Gaussian 09 GINC-KIMIK2030 CBGUSER 000280256 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,6,7,11,10,4,5,8,9,3,2,1/E:(2,3)/CRV:5.3,8.3,9.3,12.1/rA:29O1NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s1s5;s8s9;s2;s11;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16916.inp" -scrdir="/scratch/" chk=000280256.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 000280256 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 9 10 11 11 11 12 12 12 9 8 11 24 4 5 6 7 8 13 14 9 15 16 17 18 19 20 21 22 10 10 23 12 25 26 27 28 29 1.2184 1.385 1.4867 1.0116 1.5573 1.5407 1.5394 1.5367 1.5097 1.111 1.1063 1.5233 1.108 1.1076 1.0944 1.0944 1.0964 1.0957 1.0933 1.0978 1.3632 1.4531 1.0851 1.524 1.1164 1.1164 1.0972 1.0972 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 4 4 4 5 5 6 3 3 3 8 8 13 3 3 3 9 9 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 4 1 1 5 8 8 9 2 2 2 12 12 25 11 11 11 27 27 28 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 24 24 5 6 7 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 5 10 10 9 23 23 12 25 26 25 26 26 27 28 29 28 29 29 122.4418 120.5772 116.978 109.0228 108.6515 109.8034 109.5321 110.2778 109.5265 111.9683 109.2015 109.0067 108.4205 112.1889 105.8365 113.5937 110.5439 110.7863 108.8783 107.7618 104.8699 112.1174 111.7497 111.0069 107.6485 107.0312 107.0151 111.3735 112.0764 111.3433 107.4096 106.7586 107.6147 114.6503 123.5091 121.8262 119.4093 123.1423 117.4385 122.6527 123.0244 114.3203 110.5111 109.1882 109.2389 110.5158 110.5169 106.7839 112.2672 112.2548 110.4655 107.8332 106.861 106.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 11 11 24 24 8 8 8 24 24 24 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 13 13 14 14 3 3 15 15 16 16 2 2 4 4 1 1 5 5 2 2 2 25 25 25 26 26 26 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 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 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 10 4 10 12 25 26 12 25 26 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 10 2 10 2 10 1 10 1 10 1 10 9 23 9 23 8 23 8 23 27 28 29 27 28 29 27 28 29 178.6791 0.0379 -1.9683 179.3906 -179.8056 -58.0437 58.398 0.8198 122.5817 -120.9766 50.9542 -69.1308 175.6808 170.2701 50.1851 -65.0033 -69.962 169.953 54.7646 -52.3034 -175.0368 69.1532 -171.0704 66.1963 -49.6137 68.3222 -54.4112 -170.2212 -59.9729 60.9899 -179.6247 59.0237 179.9865 -60.6281 -179.9132 -58.9504 60.435 179.4745 -60.1645 60.4383 59.318 179.679 -59.7182 -61.2928 59.0682 179.671 154.039 -27.2945 -85.4209 93.2456 31.0969 -150.2366 -152.4022 28.7086 -28.7565 152.3543 84.4676 -94.4217 -179.7066 -0.3345 1.747 -178.8809 179.0528 -0.3695 -2.1028 178.4749 -60.9301 60.746 179.9034 178.0943 -60.2297 58.9278 60.1099 -178.2141 -59.0566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28269 LenC2= 5366 LenP2D= 18416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.48D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00281 0.00448 0.00523 0.00539 0.00626 0.01080 0.01347 0.01522 0.01872 0.02006 0.02708 0.03750 0.03803 0.04281 0.04642 0.04717 0.05226 0.05389 0.05401 0.05443 0.05491 0.05525 0.05550 0.05564 0.05680 0.06847 0.08727 0.09074 0.09451 0.09659 0.10998 0.12629 0.13461 0.15003 0.15684 0.15943 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16048 0.16219 0.20106 0.21911 0.21982 0.22433 0.24821 0.24971 0.26318 0.27265 0.28563 0.28716 0.28871 0.30110 0.31134 0.31823 0.31928 0.32514 0.32792 0.32912 0.32985 0.33200 0.33831 0.33855 0.33939 0.34005 0.34047 0.34126 0.34224 0.34341 0.34413 0.35051 0.35549 0.45506 0.47591 0.50430 0.71753 RFO step: Lambda=-1.04377470D-05. 1 2 3 0.00197471 0.00000388 0.00000000 0.00000721 0.00000653 0.00000653 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 D74 D75 2.41737 2.60730 2.77767 1.92982 2.94086 2.93815 2.92751 2.93332 2.87888 2.09766 2.09830 2.90673 2.08832 2.09928 2.09141 2.09270 2.08943 2.08945 2.09221 2.08629 2.62730 2.75076 2.06842 2.90655 2.09612 2.09660 2.08963 2.08961 2.08461 2.16920 2.06302 2.05092 1.88294 1.90552 1.92843 1.91660 1.92615 1.90406 1.97658 1.89816 1.91259 1.89370 1.91686 1.86228 1.99560 1.93811 1.90718 1.88036 1.87263 1.86442 1.94300 1.94051 1.92972 1.88629 1.88166 1.88027 1.92426 1.93337 1.94916 1.88158 1.88254 1.89079 2.01540 2.14988 2.11760 2.09755 2.13363 2.05191 2.12991 2.12427 2.02892 1.93336 1.90919 1.91241 1.92278 1.92120 1.86358 1.94086 1.94070 1.92309 1.89484 1.88098 1.88131 3.08858 -0.02672 -0.06388 3.10400 -3.12414 -1.00133 1.03608 0.02825 2.15106 -2.09472 0.88686 -1.21985 3.03367 2.96898 0.86227 -1.16739 -1.22013 