Gaussian 09 GINC-KIMIK2023 CBGUSER 000256594 EM64L-G09RevD.01 23-Feb-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 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,7,4,5,6,8,9,3,2,1/E:(2,3)/CRV:9.3,11.1/rA:31OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s6;s1s2s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23596.inp" -scrdir="/scratch/" chk=000256594.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 000256594 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 8 9 9 6 11 12 5 7 13 14 9 15 16 8 17 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4596 1.3784 1.2081 1.4977 1.4928 1.4934 1.5326 1.534 1.1079 1.1104 1.5025 1.1124 1.1118 1.5346 1.1123 1.111 1.5265 1.1079 1.108 1.1051 1.1022 1.0962 1.0965 1.0961 1.102 1.0995 1.1023 1.1018 1.1 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 6 6 11 5 5 5 7 7 13 4 4 4 9 9 15 3 3 3 8 8 17 4 4 4 10 10 19 1 1 1 6 6 21 1 1 2 7 7 7 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 12 12 7 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 6 21 22 21 22 22 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.4189 110.9409 110.8459 110.3831 111.2754 109.9464 109.6754 110.0755 110.219 105.4904 110.978 110.6663 110.9655 108.3999 110.3683 105.2872 106.7136 114.0122 110.8532 109.9062 109.1084 106.2039 111.3925 110.0311 109.9904 109.7238 109.6645 105.8902 108.8777 101.7432 109.1435 112.7844 112.8498 110.8018 121.8312 108.2648 129.8984 111.7336 111.6672 111.1699 107.3133 107.3717 107.344 108.9834 115.0127 108.8624 108.5768 106.9058 108.2014 108.7449 114.9452 109.3481 108.3905 107.1709 107.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 21 22 2 5 8 17 18 8 17 18 26 27 28 26 27 28 29 30 31 29 30 31 9 15 16 9 15 16 9 15 16 10 19 20 10 19 20 10 19 20 1 2 1 2 1 2 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 78.0328 -162.6851 -45.5479 -1.4309 177.7877 -147.3495 91.1205 -28.6552 89.6418 -31.8882 -151.6639 61.642 -60.517 177.9056 -175.0827 62.7584 -58.819 -173.114 65.1983 -56.3972 63.5554 -58.1323 -179.7278 175.4862 55.0931 -61.4135 -62.2929 177.314 60.8074 53.27 -67.1231 176.3703 179.5773 57.665 -58.6136 57.4311 -64.4812 179.2402 -58.5216 179.5662 63.2876 146.5785 -34.2869 -91.6933 87.4414 23.1349 -157.7305 170.8263 58.6827 -67.8295 -65.0755 -177.2191 56.2687 50.9996 -61.144 172.3438 -60.4193 59.7857 179.6432 61.6708 -178.1242 -58.2667 177.5828 -62.2122 57.6453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5445 LenP2D= 17800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.00D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00160 0.00308 0.00324 0.00348 0.00418 0.00467 0.00516 0.00772 0.01861 0.02241 0.03489 0.03531 0.03584 0.04281 0.04699 0.04803 0.04834 0.05177 0.05298 0.05495 0.05546 0.05567 0.05751 0.06819 0.06916 0.07194 0.07299 0.08268 0.08336 0.08904 0.09594 0.11613 0.12144 0.12207 0.12493 0.13115 0.14032 0.15874 0.15946 0.15999 0.16002 0.16013 0.16033 0.16099 0.16251 0.16350 0.18117 0.19029 0.19623 0.21896 0.21938 0.22145 0.23811 0.24743 0.25508 0.28925 0.29066 0.29117 0.29412 0.30548 0.31673 0.32231 0.32302 0.32375 0.32539 0.32564 0.32676 0.32820 0.32826 0.32884 0.33153 0.33252 0.33392 0.33472 0.33483 0.33536 0.33690 0.33746 0.33892 0.34066 0.34095 0.34314 0.34792 0.42144 0.52219 0.92928 RFO step: Lambda=-3.66437349D-08. 1 2 3 0.00251670 0.00000314 0.00000000 0.00000181 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.82168 2.64850 2.36782 2.79711 2.78928 2.79375 2.91517 2.91931 2.09384 2.09059 2.87192 2.09738 2.08868 2.91131 2.11050 2.08813 2.91743 2.09633 2.09677 2.07876 2.08523 2.09059 2.09042 2.08891 2.08686 2.11582 2.08861 2.08761 2.11493 2.08442 2.03454 1.98164 1.97399 1.95529 1.95875 1.91103 1.90596 1.91230 1.92005 1.85272 1.97526 1.91644 1.94920 1.87206 1.89714 1.84784 1.92112 1.96478 1.90010 1.90752 1.89422 1.87433 1.96407 1.91201 1.90700 1.91137 1.91073 1.85549 1.92119 1.83210 1.89990 1.93391 1.94518 1.92803 2.14867 1.92702 2.20722 1.93748 1.93625 1.94565 1.87768 1.88169 1.88237 1.91794 1.98227 1.91018 1.88762 1.88293 1.88006 1.91267 1.96960 1.92819 1.88877 1.88332 1.87881 1.55753 -2.64370 -0.57927 -0.00555 3.11216 -2.60920 1.54122 -0.53496 1.42082 -0.71194 -2.78813 0.96704 -1.14986 3.03173 -3.05351 1.11277 -0.98883 -2.98577 1.19137 -0.91291 1.03081 -1.07523 3.10368 3.05223 0.96106 -1.08323 -1.10338 3.08863 1.04435 0.91836 -1.17282 3.06608 3.12895 0.99827 -1.02792 1.00209 -1.12858 3.12841 -1.02839 3.12412 1.09793 2.79470 -0.37177 -1.37209 1.74463 0.61845 -2.54801 -3.12274 1.14171 -1.01290 -0.95645 -2.97519 1.15339 1.08260 -0.93613 -3.09074 -1.05329 1.03355 3.13174 1.07775 -3.11860 -1.02041 3.10570 -1.09064 1.00754 0.00000 0.00004 -0.00004 0.00003 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00014 0.00006 0.00023 0.00018 0.00012 0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00013 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00001 -0.00003 -0.00003 0.00001 0.00019 -0.00049 -0.00025 -0.00023 0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00000 -0.00003 -0.00009 -0.00010 0.00012 0.00008 0.00003 0.00040 0.00000 -0.00007 -0.00012 -0.00011 -0.00011 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00033 0.00008 0.00006 0.00010 0.00013 -0.00004 0.00011 -0.00004 -0.00007 0.00004 0.00001 0.00004 -0.00001 -0.00004 -0.00004 -0.00012 -0.00009 -0.00004 0.00011 0.00000 0.00015 -0.00011 -0.00005 0.00001 0.00014 -0.00007 0.00008 0.00150 0.00149 0.00151 -0.00020 0.00012 -0.00163 -0.00175 -0.00157 -0.00062 -0.00074 -0.00056 0.00075 0.00075 0.00065 -0.00026 -0.00025 -0.00035 -0.00177 -0.00184 -0.00191 -0.00065 -0.00072 -0.00080 0.00042 0.00035 0.00043 0.00048 0.00040 0.00048 0.00046 0.00039 0.00047 0.00061 0.00058 0.00063 0.00059 0.00056 0.00062 0.00060 0.00057 0.00062 -0.00042 -0.00008 -0.00046 -0.00012 -0.00032 0.00001 -0.00116 -0.00112 -0.00122 -0.00098 -0.00094 -0.00105 -0.00124 -0.00120 -0.00130 0.00033 0.00035 0.00032 0.00034 0.00037 0.00034 0.00033 0.00035 0.00033 -0.00004 0.00007 0.00002 0.00010 0.00012 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00001 0.00010 0.00004 -0.00006 -0.00012 0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00000 -0.00006 0.00005 -0.00007 -0.00004 0.00006 0.00006 -0.00003 -0.00005 0.00009 -0.00003 0.00003 -0.00001 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0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00006 -0.00005 0.00006 0.00040 -0.00004 -0.00007 -0.00016 -0.00006 -0.00008 0.00005 -0.00005 0.00002 0.00000 0.00001 -0.00003 -0.00039 0.00013 -0.00001 0.00006 0.00018 0.00002 0.00008 -0.00009 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00013 -0.00012 -0.00003 0.00011 0.00003 0.00016 -0.00016 -0.00008 -0.00002 0.00014 -0.00004 0.00018 0.00234 0.00228 0.00237 -0.00021 0.00017 -0.00282 -0.00286 -0.00269 -0.00179 -0.00183 -0.00166 0.00100 0.00103 0.00094 0.00001 0.00004 -0.00005 -0.00169 -0.00171 -0.00186 -0.00058 -0.00059 -0.00075 0.00076 0.00068 0.00064 0.00074 0.00066 0.00062 0.00073 0.00065 0.00061 0.00034 0.00034 0.00039 0.00038 0.00038 0.00043 0.00038 0.00038 0.00043 -0.00060 -0.00020 -0.00055 -0.00015 -0.00047 -0.00008 -0.00191 -0.00187 -0.00206 -0.00181 -0.00177 -0.00196 -0.00203 -0.00198 -0.00218 0.00079 0.00080 0.00081 0.00076 0.00076 0.00077 0.00073 0.00074 0.00075 2.82164 2.64857 2.36771 2.79727 2.78964 2.79400 2.91524 2.91931 2.09383 2.09060 2.87197 2.09737 2.08867 2.91125 2.11061 2.08814 2.91743 2.09633 2.09677 2.07875 2.08525 2.09060 2.09042 2.08893 2.08685 2.11575 2.08859 2.08758 2.11488 2.08442 2.03468 1.98116 1.97376 1.95501 1.95878 1.91099 1.90598 1.91229 1.92005 1.85272 1.97524 1.91646 1.94914 1.87212 1.89710 1.84789 1.92152 1.96474 1.90003 1.90736 1.89416 1.87425 1.96411 1.91195 1.90702 1.91138 1.91074 1.85546 1.92080 1.83223 1.89990 1.93397 1.94537 1.92804 2.14875 1.92694 2.20723 1.93749 1.93629 1.94568 1.87766 1.88166 1.88234 1.91781 1.98214 1.91015 1.88773 1.88296 1.88021 1.91251 1.96953 1.92817 1.88890 1.88327 1.87899 1.55988 -2.64141 -0.57690 -0.00576 3.11233 -2.61202 1.53835 -0.53766 1.41903 -0.71378 -2.78979 0.96804 -1.14883 3.03267 -3.05351 1.11281 -0.98888 -2.98747 1.18966 -0.91477 1.03024 -1.07582 3.10293 3.05299 0.96174 -1.08259 -1.10264 3.08929 1.04496 0.91909 -1.17217 3.06669 3.12929 0.99861 -1.02753 1.00247 -1.12821 3.12884 -1.02801 3.12450 1.09836 2.79410 -0.37197 -1.37264 1.74447 0.61798 -2.54809 -3.12465 1.13984 -1.01496 -0.95826 -2.97695 1.15143 1.08058 -0.93812 -3.09292 -1.05249 1.03435 3.13254 1.07851 -3.11783 -1.01964 3.10643 -1.08990 1.00829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.009793 0.002516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386873e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 8 9 9 6 11 12 5 7 13 14 9 15 16 8 17 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4932 1.4015 1.253 1.4802 1.476 1.4784 1.5426 1.5448 1.108 1.1063 