001289 -441.985791783793 -0.000000000493 -441.985791783802 -0.000000000009 -441.985791783821 -0.000000000019 -441.985791784 16 4.397499727644e+02 -2.126674059657e+03 6.965663921123e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33095566. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.34D+02 6.31D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 1.44D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 4.90D-02 2.40D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 1.29D-05 3.86D-04. 34 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 5.90D-10 4.02D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 5.06D-14 6.68D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.571 5.957 102.313 -1.484 2.741 68.523 147.455 20.446 181.867 0.498 10.391 118.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.500S Mon Sep 4 15:15:16 2017 -18.75738 -13.97039 -9.94936 -9.91457 -9.91420 -9.90882 -9.90131 -9.89645 -9.89025 -9.88889 -0.92086 -0.84165 -0.72743 -0.69942 -0.63617 -0.63068 -0.57875 -0.51680 -0.50347 -0.47469 -0.45197 -0.43181 -0.41550 -0.40003 -0.38797 -0.38008 -0.35261 -0.33377 -0.32771 -0.31470 -0.30424 -0.29650 -0.29174 -0.28277 -0.27078 -0.22042 -0.20732 -0.14380 -0.02120 0.04875 0.08365 0.09313 0.09552 0.11182 0.11631 0.12383 0.12892 0.13365 0.13992 0.16181 0.16826 0.16879 0.17785 0.18293 0.19377 0.19509 0.20543 0.22422 0.22607 0.23824 0.24926 0.25652 0.28366 0.29570 0.29772 0.31196 0.32151 0.32865 0.34000 0.36774 0.37780 0.39575 0.41049 0.41721 0.42965 0.43621 0.45021 0.45291 0.47420 0.48381 0.49315 0.50963 0.53848 0.55866 0.57498 0.59203 0.65706 0.66569 0.69370 0.76207 0.82423 0.85007 0.86171 0.87824 0.89483 0.92000 0.93550 0.95705 0.96730 0.99025 1.01508 1.02780 1.07467 1.09525 1.10176 1.11655 1.14288 1.16189 1.19769 1.22746 1.26403 1.27358 1.35695 1.44252 1.57239 1.64652 22.38003 22.52730 22.57048 22.59401 22.62812 22.65393 22.68043 22.74162 31.56185 41.47506 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 O N C C C C C C C C H H H H H H H H H H H H H -0.458194 -0.131538 -0.192494 -0.462718 -0.367785 -0.449582 0.422140 -0.397680 -0.423239 -0.486864 0.264035 0.230917 0.202270 0.173212 0.222454 0.221452 0.222216 0.225748 0.190661 0.242706 0.207959 0.198611 0.345713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.112481 -0.131538 0.071541 -0.029531 0.027881 -0.005915 0.422140 0.018730 -0.180533 -0.080294 0.00000 -3.53609020e-01 -2.50167768e-01 1.12273957e+00 1.02571229e+02 5.95741947e+00 1.02313166e+02 -1.48447911e+00 2.74094903e+00 6.85227303e+01 -6.8431 -0.0005 -0.0003 0.0002 8.0401 25.4723 55.5576 69.6784 152.8799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6829 69.0598 152.8791 179.6630 217.1704 241.8914 271.9359 341.6221 427.0572 499.5944 526.6801 553.5277 618.6700 699.0755 776.0516 801.6338 850.9982 878.8634 907.0576 923.3383 935.6297 948.6193 981.3708 1000.6755 1005.6647 1037.2734 1088.6158 1110.2553 1128.6720 1137.4891 1148.3302 1167.5506 1190.3984 1193.7659 1218.5706 1230.5122 1247.4398 1277.7268 1291.0972 1306.2800 1317.1179 1342.7169 1350.9962 1401.0966 1462.4612 1465.2967 1470.8605 1478.1272 1504.7803 1674.3189 2870.2435 2903.5981 2921.3014 2953.2749 2973.1441 2986.0096 2990.0106 3000.1197 3015.8161 3068.0270 3080.9257 3152.1906 3559.1944 4.2703 2.5393 3.8506 2.3660 1.6698 1.2982 2.2944 2.3298 3.3548 3.9793 3.0144 3.1391 3.1734 3.6697 2.4521 1.2877 2.2064 2.4438 1.5974 2.2853 4.1853 2.5370 1.9313 1.9364 1.6184 2.2143 2.0109 3.8079 1.7161 1.2830 1.3147 1.6601 1.2202 1.5259 1.3366 1.5095 1.2275 1.3498 1.3005 1.2915 1.4427 1.5634 2.1927 1.4487 1.0886 1.0921 1.0955 1.0852 1.0862 7.6434 1.0719 1.0671 1.0601 1.0922 1.0841 1.0989 1.0651 1.0753 1.0758 1.0999 1.1052 1.0965 1.0665 0.0075 0.0071 0.0530 0.0450 0.0464 0.0448 0.1000 0.1602 0.3605 0.5852 0.4927 0.5667 0.7156 1.0567 0.8701 0.4875 0.9414 1.1121 0.7743 1.1479 2.1587 1.3451 1.0959 1.1424 0.9643 1.4037 1.4041 2.7656 1.2880 0.9781 1.0214 1.3334 1.0187 1.2812 1.1693 1.3466 1.1254 1.2984 1.2773 1.2985 1.4746 1.6607 2.3579 1.6756 1.3718 1.3815 1.3963 1.3970 1.4492 12.6244 5.2031 5.3007 5.3303 5.6125 5.6464 5.7728 5.6103 5.7023 5.7647 6.0999 6.1809 6.4194 7.9600 3.9251 0.0391 9.2892 11.2444 52.1133 92.2054 3.6419 7.8447 3.5560 5.5181 1.4356 5.9341 6.9821 5.0991 3.1285 37.6605 17.3402 1.3505 0.9126 3.4276 59.1934 8.2584 7.6265 1.7636 0.3398 3.2704 6.7509 10.2034 22.7523 1.2593 38.1352 44.3691 3.3992 6.6799 5.2907 7.2903 4.8735 3.6620 6.5322 2.9949 7.0150 0.1760 2.2819 10.0789 11.9558 3.3314 5.9791 4.9887 4.0290 2.9518 94.9114 92.9388 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