2.95634 0.92668 -0.91424 -3.04637 1.18456 -2.98931 1.16174 -0.89051 1.19418 -0.93795 -2.99021 -1.03272 1.07155 -3.12387 1.02841 3.13268 -1.06274 3.14145 -1.03746 1.05030 3.13433 -1.06759 1.04169 1.05331 3.13457 -1.03933 -1.05390 1.02736 3.13664 2.69079 -0.47656 -1.48315 1.63268 0.54634 -2.62101 -2.64536 0.51112 -0.48199 2.67449 1.51987 -1.60683 3.13649 -0.01928 0.02269 -3.13308 3.11960 -0.00854 -0.03721 3.11783 -1.05717 1.05664 3.14148 3.11121 -1.05816 1.02668 1.06062 -3.10875 -1.02391 -0.00212 0.00007 0.00049 -0.00017 0.00018 -0.00008 -0.00023 -0.00011 -0.00012 0.00014 -0.00014 0.00008 0.00011 -0.00001 -0.00001 -0.00010 0.00002 -0.00003 -0.00013 0.00004 -0.00058 0.00039 -0.00003 -0.00036 0.00001 0.00007 0.00000 -0.00004 0.00005 -0.00030 0.00028 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00003 0.00001 0.00011 -0.00005 -0.00005 0.00001 -0.00004 0.00004 0.00013 -0.00008 0.00005 0.00000 0.00005 -0.00002 -0.00005 -0.00004 0.00011 0.00007 0.00010 -0.00007 -0.00013 -0.00010 -0.00001 -0.00009 0.00010 0.00013 0.00003 -0.00016 0.00011 0.00006 -0.00017 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00008 0.00006 0.00002 -0.00005 -0.00007 -0.00005 0.00001 -0.00003 -0.00003 -0.00006 0.00001 0.00000 -0.00002 0.00005 0.00004 0.00002 -0.00002 0.00000 0.00007 -0.00006 -0.00004 0.00003 -0.00004 -0.00003 0.00004 -0.00004 -0.00007 0.00005 0.00001 -0.00002 0.00011 -0.00001 -0.00003 0.00009 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00004 0.00000 0.00003 0.00000 0.00003 -0.00013 0.00012 -0.00013 0.00012 -0.00014 0.00011 0.00010 0.00005 0.00007 0.00001 0.00013 0.00018 -0.00012 -0.00008 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00289 0.00002 0.00096 -0.00002 0.00085 -0.00081 -0.00045 -0.00019 -0.00021 0.00020 -0.00018 0.00152 0.00061 0.00022 0.00042 0.00026 0.00044 0.00041 0.00029 0.00045 -0.00084 0.00274 0.00054 -0.00113 -0.00015 -0.00022 0.00031 0.00033 0.00034 -0.00077 0.00042 0.00036 0.00045 -0.00044 -0.00007 -0.00040 0.00004 0.00041 0.00017 -0.00046 -0.00034 0.00056 -0.00022 0.00031 0.00103 -0.00014 0.00038 -0.00002 -0.00083 -0.00056 0.00008 -0.00042 0.00034 0.00010 0.00001 -0.00012 0.00025 0.00018 0.00042 -0.00014 -0.00037 -0.00038 0.00005 -0.00019 0.00014 0.00173 0.00008 -0.00205 0.00107 0.00096 -0.00203 -0.00001 0.00003 -0.00075 0.00019 0.00058 -0.00005 0.00033 0.00030 0.00026 -0.00020 -0.00032 -0.00042 -0.00061 -0.00102 0.00071 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0.00082 -0.00077 -0.00005 -0.00022 -0.00059 0.00014 -0.00003 0.00032 0.00103 0.00003 0.00075 -0.00010 0.00062 -0.00565 0.00143 -0.00553 0.00155 -0.00704 0.00004 0.00253 0.00155 0.00176 0.00078 0.00447 0.00537 -0.00276 -0.00185 -0.00034 0.00022 -0.00002 -0.00017 0.00038 0.00015 -0.00050 0.00006 -0.00018 2.41343 2.60772 2.77936 1.92933 2.94176 2.93747 2.92672 2.93264 2.87834 2.09802 2.09783 2.90729 2.08880 2.09921 2.09123 2.09233 2.08942 2.08930 2.09173 2.08638 2.62569 2.75254 2.06833 2.90507 2.09625 2.09682 2.08953 2.08945 2.08474 2.16763 2.06485 2.05065 1.88374 1.90475 1.92837 1.91628 1.92627 1.90426 1.97665 1.89792 1.91202 1.89365 1.91832 1.86152 1.99615 1.93755 1.90766 1.88098 1.87323 1.86260 1.94345 1.94064 1.93015 1.88615 1.88126 1.87975 1.92513 1.93418 1.94957 1.88130 1.88142 1.89000 2.01508 2.14972 2.11809 2.09851 2.13396 2.05049 2.13084 2.12525 2.02700 1.93339 1.90896 1.91195 1.92295 1.92181 1.86346 1.94162 1.94140 1.92333 1.89448 1.88020 1.88063 3.08971 -0.02633 -0.06423 3.10291 -3.12463 -1.00176 1.03511 0.02921 2.15209 -2.09423 0.88473 -1.22181 3.03306 2.96649 0.85995 -1.16835 -1.22289 2.95376 0.92545 -0.91354 -3.04645 1.18675 -2.98797 1.16230 -0.88768 1.19539 -0.93753 -2.98751 -1.03192 1.07256 -3.12314 1.02953 3.13401 -1.06169 -3.14053 -1.03605 1.05144 3.13460 -1.06660 1.04251 1.05254 3.13453 -1.03955 -1.05449 1.02750 3.13661 2.69111 -0.47553 -1.48312 1.63342 0.54625 -2.62039 -2.65101 0.51255 -0.48752 2.67605 1.51283 -1.60679 3.13903 -0.01772 0.02445 -3.13230 3.12407 -0.00317 -0.03997 3.11597 -1.05751 1.05686 3.14147 3.11104 -1.05778 1.02683 1.06012 -3.10870 -1.02409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002116 0.000199 0.006621 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109806e-05 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 9 10 11 11 11 12 12 12 9 8 11 24 4 5 6 7 8 13 14 9 15 16 17 18 19 20 21 22 10 10 23 12 25 26 27 28 29 1.2792 1.3797 1.4699 1.0212 1.5562 1.5548 1.5492 1.5522 1.5234 1.11 1.1104 1.5382 1.1051 1.1109 1.1067 1.1074 1.1057 1.1057 1.1071 1.104 1.3903 1.4556 1.0946 1.5381 1.1092 1.1095 1.1058 1.1058 1.1031 -DE/DX = -0.0021|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 11 4 4 4 5 5 6 3 3 3 8 8 13 3 3 3 9 9 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 4 1 1 5 8 8 9 2 2 2 12 12 25 11 11 11 27 27 28 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 24 24 5 6 7 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 5 10 10 9 23 23 12 25 26 25 26 26 27 28 29 28 29 29 124.2857 118.2025 117.509 107.8847 109.1784 110.4906 109.8133 110.3601 109.0944 113.2496 108.7567 109.5832 108.5007 109.8281 106.7008 114.3393 111.0457 109.2734 107.7369 107.2936 106.8236 111.3259 111.1828 110.565 108.0767 107.8112 107.7313 110.2522 110.7738 111.6786 107.8067 107.8614 108.3345 115.4738 123.1789 121.3298 120.1806 122.2481 117.5655 122.035 121.7117 116.2487 110.7734 109.3886 109.5732 110.1674 110.0766 106.7751 111.2029 111.1941 110.1851 108.5664 107.772 107.7909 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 D73 D74 11 11 24 24 8 8 8 24 24 24 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 13 13 14 14 3 3 15 15 16 16 2 2 4 4 1 1 5 5 2 2 2 25 25 25 26 26 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 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 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 10 4 10 12 25 26 12 25 26 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 10 2 10 2 10 1 10 1 10 1 10 9 23 9 23 8 23 8 23 27 28 29 27 28 29 27 28 176.9626 -1.5311 -3.6602 177.8462 -179.0003 -57.3722 59.3628 1.6185 123.2466 -120.0184 50.8132 -69.8924 173.8165 170.11 49.4045 -66.8867 -69.9086 169.3858 53.0947 -52.3822 -174.5441 67.8703 -171.2751 66.563 -51.0226 68.4213 -53.7407 -171.3263 -59.1707 61.3953 -178.9847 58.9233 179.4892 -60.8907 -180.0082 -59.4423 60.1778 179.584 -61.1684 59.6845 60.3502 179.5978 -59.5492 -60.3841 58.8635 179.7164 154.1711 -27.3049 -84.9785 93.5456 31.3032 -150.1727 -151.5681 29.2853 -27.6162 153.2371 87.0821 -92.0646 179.7079 -1.1044 1.3 -179.5123 178.7401 -0.4895 -2.1322 178.6383 -60.5716 60.541 179.9937 178.2591 -60.6283 58.8244 60.7691 -178.1183 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 0 150.11309999999997 AuxInfo=1/0/N:12,6,7,11,10,4,5,8,9,3,2,1/E:(2,3)/CRV:5.3,8.3,9.3,12.1/rA:29O1NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s1s5;s8s9;s2;s11;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771118 0.000000 3.643447 3.750685 0.000000 4.162208 2.437495 1.557302 0.000000 2.372340 4.279642 1.540710 2.522516 0.000000 4.868990 4.938901 1.539368 2.515588 2.515817 0.000000 4.014091 4.118375 1.536663 2.531408 2.525109 2.512426 0.000000 3.584568 1.384995 2.542287 1.509654 2.898122 3.866201 3.105955 0.000000 1.218426 3.759609 2.563820 2.944133 1.523349 3.893307 3.120640 2.471283 0.000000 2.352028 2.420954 2.890759 2.511517 2.544044 4.350587 3.350694 1.363164 1.453111 0.000000 5.143483 1.486745 5.020972 3.848063 5.287688 6.324844 5.235841 2.517507 4.390277 2.937487 0.000000 6.666637 2.474038 6.205852 4.884815 6.667477 7.377621 6.367866 3.791910 5.881751 4.430577 1.524013 0.000000 4.545594 2.903342 2.190338 1.110999 2.830840 2.664706 3.485422 2.138537 3.376524 3.040554 4.270235 5.222949 0.000000 5.157809 2.588642 2.184293 1.106257 3.479830 2.782012 2.717390 2.182727 3.947719 3.384288 4.058896 4.816467 1.768876 0.000000 2.534916 5.283500 2.190793 3.496738 1.107998 2.817855 2.734121 3.906504 2.154182 3.415782 6.240107 7.644416 3.851956 4.338043 0.000000 2.841226 4.657244 2.193556 2.848678 1.107575 2.687951 3.489199 3.337562 2.139329 3.064395 5.681418 7.021500 2.709177 3.857527 1.756200 0.000000 5.110931 5.172076 2.199114 2.776296 2.775756 1.094444 3.484089 4.128306 4.156587 4.617030 6.557123 7.587621 2.463290 3.169158 3.196799 2.489125 0.000000 5.779602 5.075272 2.194537 2.779154 3.485046 1.094429 2.767046 4.228259 4.735434 4.959214 6.522915 7.400746 2.992383 2.593745 3.817322 3.720725 1.766882 0.000000 5.021334 5.862908 2.186733 3.486005 2.772815 1.096399 2.768636 4.704261 4.239278 4.968301 7.190240 8.313606 3.695118 3.784952 2.624788 3.000060 1.761479 1.761284 0.000000 4.165638 5.169554 2.188406 3.499579 2.779479 2.780086 1.095693 4.082847 3.516427 4.090775 6.223001 7.404322 4.342014 3.740611 2.530134 3.751369 3.792479 3.130343 2.585486 0.000000 5.061735 4.261442 2.195310 2.796896 3.493041 2.771660 1.093268 3.529908 4.107966 4.087888 5.446278 6.369254 3.761361 2.526487 3.754904 4.350485 3.788532 2.576322 3.120524 1.764254 0.000000 3.591931 3.710922 2.189659 2.790085 2.783123 3.481924 1.097848 2.788525 2.797344 2.809190 4.588698 5.777443 3.838266 3.062028 3.065657 3.835751 4.350317 3.783030 3.783477 