1.5198 1.1099 1.1053 1.5406 1.1168 1.105 1.5438 1.1093 1.1096 1.1 1.1035 1.1063 1.1062 1.1054 1.1043 1.1196 1.1052 1.1047 1.1192 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 6 6 11 5 5 5 7 7 13 4 4 4 9 9 15 3 3 3 8 8 17 4 4 4 10 10 19 1 1 1 6 6 21 1 1 2 7 7 7 23 23 24 3 3 3 26 26 27 3 3 3 29 29 30 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 12 12 7 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 6 21 22 21 22 22 2 5 5 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.5704 113.5396 113.1011 112.03 112.2281 109.494 109.2033 109.5664 110.0109 106.1532 113.1741 109.804 111.6808 107.2613 108.6983 105.8732 110.072 112.5736 108.8675 109.2931 108.5305 107.3912 112.5327 109.5499 109.2632 109.5136 109.477 106.3116 110.0762 104.9718 108.8564 110.8049 111.4508 110.4678 123.1097 110.4102 126.4641 111.0094 110.9392 111.4774 107.5834 107.8131 107.8516 109.8897 113.5755 109.4454 108.1529 107.884 107.7192 109.588 112.85 110.4771 108.2183 107.906 107.648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 6 21 22 2 5 8 17 18 8 17 18 26 27 28 26 27 28 29 30 31 29 30 31 9 15 16 9 15 16 9 15 16 10 19 20 10 19 20 10 19 20 1 2 1 2 1 2 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 89.24 -151.4727 -33.1896 -0.3181 178.3136 -149.4964 88.3052 -30.6512 81.407 -40.7914 -159.7478 55.4075 -65.8823 173.7053 -174.9535 63.7568 -56.6556 -171.0723 68.2604 -52.306 59.0613 -61.606 177.8277 174.8801 55.0645 -62.0644 -63.2188 176.9656 59.8367 52.6181 -67.1974 175.6736 179.2755 57.1967 -58.8956 57.4157 -64.6631 179.2446 -58.9223 178.9988 62.9065 160.1243 -21.3008 -78.6151 99.9598 35.4347 -145.9903 -178.92 65.4149 -58.0349 -54.8005 -170.4656 66.0846 62.0287 -53.6364 -177.0862 -60.349 59.2182 179.4352 61.7503 -178.6824 -58.4654 177.9434 -62.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,4,5,6,8,9,3,2,1/E:(2,3)/CRV:9.3,11.1/rA:31OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s6;s1s2s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261940 0.000000 3.717273 4.353121 0.000000 3.613082 2.949949 6.674193 0.000000 2.335800 2.458857 5.828065 1.532559 0.000000 2.436156 3.136731 1.497688 5.206002 4.396080 0.000000 4.818255 4.426901 8.095955 1.533973 2.531376 6.611800 0.000000 1.459596 2.722612 2.433110 4.866589 3.717015 1.534602 6.185891 0.000000 1.378439 1.208141 4.479221 2.501033 1.502540 3.109891 3.861542 2.438353 0.000000 6.095766 5.352643 9.080404 2.528168 3.889126 7.604616 1.526532 7.380785 5.028151 0.000000 4.786927 5.506353 1.492791 7.512695 6.792660 2.463660 8.889281 3.697049 5.567174 9.778879 0.000000 4.497708 4.452123 1.493387 7.123617 6.411668 2.462744 8.623368 3.191472 4.941069 9.505867 2.451846 0.000000 3.746313 3.130793 6.365410 1.107900 2.175923 4.892611 2.178817 4.880989 2.772908 2.759878 7.019983 6.866997 0.000000 4.019031 2.697915 6.820955 1.110446 2.174351 5.428478 2.182564 5.092721 2.698494 2.771778 7.753752 7.036858 1.765696 0.000000 2.851947 2.965710 6.468131 2.188498 1.112402 5.125783 2.753715 4.172968 2.133127 4.184870 7.557736 6.978033 3.104467 2.572158 0.000000 2.383285 3.291319 5.898105 2.191854 1.111818 4.467179 2.808204 3.833832 2.157926 4.218500 6.717223 6.714521 2.536947 3.106048 1.767981 0.000000 2.734004 2.581648 2.199128 4.727417 4.205322 1.112325 6.210029 2.180517 2.885027 7.041827 3.033333 2.594460 4.334755 4.796591 5.009733 4.478809 0.000000 2.608466 3.701361 2.159179 5.169554 4.404704 1.111008 6.460287 2.169239 3.395514 7.441346 2.523926 3.384551 4.720150 5.592241 5.247773 4.226560 1.778010 0.000000 4.867881 4.960478 8.193166 2.178246 2.762509 6.702987 1.107896 6.291015 4.180134 2.167780 8.883503 8.896356 2.548397 3.100921 3.057253 2.578917 6.441707 6.385966 0.000000 5.090273 4.702203 8.558378 2.177810 2.769481 7.109721 1.108010 6.465421 4.137550 2.167105 9.479862 9.032932 3.097090 2.543357 2.526646 3.151189 6.764696 7.061525 1.768422 0.000000 2.002053 3.742133 2.702618 5.612186 4.310082 2.211275 6.801188 1.105093 3.259288 8.093067 3.827903 3.685245 5.668484 5.956366 4.648095 4.207391 3.121253 2.553280 6.769687 7.023319 0.000000 2.097728 2.542482 2.778064 5.118981 4.020526 2.209872 6.477364 1.102218 2.630926 7.639515 4.223939 3.014829 5.269878 5.122791 4.291980 4.389276 2.535267 3.107900 6.743006 6.636722 1.816938 0.000000 6.218724 5.507427 8.908839 2.801936 4.220558 7.445432 2.184302 7.438031 5.215430 1.096183 9.457487 9.371797 2.578912 3.139978 4.757035 4.435828 6.840076 