1.760542 1.768312 0.000000 2.566333 2.730177 3.956037 3.517462 3.499784 5.431587 4.242856 2.155909 2.141897 1.085101 2.652297 4.168275 4.004587 4.299207 4.258733 3.979182 5.689191 6.027130 6.017452 4.933170 4.954497 3.513127 0.000000 5.646561 1.011557 4.027861 2.578672 4.827692 4.987264 4.397929 2.089698 4.560128 3.326223 2.144333 2.534844 2.942086 2.332092 5.835369 5.151302 5.197437 4.919809 5.984420 5.489505 4.307898 4.162739 3.734355 0.000000 4.888914 2.132582 5.330248 4.201762 5.309432 6.631652 5.756473 2.813538 4.277306 2.899751 1.116427 2.182114 4.421709 4.636997 6.278175 5.547069 6.725599 6.973216 7.478617 6.688342 6.126178 5.128389 2.418099 2.880303 0.000000 4.886856 2.133211 5.127495 4.217352 5.326134 6.549331 5.056847 2.816636 4.280372 2.905499 1.116399 2.182107 4.845281 4.448425 6.150834 5.894443 6.927898 6.779594 7.303100 5.957524 5.312403 4.227830 2.421540 2.872992 1.792363 0.000000 7.140364 2.766063 6.286866 5.012139 6.956627 7.403505 6.248575 4.093911 6.292364 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0.000000 2.445558 4.287446 1.554801 2.515041 0.000000 4.965916 4.974771 1.549171 2.530968 2.539722 0.000000 4.103929 4.172129 1.552244 2.553930 2.550730 2.526394 0.000000 3.657695 1.379724 2.571856 1.523438 2.911184 3.904577 3.157587 0.000000 1.279215 3.770666 2.598979 2.955470 1.538173 3.935877 3.166713 2.489743 0.000000 2.396339 2.436416 2.936056 2.540950 2.560692 4.404222 3.411886 1.390307 1.455640 0.000000 5.222657 1.469879 5.056893 3.859916 5.311666 6.360729 5.312223 2.519730 4.424717 2.969195 0.000000 6.759493 2.475866 6.237678 4.895271 6.693846 7.403863 6.443221 3.800615 5.926031 4.474879 1.538079 0.000000 4.618029 2.920010 2.182886 1.110035 2.817812 2.666590 3.501127 2.150872 3.387147 3.070130 4.270647 5.218935 0.000000 5.225108 2.576182 2.193892 1.110370 3.485685 2.823852 2.737050 2.168260 3.955951 3.396141 4.032704 4.784086 1.781433 0.000000 2.570606 5.291225 2.207414 3.493020 1.105089 2.850696 2.759479 3.917829 2.150089 3.419512 6.266341 7.675666 3.840421 4.353320 0.000000 2.921656 4.624456 2.188999 2.807159 1.110892 2.699424 3.506246 3.314950 2.148480 3.057883 5.658161 6.995427 2.655068 3.834820 1.779304 0.000000 5.199616 5.190557 2.207219 2.781373 2.790960 1.106726 3.505390 4.151651 4.188315 4.656841 6.567480 7.586138 2.451239 3.206265 3.223211 2.486353 0.000000 5.883330 5.110514 2.205923 2.797824 3.515515 1.107407 2.777609 4.265016 4.782557 5.015973 6.553240 7.416651 3.000190 2.637830 3.861281 3.735970 1.792142 0.000000 5.105087 5.901916 2.196775 3.503084 2.795019 1.105678 2.773564 4.744036 4.276573 5.017023 7.234548 8.351576 3.701285 3.830908 2.658055 3.027429 1.787727 1.787368 0.000000 4.252839 5.232146 2.195498 3.517758 2.799109 2.771357 1.105688 4.139664 3.565322 4.156325 6.317591 7.500261 4.346570 3.766280 2.551919 3.767805 3.793098 3.126228 2.558596 0.000000 5.165607 4.324329 2.203252 2.817769 3.520471 2.767369 1.107150 3.585102 4.162922 4.160286 5.529929 6.448066 3.769538 2.542449 3.789336 4.359753 3.792899 2.557270 3.115186 1.788027 0.000000 3.680055 3.771489 2.212329 2.818159 2.813643 3.504955 1.104018 2.847447 2.848588 2.876773 4.683473 5.873464 3.865202 3.070847 3.087832 3.859816 4.379526 3.799804 3.795954 1.786118 1.792659 0.000000 2.624232 2.729968 4.011196 3.548120 3.539794 5.495514 4.312721 2.175051 2.174001 1.094562 2.675564 4.206200 4.039031 4.302610 4.286930 3.999356 5.739924 6.089118 6.080260 5.017169 5.033851 3.588974 0.000000 5.700382 1.021216 4.012615 2.563036 4.808926 4.980839 4.406536 2.068399 4.557728 3.337392 2.142445 2.543617 2.933785 2.278003 5.817450 5.093928 5.179750 4.908148 5.983152 5.506986 4.318369 4.180822 3.740046 0.000000 4.975986 2.115048 5.367793 4.211791 5.337328 6.665689 5.833448 2.819234 4.319913 2.937540 1.109220 2.184591 4.420359 4.610705 6.305699 5.527796 6.732055 7.001101 7.521113 6.781417 6.205972 5.227238 2.461360 2.879147 0.000000 4.980450 2.117579 5.198041 4.252323 5.383281 6.622320 5.171213 2.834754 4.338350 2.946729 1.109473 2.183618 4.865613 4.444094 6.213938 5.906593 6.974350 6.846498 7.386736 6.099159 5.437872 4.358498 2.440832 2.865602 1.780918 0.000000 7.217209 2.758193 6.300665 5.009047 6.967807 7.415340 6.301033 4.087097 6.319824 4.903453 2.195152 1.105784 5.471547 4.675575 7.904105 7.378704 7.715578 7.286372 8.349253 7.363465 6.136098 5.746841 4.748386 2.566391 3.110815 2.544919 0.000000 7.215216 2.757816 6.444801 4.976702 6.934005 7.456924 6.861378 4.078002 6.308504 4.899123 2.195032 1.105772 5.078744 4.837949 7.978943 7.078607 7.498008 7.435634 8.471805 7.944357 6.833610 