7.184600 2.536892 3.092396 8.175815 7.791108 0.000000 6.388553 5.268722 9.238032 2.796100 4.220721 7.806034 2.183736 7.579568 5.175173 1.096522 10.011730 9.493293 3.115321 2.584031 4.431964 4.787658 7.136885 7.783949 3.092701 2.538753 8.381118 7.692694 1.766181 0.000000 6.963939 6.364889 10.077342 3.487688 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5.972181 10.603753 2.711234 1.101771 7.961736 8.119423 7.962236 7.709813 3.670052 4.233580 9.954062 10.085978 4.322050 3.826850 10.470955 10.588209 11.645653 3.681009 3.173157 2.462801 0.000000 4.931107 4.487013 2.196779 7.063981 6.580140 2.825611 8.588200 3.815197 5.135661 9.313128 2.759692 1.099996 6.698693 6.897450 7.237433 6.953798 2.543382 3.656178 8.924680 9.077555 4.490263 3.660795 9.097904 9.239185 10.386435 3.791783 2.654440 3.059574 1.785667 0.000000 4.165856 3.914450 2.129580 6.764583 5.993142 2.673639 8.255713 2.890164 4.493883 9.185783 3.406762 1.102010 6.670023 6.581185 6.418565 6.420122 2.726327 3.750628 8.610972 8.547453 3.467764 2.352532 9.172642 9.105122 10.220270 4.233216 3.800471 3.682306 1.773478 1.781099 0.000000 2.2847825 0.2739784 0.2705594 -9.91770 -9.90732 -9.90586 -9.90497 -9.89143 -9.89016 -9.87636 -1.02167 -0.93944 -0.83086 -0.73450 -0.69683 -0.66588 -0.63405 -0.61003 -0.57277 -0.53122 -0.52123 -0.48934 -0.45048 -0.43362 -0.42567 -0.41323 -0.40692 -0.39899 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7.909845 7.004603 2.979687 2.856403 9.208785 9.843455 4.680576 4.734254 9.806044 10.398223 11.140703 1.800987 0.000000 5.805986 6.494309 2.118116 8.880272 7.959897 3.415979 10.288478 4.517354 6.622679 11.312258 1.105245 2.673381 8.544202 9.045130 8.554621 7.906944 3.973515 3.568461 10.309924 10.739161 4.560660 4.794820 11.093530 11.486410 12.303995 1.786260 1.796783 0.000000 5.428919 5.351671 2.121580 8.136570 7.378146 3.411596 9.650317 4.040013 5.878677 10.563630 2.694918 1.104716 7.912284 8.006075 7.885920 7.667679 3.712206 4.215902 9.932812 10.014069 4.363296 3.720775 10.441175 10.508528 11.617731 3.679293 3.149735 2.442893 0.000000 4.866786 4.395463 2.173288 6.966818 6.448945 2.845319 8.490582 3.791085 5.026133 9.257130 2.770917 1.119171 6.565583 6.867541 7.148119 6.737894 2.584962 3.703074 8.772568 9.004097 4.500971 3.555793 9.008654 9.224625 10.330975 3.797260 2.653789 3.084885 1.801669 0.000000 4.082745 3.660100 2.131489 6.535503 5.820249 2.679375 8.053050 2.843972 4.302540 8.966018 3.407620 1.103027 6.421901 6.320097 6.280195 6.262060 2.803813 3.742705 8.430668 8.358747 3.449306 2.218174 8.933925 8.855338 10.017299 4.236976 3.811331 3.678882 1.785036 1.793800 0.000000 2.4474607 0.2609264 0.2563357 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= 152 152 152 152 153 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5407 LenP2D= 17626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.23D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 151 152 152 152 152 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.485336851919 -558.594750152856 -0.109413300937 -558.690310715794 -0.095560562939 -558.026537162811 0.663773552983 -558.729345469859 -0.702808307048 -558.795669523472 -0.066324053613 -558.799639919922 -0.003970396451 -558.799808700753 -0.000168780831 -558.799827084169 -0.000018383415 -558.799842963513 -0.000015879344 -558.799842760680 0.000000202833 -558.799843097957 -0.000000337277 -558.799843124947 -0.000000026990 -558.799843140461 -0.000000015513 -558.799843141008 -0.000000000548 -558.799843141017 -0.000000000009 -558.799843141038 -0.000000000020 -558.799843141 17 5.564244617653e+02 -2.742856368775e+03 9.077586851009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09657824e-02 4.42936976e-01 -2.21874600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006188442 0.017747780 0.011236874 0.006941405 -0.062814922 -0.030479876 -0.002810684 -0.001147862 -0.021101250 -0.002986131 -0.004084500 0.001019014 -0.007739202 0.003481387 -0.000065727 0.007892501 0.001074298 0.007538842 -0.000120695 0.000794230 0.000249491 0.001395533 0.005576244 0.002462200 -0.008965259 0.051087433 0.028335636 -0.006314890 0.001113616 -0.001019063 0.004525175 0.001305931 0.015471339 0.003379273 0.004880585 0.015209003 -0.000115288 0.001543449 0.000140677 -0.000395826 0.001944545 0.001287809 -0.000059902 -0.001473638 -0.002624570 0.002444459 -0.005502283 -0.001130632 0.002487300 -0.001790988 -0.000100294 0.003910604 -0.001887039 0.003875415 0.000858551 0.000898954 -0.000155288 0.000673175 -0.001136385 0.000764732 0.006248478 -0.004260901 -0.005235515 0.002932477 -0.001966774 -0.000948498 0.003011411 0.002921576 -0.005100729 0.000317083 -0.006346689 -0.000165763 -0.006325216 0.002157512 0.000451642 -0.001146518 0.001665318 -0.000289258 -0.003872880 -0.003132482 -0.009438274 0.002075766 -0.000998892 -0.000400089 0.002245908 -0.000379038 -0.000201517 -0.003307356 -0.000329038 -0.009967246 -0.000990813 -0.000941431 0.000380915 0.062814922 0.010750835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -558.809533022574 -558.809698658395 -0.000165635821 -558.809698490858 0.000000167537 -558.809664595318 0.000033895540 -558.809664243889 0.000000351429 -558.809664722389 -0.000000478500 -558.809664730840 -0.000000008451 -558.809664751217 -0.000000020377 -558.809664751325 -0.000000000108 -558.809664751353 -0.000000000029 -558.809664751354 -0.000000000001 -558.809664751 11 5.559918617335e+02 -2.724106002207e+03 8.986387964351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799929 -18.756431 -13.992128 -10.023858 -9.945955 -9.921969 -9.911687 -9.909677 -9.908322 -9.892395 -9.892268 -9.880666 -1.000567 -0.924346 -0.836421 -0.729483 -0.694135 -0.666058 -0.635776 -0.608711 -0.573953 -0.527025 -0.518964 -0.491169 -0.447092 -0.432821 -0.427847 -0.415092 -0.407256 -0.397414 -0.388930 -0.376678 -0.371770 -0.357746 -0.343970 -0.339095 -0.333351 -0.324356 -0.323064 -0.314055 -0.304886 -0.293439 -0.290267 -0.284540 -0.279320 -0.251825 -0.224073 -0.161964 -0.041139 0.045452 0.081302 0.088551 0.094520 0.101711 0.108551 0.114311 0.120165 0.127694 0.134618 0.138929 0.151979 0.152650 0.155290 0.160168 0.170430 0.179148 0.179476 0.187183 0.189823 0.190512 0.194099 0.202877 0.204652 0.209635 0.223628 0.224932 0.240570 0.240769 0.254743 0.263460 0.271493 0.277673 0.278402 0.291171 0.303292 0.317583 0.318799 0.330007 0.338782 0.343254 0.352135 0.358477 0.378009 0.384510 0.394357 0.403434 0.412092 0.428334 0.438385 0.443136 0.468937 0.483240 0.500897 0.512278 0.547236 0.573095 0.649863 0.679323 0.686233 0.727172 0.742431 0.780881 0.822816 0.835280 0.853505 0.872469 0.887547 0.904828 0.908761 0.938201 0.948263 0.974536 0.978202 0.996299 1.013346 1.022572 1.028631 1.079685 1.084788 1.097898 1.099949 1.114347 1.117774 1.128930 1.138840 1.183893 1.198881 1.214820 1.217210 1.258558 1.320787 1.351840 1.447401 1.461519 1.679560 1.740345 22.397844 22.489233 22.532880 22.547826 22.592175 22.606481 22.628354 22.657950 22.669412 31.516911 41.515430 41.546509 29.115824 29.117106 22.050450 15.957346 15.958336 15.958085 15.958020 15.955857 15.957784 15.959408 15.957899 15.957713 2.485120 2.813014 1.760761 1.399006 1.526367 1.473334 1.420395 1.565397 1.515827 1.515124 1.279486 1.652247 1.263710 1.131897 1.216343 1.255106 1.489401 1.412143 1.133129 1.463164 1.168843 1.279687 1.067528 1.237702 1.264715 1.354888 1.176869 1.561768 1.274783 1.337171 1.443058 1.672941 1.075661 2.317505 2.412747 1.675264 2.263245 1.945599 1.214096 1.062999 1.362091 1.139269 1.397639 1.186649 1.032403 1.141110 1.243652 1.237563 1.449015 1.233789 1.139104 1.264590 1.478749 0.912311 1.086623 1.356189 1.280045 1.222420 1.385469 1.023746 1.107639 1.513504 1.228642 1.863640 1.611184 1.411953 1.470095 1.523412 1.471631 1.305320 1.568534 1.177112 1.265314 1.483252 1.270940 1.764320 1.471305 1.582026 1.753879 1.899065 2.017438 2.188848 2.061377 2.002416 2.041181 1.973758 2.422676 1.908286 2.556269 2.144924 2.144555 2.901065 2.239331 1.732670 2.197646 2.333370 2.297599 2.583929 2.441875 2.436292 2.753282 2.747468 2.782349 2.807786 2.874629 2.870709 2.948790 2.957345 2.895169 3.021950 3.014502 2.891774 2.723047 2.665114 2.553410 2.583556 2.589844 2.593869 2.639781 2.607081 2.607762 2.574039 2.669296 2.838657 2.682814 2.655126 2.653075 2.613219 2.787491 3.044198 3.036774 3.774784 5.050591 5.165311 57.406823 57.400760 57.412551 57.392081 57.396538 57.403886 57.386286 57.384350 57.372510 80.072318 105.849395 105.841570 5.559918617335D+02 PT1783.900S 2018-02-23T22:42:09.000+01:00 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 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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|30 H 1S|2S|31 H 1S|2S 1.13242 0.85927 0.95128 0.90109 0.98807 1.19677 1.22637 0.17684 0.39411 0.43716 1.13253 0.85916 0.97596 0.85470 1.29487 1.04730 1.03539 0.43546 0.24927 