6.437699 4.759670 2.583720 2.545125 3.110095 1.795590 0.000000 7.248765 3.429356 7.166524 5.882695 7.491185 8.400844 7.320605 4.665200 6.562607 5.112740 2.180250 1.103131 6.206208 5.841362 8.443093 7.800279 8.582943 8.463065 9.318507 8.342941 7.380783 6.651497 4.628363 3.627903 2.516990 2.514713 1.784463 1.784668 0.000000 1.3564170 0.5586630 0.4391420 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5671 NPrTT= 28269 LenC2= 5358 LenP2D= 18352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.24D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.202621220570 -520.186571466428 0.016049754142 -520.393591549075 -0.207020082647 -519.846162653833 0.547428895241 -520.496394549664 -0.650231895831 -520.537006538888 -0.040611989224 -520.539114322225 -0.002107783337 -520.539399028166 -0.000284705941 -520.539432867277 -0.000033839111 -520.539436399761 -0.000003532484 -520.539430264419 0.000006135342 -520.539430385668 -0.000000121249 -520.539430374663 0.000000011004 -520.539430466793 -0.000000092129 -520.539430480944 -0.000000014151 -520.539430481104 -0.000000000160 -520.539430481176 -0.000000000072 -520.539430481183 -0.000000000008 -520.539430481 18 5.183027515188e+02 -2.665646477274e+03 8.996045534122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46624044e+00 -2.15743822e+00 -1.99148338e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017522064 0.080621688 0.012277375 0.005933717 0.019659738 0.003947556 -0.000521880 -0.007414091 -0.006425962 -0.008343099 0.000477552 -0.004667688 -0.006559338 -0.004642019 -0.001483893 -0.001945931 0.000605787 0.002005445 0.001278265 0.004767980 0.003787535 0.015630763 -0.024859652 -0.002159412 0.012183272 -0.064621462 -0.010342465 -0.003337242 0.015985879 0.002022648 -0.010093646 0.000262274 -0.001637482 0.005741773 0.000949602 0.000748271 -0.001128959 0.000591283 0.000145060 0.002773124 -0.000082255 0.002306345 0.002307725 0.000896948 0.001451937 0.001982632 -0.001803294 -0.002537393 0.001184696 0.001132860 -0.008031514 0.002618685 -0.007784064 0.002747248 -0.005649247 0.002149110 0.002778453 -0.006776683 0.001370055 0.000868400 0.001903526 -0.008603239 0.001106466 0.003275973 0.002636244 0.001735376 0.006035845 0.003147938 0.001344728 -0.001253039 -0.007647107 -0.000844065 -0.000107614 -0.003150454 0.003006920 0.000466670 -0.001981295 -0.003748710 -0.001701710 -0.003634595 0.004519320 -0.000597552 -0.001918691 -0.005661766 0.002221338 0.002887281 0.000741265 0.080621688 0.012689252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.546536951062 -520.546884832926 -0.000347881864 -520.546865823811 0.000019009115 -520.546890346639 -0.000024522828 -520.546890362485 -0.000000015845 -520.546847587459 0.000042775026 -520.546847325793 0.000000261666 -520.546847804387 -0.000000478594 -520.546847827519 -0.000000023132 -520.546847833266 -0.000000005746 -520.546847834979 -0.000000001713 -520.546847834979 0.000000000000 -520.546847834979 0.000000000000 -520.546847835 13 5.178151526478e+02 -2.652432036516e+03 8.932746302803e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.708114 -14.033614 -9.958875 -9.951495 -9.947349 -9.920412 -9.913104 -9.910440 -9.885684 -9.884950 -9.879275 -9.878681 -0.898778 -0.874133 -0.764376 -0.715746 -0.677563 -0.647377 -0.620438 -0.615417 -0.583527 -0.547365 -0.497381 -0.453267 -0.449595 -0.440209 -0.431691 -0.411608 -0.402018 -0.385890 -0.374844 -0.358081 -0.351228 -0.344548 -0.338860 -0.333510 -0.332661 -0.323346 -0.313553 -0.306281 -0.283372 -0.280312 -0.273028 -0.265044 -0.179348 -0.162856 -0.051341 0.039819 0.046834 0.072940 0.079318 0.091469 0.104830 0.108866 0.116223 0.131924 0.137812 0.139148 0.146232 0.151284 0.155547 0.157400 0.161349 0.165896 0.168721 0.179497 0.191262 0.194563 0.198435 0.213841 0.219897 0.229563 0.243205 0.251854 0.255031 0.258294 0.260643 0.270502 0.281565 0.287199 0.296390 0.313168 0.327192 0.334709 0.344162 0.351201 0.360204 0.361965 0.396086 0.402489 0.407954 0.418486 0.436821 0.452617 0.455474 0.468985 0.479937 0.498483 0.507538 0.534450 0.537835 0.549948 0.555132 0.580539 0.598361 0.638682 0.659989 0.684563 0.728309 0.781637 0.812784 0.823350 0.829449 0.870727 0.892520 0.902714 0.925715 0.934898 0.951748 0.979109 1.003197 1.019778 1.047535 1.051410 1.056100 1.074801 1.076173 1.091497 1.122025 1.134140 1.141300 1.162475 1.178104 1.190783 1.261900 1.271324 1.283932 1.355608 1.406344 1.430169 1.507865 1.727846 22.389698 22.511558 22.554571 22.563628 22.613480 22.645866 22.656213 22.669250 22.677205 22.735781 31.523626 41.598200 29.117724 22.045697 15.957250 15.956943 