0.35875 1.15937 0.83101 0.82993 0.71950 0.92101 0.89538 1.19895 0.09881 0.03481 0.40762 1.17429 0.81429 0.72517 0.60848 0.85390 0.91596 0.88797 0.05397 0.16858 0.14248 1.17424 0.81417 0.72555 0.65161 0.85447 0.91951 0.91272 0.08859 0.19440 0.17195 1.17434 0.81422 0.73592 0.61592 0.81221 0.92366 0.89592 0.05611 0.17286 0.15028 1.17431 0.81430 0.72445 0.60712 0.85636 0.90174 0.89241 0.06207 0.16749 0.14134 1.17446 0.81408 0.75240 0.61048 0.68449 0.95243 0.93519 0.04367 0.18397 0.14752 1.17469 0.81392 0.80785 0.25852 0.87521 0.81569 0.72836 0.05175 0.08583 0.14498 1.17426 0.81437 0.72477 0.68573 0.89549 0.91110 0.89352 0.18758 0.21767 0.18735 1.17431 0.81435 0.73493 0.68396 0.87765 0.89391 0.89934 0.16746 0.18199 0.18823 1.17430 0.81435 0.73442 0.69001 0.94900 0.80378 0.92168 0.22390 0.09466 0.20755 0.51264 0.28654 0.51110 0.26840 0.50556 0.25710 0.50813 0.24965 0.51124 0.26843 0.51531 0.26542 0.51420 0.29219 0.51380 0.29375 0.51459 0.24741 0.51162 0.25788 0.51064 0.27843 0.51058 0.27615 0.51132 0.27245 0.51399 0.25868 0.50926 0.29991 0.51302 0.26340 0.51329 0.26317 0.50850 0.29692 0.51459 0.25513 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263364 -0.243385 -0.096388 -0.345106 -0.507218 -0.351457 -0.341593 -0.298695 0.243189 -0.691833 -0.616120 -0.613635 0.200821 0.220502 0.237338 0.242220 0.220325 0.219272 0.193617 0.192449 0.237996 0.230500 0.210933 0.213265 0.216222 0.227325 0.190830 0.223582 0.223545 0.194582 0.230281 0.00000 7.81487630e-02 5.54342791e-01 -1.39928865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1986 1.4090 -0.3557 1.4667 -66.6320 -77.2572 -75.1328 -1.3031 -4.3556 -1.8453 6.3754 -4.2499 -2.1255 -1.3031 -4.3556 -1.8453 6.3510 -9.7432 -8.1037 6.6854 -3.4796 -13.9110 -4.0144 -6.9209 -3.5027 1.0949 -5132.2552 -362.7975 -370.4576 25.5565 -93.1443 43.7589 -23.5159 7.3706 -24.9226 -907.1843 -957.9712 -129.8201 -8.5853 5.9301 13.9044 0 -558.8096648 2.662E-9 2.036E-5 4.7399202,-3.1596605,-1.5802598,-0.9687919,-3.2383006,-1.3719217 C01 [X(C9H19N1O2)] 0.0781488 0.5543428 -0.1399289 @ 0.000025050 0.000043070 -0.000022671 -0.000011117 0.000041114 0.000005593 -0.000004736 0.000015023 0.000057722 -0.000004288 0.000009845 0.000009021 -0.000025123 0.000019714 -0.000009715 -0.000022598 0.000014133 0.000024678 0.000002972 -0.000006722 -0.000009022 -0.000003393 0.000004637 0.000013236 0.000004286 -0.000093385 0.000007028 0.000003359 0.000003790 0.000010503 0.000054118 0.000043945 -0.000067086 -0.000000975 -0.000070675 -0.000042939 -0.000000125 0.000003065 0.000000434 0.000001093 -0.000000924 -0.000001249 0.000006630 -0.000005154 0.000003316 0.000007450 -0.000005705 0.000003716 -0.000005867 -0.000002531 -0.000005336 -0.000002012 -0.000000191 -0.000012743 -0.000001260 0.000001101 0.000004446 0.000000330 0.000000279 0.000004143 -0.000003577 -0.000018241 0.000001938 0.000006245 -0.000012779 -0.000010412 0.000000287 0.000001437 -0.000003408 -0.000003746 -0.000000440 0.000000347 -0.000005507 0.000005279 -0.000001102 -0.000003279 -0.000009558 0.000007741 -0.000007132 -0.000005743 0.000012775 -0.000003261 -0.000001023 0.000004773 -0.000003226 0.000007465 0.000003249 0.000001337 0.000013145 0.000002315 -0.000001932 0.000006028 0.000008708 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,4,5,6,8,9,3,2,1/E:(2,3)/CRV:9.3,11.1/rA:31OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s6;s1s2s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000256594 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:10,11,12,7,4,5,6,8,9,3,2,1/E:(2,3)/CRV:9.3,11.1/rA:31OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s6;s1s2s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24348.inp" -scrdir="/scratch/" chk=000256594-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 000256594 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000046 0.087369 0.031100 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.931119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.6657124695 158 364 158 48 48 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,4,5,6,8,9,3,2,1/E:(2,3)/CRV:9.3,11.1/rA:31OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s6;s1s2s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335126 0.000000 3.789195 4.420689 0.000000 3.752551 2.934156 6.873894 0.000000 2.399905 2.478530 5.925315 1.542643 0.000000 2.486423 3.392024 1.480166 5.533858 4.545839 0.000000 4.950904 4.440798 8.300197 1.544831 