15.959360 15.960948 15.955949 15.956846 15.956394 15.955340 15.956403 15.953205 2.583078 1.857939 1.394668 1.469589 1.574511 1.518523 1.400465 1.340241 1.440846 1.545453 1.460100 1.424851 1.270850 1.295065 0.966221 1.043602 1.084270 1.028442 1.135607 1.245374 1.153681 1.151220 1.138566 1.515261 1.262642 1.466997 1.263244 1.312286 1.547445 1.403436 1.337383 1.564846 1.632619 2.346198 1.904837 1.522293 1.306763 1.069686 1.102830 1.141157 1.366971 1.052610 1.154405 1.047787 1.201507 1.189004 1.211316 1.099293 1.068530 1.143977 1.302193 1.102757 1.077013 1.212409 1.429055 1.069163 1.319851 1.252321 1.366872 1.341936 1.758939 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85918 0.97264 0.87164 1.31731 1.05853 0.98891 0.44419 0.24719 0.37311 1.15911 0.83117 0.81736 0.74337 0.96148 0.97187 1.18229 0.09179 0.17056 0.47373 1.17440 0.81407 0.72575 0.48079 0.83915 0.85820 0.85860 -0.01300 0.00267 -0.05254 1.17427 0.81409 0.72179 0.67686 0.87686 0.88006 0.91768 0.10532 0.16938 0.23596 1.17429 0.81408 0.72448 0.66469 0.90000 0.86304 0.91079 0.20257 0.04994 0.22440 1.17427 0.81425 0.72450 0.71515 0.89788 0.89394 0.90824 0.19756 0.19179 0.21958 1.17426 0.81427 0.72288 0.71109 0.92504 0.91971 0.86030 0.23844 0.22068 0.13541 1.17449 0.81403 0.77088 0.29983 0.83373 0.94346 0.75288 -0.11077 -0.09860 0.16724 1.17462 0.81387 0.78677 0.35083 0.91503 0.85635 0.69288 0.06977 0.02905 0.17119 1.17425 0.81408 0.73463 0.56573 0.90684 0.89955 0.85533 0.15565 0.12733 0.30755 1.17430 0.81434 0.73293 0.61424 0.80490 0.87726 0.95499 0.03395 0.10857 0.19901 1.17422 0.81435 0.72211 0.70509 0.88343 0.90543 0.92629 0.16198 0.21356 0.21582 0.50945 0.24893 0.51231 0.28159 0.50921 0.25370 0.50850 0.26762 0.51124 0.27894 0.51067 0.28018 0.51023 0.26669 0.51064 0.27284 0.51144 0.28985 0.51018 0.24870 0.51235 0.22737 0.49761 0.20332 0.51248 0.25943 0.51259 0.26040 0.50931 0.26947 0.50920 0.26826 0.50864 0.25555 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.265232 -0.402725 0.311893 -0.572270 -0.528274 -0.737159 -0.722090 0.452826 0.139642 -0.540937 -0.314507 -0.722292 0.241616 0.206101 0.237091 0.223881 0.209823 0.209144 0.223081 0.216519 0.198712 0.241125 0.260280 0.299071 0.228093 0.227012 0.221220 0.222541 0.235815 0.00000 1.57375439e+00 -2.32837178e+00 -2.17923864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0001 -5.9181 -0.5539 7.1646 -63.2331 -86.6866 -74.5999 5.6684 1.0542 0.0287 11.6067 -11.8467 0.2400 5.6684 1.0542 0.0287 35.2968 -37.7941 -7.6555 31.3209 -2.7911 1.4980 -3.1880 6.0744 -2.5531 2.5876 -2258.1858 -1020.9451 -280.0316 -7.9727 -11.4982 39.7685 -12.8159 -0.3418 2.8744 -578.4725 -451.5166 -194.7115 0.4354 -1.4608 -10.0621 0 -520.5468478 4.495E-9 4.412E-4 8.6293334,-8.8077573,0.1784238,4.2143449,0.7838067,0.0213098 C01 [X(C10H17N1O1)] 1.5737544 -2.3283718 -0.2179239 @ 0.000641664 -0.001946393 -0.000639651 -0.000414229 -0.000766909 -0.000205969 -0.000281328 0.000018108 0.000164018 0.000435270 -0.000079823 0.000237292 0.000389985 -0.000079390 -0.000273260 0.000295908 0.000136330 0.000016032 -0.000079550 -0.000197727 -0.000347363 -0.000350369 0.000769736 -0.000104554 -0.001051388 0.002218345 0.001255707 0.000657321 -0.000829049 -0.000353611 0.000676311 0.000145904 0.000084871 -0.000509523 0.000166521 -0.000089730 0.000007577 -0.000087796 -0.000130518 -0.000132539 0.000062618 -0.000121504 -0.000152544 -0.000002883 -0.000058507 -0.000203840 -0.000071848 0.000024160 -0.000027885 -0.000034750 0.000010502 -0.000044960 0.000089318 -0.000012763 -0.000036578 -0.000037187 -0.000020619 0.000070622 0.000028574 0.000083431 -0.000010722 0.000158811 0.000034545 -0.000025847 0.000014056 0.000110937 -0.000100543 0.000054985 0.000012098 0.000096745 0.000180281 0.000155307 -0.000012134 0.000018501 0.000007710 -0.000024858 0.000051691 0.000057869 0.000077017 0.000009332 0.000010346 0.000051630 0.000012459 0.000061890 0.000058786 -0.000001815 0.000031333 150.11309999999997 AuxInfo=1/0/N:12,6,7,11,10,4,5,8,9,3,2,1/E:(2,3)/CRV:5.3,8.3,9.3,12.1/rA:29O1NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s1s5;s8s9;s2;s11;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280256 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,6,7,11,10,4,5,8,9,3,2,1/E:(2,3)/CRV:5.3,8.3,9.3,12.1/rA:29O1NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s1s5;s8s9;s2;s11;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17380.inp" -scrdir="/scratch/" chk=000280256-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 000280256 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002225 0.000442 0.020985 0.004073 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.248922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.7953970166 154 356 154 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,6,7,11,10,4,5,8,9,3,2,1/E:(2,3)/CRV:5.3,8.3,9.3,12.1/rA:29O1NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s1s5;s8s9;s2;s11;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831236 0.000000 3.734806 3.776429 0.000000 4.234338 2.456128 1.556237 0.000000 2.445559 4.287446 1.554801 2.515041 0.000000 4.965917 4.974771 1.549171 2.530969 2.539723 0.000000 4.103929 4.172129 1.552244 2.553930 2.550730 2.526394 0.000000 3.657695 1.379723 2.571857 1.523438 2.911184 3.904578 3.157587 0.000000 1.279216 3.770665 2.598979 2.955469 1.538173 3.935877 3.166712 2.489743 0.000000 2.396339 2.436416 2.936057 2.540950 2.560692 4.404223 3.411886 1.390306 1.455640 0.000000 5.222658 1.469880 5.056894 3.859916 5.311666 6.360730 5.312224 2.519731 4.424717 2.969195 0.000000 6.759493 2.475866 6.237678 4.895270 6.693846 7.403863 6.443221 3.800615 5.926031 4.474879 1.538078 0.000000 4.618030 2.920010 2.182886 1.110035 2.817812 2.666590 3.501127 2.150873 3.387147 3.070131 4.270647 5.218935 0.000000 5.225108 2.576182 2.193892 1.110371 3.485685 2.823852 2.737050 2.168261 3.955950 3.396141 4.032705 4.784086 1.781433 0.000000 2.570606 5.291224 2.207414 3.493020 1.105089 2.850697 2.759479 3.917829 2.150089 3.419512 6.266341 7.675666 3.840421 4.353320 0.000000 2.921656 4.624455 2.188999 2.807159 1.110892 2.699425 3.506246 3.314950 2.148480 3.057883 5.658161 6.995427 2.655068 3.834820 1.779304 0.000000 5.199616 5.190557 2.207219 2.781374 2.790961 1.106726 3.505390 4.151652 4.188315 4.656842 6.567480 7.586138 2.451239 3.206265 3.223212 2.486354 0.000000 5.883330 5.110514 2.205923 2.797825 3.515515 1.107406 2.777608 4.265016 4.782556 5.015973 6.553241 7.416651 3.000190 2.637830 3.861281 3.735970 1.792142 0.000000 5.105087 5.901915 2.196775 3.503084 2.795019 1.105677 2.773563 4.744036 4.276573 5.017023 7.234548 8.351576 3.701284 3.830908 2.658055 3.027429 1.787727 1.787367 0.000000 4.252839 5.232146 2.195498 3.517758 2.799109 2.771357 1.105688 4.139664 3.565321 4.156325 6.317591 7.500261 4.346570 3.766279 2.551919 3.767805 3.793098 3.126227 2.558596 0.000000 5.165607 4.324329 2.203252 2.817770 3.520471 2.767370 1.107150 3.585102 4.162922 4.160286 5.529930 6.448066 3.769538 2.542449 3.789336 4.359753 3.792899 2.557270 3.115186 1.788027 0.000000 3.680056 3.771489 2.212330 2.818159 2.813644 3.504956 1.104019 2.847447 2.848589 2.876773 4.683473 5.873464 3.865203 3.070847 3.087833 3.859817 4.379527 3.799804 3.795955 1.786118 1.792659 0.000000 2.624231 2.729968 4.011196 3.548120 3.539794 5.495514 4.312721 2.175051 2.174001 1.094562 2.675565 4.206200 4.039031 4.302610 4.286929 3.999355 5.739924 6.089118 6.080259 5.017169 5.033851 3.588973 0.000000 5.700382 1.021217 4.012615 2.563036 4.808926 4.980839 4.406537 2.068399 4.557728 3.337392 2.142446 2.543617 2.933785 2.278003 5.817451 5.093928 5.179750 4.908148 5.983152 5.506986 4.318369 4.180822 3.740046 0.000000 4.975985 2.115048 5.367793 4.211791 5.337327 6.665689 5.833448 2.819233 4.319913 2.937539 1.109221 2.184592 4.420360 4.610705 6.305698 5.527796 6.732055 7.001101 7.521112 6.781417 6.205972 5.227237 2.461359 2.879147 0.000000 4.980450 2.117579 5.198041 4.252323 5.383281 6.622320 5.171213 2.834754 4.338350 2.946729 1.109474 2.183618 4.865613 4.444094 6.213938 5.906593 6.974351 6.846498 7.386736 6.099159 5.437872 4.358497 2.440833 2.865603 1.780918 0.000000 7.217209 2.758194 6.300666 5.009047 6.967806 7.415341 6.301033 4.087097 6.319824 4.903453 2.195152 1.105784 5.471547 4.675575 7.904105 7.378703 7.715579 7.286373 8.349253 7.363465 6.136098 5.746841 4.748386 2.566392 3.110815 2.544919 0.000000 7.215216 2.757816 6.444802 4.976702 6.934005 7.456925 6.861379 4.078002 6.308503 4.899123 2.195032 1.105772 5.078745 4.837949 7.978943 7.078607 7.498009 7.435635 8.471805 7.944357 6.833610 6.437700 4.759670 2.583721 2.545125 3.110095 1.795590 0.000000 7.248765 3.429356 7.166524 5.882694 7.491185 8.400844 7.320605 4.665200 6.562607 5.112739 2.180249 1.103130 6.206208 5.841362 8.443092 7.800278 8.582943 8.463065 9.318507 8.342940 7.380782 6.651496 4.628363 3.627903 2.516990 2.514712 1.784462 1.784668 0.000000 C10H17NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,6,7,11,10,4,5,8,9,3,2,1/E:(2,3)/CRV:5.3,8.3,9.3,12.1/rA:29O1NCCCCCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s2s4;s1s5;s8s9;s2;s11;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s10;s2;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3564170 