2.563065 6.908969 0.000000 1.493170 2.768672 2.475795 4.996158 3.791026 1.540599 6.321166 0.000000 1.401527 1.252998 4.538635 2.556284 1.519752 3.260928 3.924676 2.462919 0.000000 6.280396 5.370480 9.362916 2.568624 3.942514 8.018470 1.543839 7.561956 5.123585 0.000000 4.906760 5.688752 1.476026 7.909922 6.996853 2.472784 9.287529 3.748455 5.722552 10.318036 0.000000 4.466200 4.336795 1.478388 7.063969 6.332917 2.468536 8.576397 3.171389 4.846946 9.487929 2.449753 0.000000 3.970033 3.061686 6.645376 1.108013 2.179044 5.315049 2.181900 5.092008 2.833774 2.794200 7.546890 6.817319 0.000000 4.104347 2.694243 7.001016 1.106290 2.174007 5.788693 2.186330 5.161495 2.746642 2.812288 8.147736 6.973903 1.770201 0.000000 2.786522 3.039068 6.489682 2.184438 1.109887 5.180607 2.773184 4.147977 2.131318 4.224529 7.645064 6.899016 3.097854 2.558588 0.000000 2.482662 3.273925 5.985768 2.204817 1.105284 4.529796 2.855146 3.949890 2.146697 4.283224 6.887437 6.618376 2.540390 3.105625 1.767640 0.000000 2.690827 2.916497 2.169639 4.955799 4.239758 1.116827 6.383093 2.181218 2.992903 7.343311 3.008988 2.642734 4.572259 5.181375 5.044164 4.300927 0.000000 2.732584 4.132623 2.114169 5.813361 4.747465 1.104989 7.055206 2.162520 3.714002 8.221718 2.525923 3.384520 5.554314 6.254680 5.401276 4.467767 1.790537 0.000000 5.021367 4.960363 8.399908 2.182669 2.786150 6.950265 1.109333 6.458690 4.231906 2.181330 9.266175 8.847115 2.545508 3.100267 3.071226 2.626828 6.477682 6.920903 0.000000 5.143506 4.745158 8.694186 2.179130 2.795218 7.329907 1.109561 6.526935 4.183616 2.181027 9.772416 8.974464 3.095381 2.535254 2.544863 3.194427 6.928478 7.508225 1.775712 0.000000 2.070820 3.753322 2.784044 5.787017 4.431655 2.188009 6.994037 1.100030 3.289640 8.330957 3.907702 3.697868 5.980082 6.003249 4.597473 4.467004 3.098053 2.467247 7.054125 7.090362 0.000000 2.124193 2.422727 2.736557 5.070601 4.028001 2.198734 6.469192 1.103454 2.570005 7.616646 4.181765 2.900383 5.233380 4.994912 4.296234 4.459451 2.576582 3.093564 6.786404 6.614487 1.810134 0.000000 6.450450 5.490758 9.240840 2.838649 4.266504 7.911165 2.198178 7.667470 5.310113 1.106293 10.084164 9.354664 2.611324 3.181458 4.790695 4.490773 7.134257 8.077642 2.545283 3.107758 8.504968 7.771775 0.000000 6.539819 5.286232 9.501406 2.828662 4.266990 8.239946 2.197219 7.717521 5.263702 1.106201 10.544751 9.465538 3.143920 2.620616 4.466010 4.842719 7.538849 8.581365 3.107329 2.548589 8.528290 7.612612 1.785206 0.000000 7.140167 6.398121 10.356299 3.533271 4.760439 8.980586 2.203410 8.484008 6.059133 1.105403 11.293059 10.539315 3.815054 3.825661 4.900499 4.981718 8.346454 9.117946 2.530741 2.525637 9.190342 8.580798 1.787176 1.787540 0.000000 4.890297 6.086690 2.123031 8.065412 7.033670 2.699517 9.345313 3.873106 5.892363 10.463127 1.104319 3.403206 7.737037 8.429128 7.644191 6.768121 3.408663 2.306364 9.205275 9.807481 3.816914 4.538569 10.250017 10.788927 11.380531 0.000000 5.291736 5.819549 2.180414 7.872748 7.135816 2.842824 9.246193 4.314821 5.925372 10.154927 1.119643 2.798174 7.362520 8.132211 7.909845 7.004603 2.979687 2.856403 9.208786 9.843455 4.680576 4.734255 9.806044 10.398224 11.140703 1.800987 0.000000 5.805986 6.494309 2.118116 8.880272 7.959897 3.415979 10.288478 4.517354 6.622679 11.312257 1.105245 2.673380 8.544202 9.045129 8.554620 7.906944 3.973514 3.568461 10.309924 10.739160 4.560660 4.794820 11.093529 11.486410 12.303995 1.786260 1.796782 0.000000 5.428918 5.351671 2.121580 8.136569 7.378146 3.411595 9.650317 4.040013 5.878677 10.563629 2.694918 1.104715 7.912284 8.006075 7.885919 7.667678 3.712205 4.215902 9.932812 10.014068 4.363296 3.720776 10.441174 10.508528 11.617731 3.679293 3.149735 2.442892 0.000000 4.866785 4.395464 2.173288 6.966818 6.448945 2.845319 8.490582 3.791085 5.026133 9.257130 2.770917 1.119171 6.565584 6.867541 7.148118 6.737894 2.584962 3.703074 8.772568 9.004097 4.500971 3.555793 9.008654 9.224625 10.330975 3.797261 2.653790 3.084884 1.801668 0.000000 4.082744 3.660101 2.131490 6.535503 5.820249 2.679376 8.053050 2.843973 4.302541 8.966018 3.407620 1.103026 6.421901 6.320097 6.280195 6.262060 2.803813 3.742705 8.430668 8.358747 3.449307 2.218175 8.933925 8.855339 10.017299 4.236976 3.811331 3.678881 1.785036 1.793799 0.000000 C9H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:10,11,12,7,4,5,6,8,9,3,2,1/E:(2,3)/CRV:9.3,11.1/rA:31OO1NCCCCCC3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s6;s1s2s5;s7;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4474613 