0.5586630 0.4391420 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= 5671 NPrTT= 28269 LenC2= 5358 LenP2D= 18352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.24D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.214951208391 -519.586610541831 0.628340666559 -520.237935073974 -0.651324532143 -520.535626083313 -0.297691009339 -520.540078019826 -0.004451936513 -520.546263639251 -0.006185619424 -520.546774300408 -0.000510661157 -520.546851911974 -0.000077611567 -520.546857729874 -0.000005817900 -520.546858884147 -0.000001154272 -520.546837599188 0.000021284959 -520.546837660586 -0.000000061397 -520.546837683276 -0.000000022691 -520.546837798302 -0.000000115026 -520.546837817391 -0.000000019089 -520.546837819327 -0.000000001936 -520.546837819449 -0.000000000122 -520.546837819466 -0.000000000017 -520.546837819 18 5.178152132345e+02 -2.652432116202e+03 8.932746681315e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098409. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 2.33D+02 1.19D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 5.04D+01 1.28D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 9.80D-02 3.32D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 2.59D-05 4.32D-04. 39 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 1.36D-09 5.89D-06. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 1.44D-13 3.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 390 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.618 -13.851 126.780 2.050 3.537 86.613 236.949 -70.338 271.217 -0.306 14.332 141.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.700S 2018-03-21T17:23:10.000+01:00 -18.70811 -14.03361 -9.95887 -9.95149 -9.94735 -9.92041 -9.91310 -9.91044 -9.88568 -9.88495 -9.87928 -9.87868 -0.89878 -0.87413 -0.76438 -0.71575 -0.67756 -0.64738 -0.62044 -0.61542 -0.58353 -0.54736 -0.49738 -0.45326 -0.44959 -0.44021 -0.43169 -0.41161 -0.40202 -0.38589 -0.37484 -0.35808 -0.35123 -0.34455 -0.33886 -0.33351 -0.33266 -0.32335 -0.31355 -0.30628 -0.28337 -0.28031 -0.27303 -0.26504 -0.17935 -0.16286 -0.05134 0.03982 0.04684 0.07294 0.07932 0.09147 0.10483 0.10887 0.11622 0.13193 0.13781 0.13915 0.14623 0.15128 0.15555 0.15740 0.16135 0.16590 0.16872 0.17950 0.19126 0.19456 0.19844 0.21384 0.21990 0.22957 0.24321 0.25186 0.25503 0.25830 0.26065 0.27050 0.28157 0.28720 0.29639 0.31317 0.32719 0.33471 0.34416 0.35120 0.36021 0.36197 0.39609 0.40250 0.40796 0.41849 0.43683 0.45263 0.45548 0.46899 0.47994 0.49849 0.50754 0.53445 0.53784 0.54995 0.55513 0.58055 0.59837 0.63868 0.65999 0.68457 0.72831 0.78164 0.81278 0.82336 0.82945 0.87073 0.89252 0.90271 0.92571 0.93490 0.95175 0.97911 1.00320 1.01978 1.04753 1.05141 1.05610 1.07480 1.07617 1.09150 1.12203 1.13414 1.14130 1.16248 1.17810 1.19078 1.26190 1.27133 1.28393 1.35561 1.40634 1.43017 1.50786 1.72785 22.38970 22.51156 22.55457 22.56363 22.61348 22.64587 22.65621 22.66925 22.67721 22.73578 31.52363 41.59820 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.265241 -0.402736 0.311936 -0.572254 -0.528367 -0.737164 -0.722099 0.452876 0.139652 -0.540918 -0.314527 -0.722290 0.241605 0.206092 0.237109 0.223899 0.209827 0.209144 0.223083 0.216516 0.198712 0.241119 0.260271 0.299071 0.228093 0.227011 0.221220 0.222542 0.235817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.265241 -0.103665 0.311936 -0.124558 -0.067359 -0.095110 -0.065751 0.452876 0.139652 -0.280647 0.140578 -0.042712 0.00000 1.54570720e+00 -2.34835067e+00 -2.03799643e-01 1.49617932e+02 -1.38508596e+01 1.26780484e+02 2.05020129e+00 3.53663743e+00 8.66126514e+01 -0.0011 -0.0010 -0.0003 5.5096 10.3336 17.0553 49.7016 84.6207 112.1169 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4718 84.5663 112.1129 120.6738 168.3668 187.6864 215.5405 243.7779 257.1272 279.2726 288.9039 318.8073 338.8455 367.4739 406.7959 425.1447 463.9679 478.3805 525.6948 546.5044 589.2013 640.0931 788.5956 806.4069 845.1522 860.9742 885.4875 897.8044 910.1359 933.1040 937.3018 970.9809 990.1839 1014.5691 1067.3085 1122.1010 1136.4849 1144.8446 1154.7158 1173.5359 1255.8033 1262.5271 1267.4570 1269.2296 1290.8318 1299.1276 1327.1353 1336.0978 1371.3025 1377.2470 1395.4737 1395.7754 1433.3551 1443.8071 1467.1978 1472.4701 1477.1218 1479.4253 1482.8385 1490.5942 1498.4007 1504.8803 1559.1280 1619.5052 2950.5621 2959.0776 2963.3767 2965.6942 2974.2377 2984.4544 2999.9720 3003.2071 3053.4350 3058.6660 3064.6221 3071.0862 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