0.2609264 0.2563357 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= 6105 NPrTT= 30199 LenC2= 5407 LenP2D= 17626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.23D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 150 151 151 151 151 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -558.495555209453 -558.597186017496 -0.101630808043 -558.646845089409 -0.049659071913 -558.226614409671 0.420230679738 -558.775429201873 -0.548814792202 -558.807478997866 -0.032049795992 -558.809348986278 -0.001869988412 -558.809400802074 -0.000051815796 -558.809409824728 -0.000009022654 -558.809633258218 -0.000223433491 -558.809633361339 -0.000000103120 -558.809633390598 -0.000000029259 -558.809633415503 -0.000000024905 -558.809633428953 -0.000000013450 -558.809633429250 -0.000000000298 -558.809633429254 -0.000000000004 -558.809633429255 0.000000000000 -558.809633429 17 5.559920399021e+02 -2.724106331606e+03 8.986389458052e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914453. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.12D+02 4.73D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 8.25D+01 3.56D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 1.56D-01 4.34D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 5.33D-05 6.12D-04. 38 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 2.67D-09 6.27D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 1.35D-13 4.97D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 413 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.401 -0.853 100.888 0.526 -3.211 92.471 181.330 -2.037 182.926 0.658 -14.746 150.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087S 2018-02-23T22:46:53.000+01:00 -18.79993 -18.75643 -13.99210 -10.02386 -9.94595 -9.92195 -9.91168 -9.90968 -9.90832 -9.89240 -9.89227 -9.88067 -1.00057 -0.92435 -0.83641 -0.72949 -0.69413 -0.66606 -0.63577 -0.60871 -0.57395 -0.52702 -0.51896 -0.49117 -0.44709 -0.43282 -0.42785 -0.41509 -0.40725 -0.39741 -0.38893 -0.37668 -0.37177 -0.35775 -0.34397 -0.33910 -0.33335 -0.32435 -0.32306 -0.31405 -0.30489 -0.29344 -0.29027 -0.28454 -0.27932 -0.25183 -0.22407 -0.16195 -0.04114 0.04546 0.08130 0.08855 0.09452 0.10171 0.10856 0.11431 0.12017 0.12770 0.13464 0.13893 0.15198 0.15265 0.15529 0.16017 0.17043 0.17915 0.17948 0.18718 0.18982 0.19053 0.19410 0.20288 0.20466 0.20964 0.22365 0.22494 0.24057 0.24077 0.25475 0.26348 0.27149 0.27767 0.27840 0.29116 0.30331 0.31758 0.31882 0.33001 0.33880 0.34327 0.35214 0.35848 0.37802 0.38453 0.39435 0.40345 0.41211 0.42834 0.43839 0.44314 0.46894 0.48326 0.50090 0.51228 0.54726 0.57311 0.64989 0.67932 0.68623 0.72717 0.74242 0.78090 0.82283 0.83528 0.85351 0.87246 0.88755 0.90483 0.90876 0.93820 0.94826 0.97453 0.97819 0.99630 1.01334 1.02257 1.02863 1.07969 1.08479 1.09790 1.09994 1.11435 1.11778 1.12894 1.13884 1.18390 1.19888 1.21483 1.21723 1.25857 1.32079 1.35185 1.44742 1.46156 1.67957 1.74035 22.39784 22.48924 22.53287 22.54783 22.59218 22.60648 22.62837 22.65795 22.66941 31.51694 41.51543 41.54651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263388 -0.243395 -0.096384 -0.345104 -0.507231 -0.351275 -0.341578 -0.298610 0.243143 -0.691870 -0.616057 -0.613640 0.200818 0.220509 0.237359 0.242225 0.220262 0.219183 0.193612 0.192445 0.238001 0.230444 0.210947 0.213271 0.216236 0.227314 0.190804 0.223558 0.223555 0.194593 0.230252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.263388 -0.243395 -0.096384 0.076223 -0.027647 0.088170 0.044479 0.169835 0.243143 -0.051416 0.025619 0.034761 0.00000 6.99089466e-02 -2.70293070e-01 5.04850420e-01 1.45401385e+02 -8.53458559e-01 1.00888269e+02 5.26206060e-01 -3.21071939e+00 9.24705501e+01 -16.1726 -5.7273 -0.0007 -0.0007 0.0001 6.3019 20.7269 26.3430 41.0053 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5731 25.4671 40.7719 45.9406 78.8968 89.3668 117.0479 119.1832 187.1906 205.8221 229.4119 235.0773 257.1499 263.3388 310.8148 348.0802 369.7611 411.7844 439.4283 493.9706 576.9161 657.8210 727.8573 789.4304 793.2610 812.2885 843.1982 904.4135 921.1684 935.8120 1029.1140 1035.3351 1036.5266 1065.9546 1073.6653 1082.1753 1089.9253 1094.1233 1107.9974 1139.2352 1139.5153 1186.4255 1206.8928 1257.5345 1260.9021 1270.4382 1274.8378 1289.0402 1299.9825 1323.9509 1335.5100 1362.0755 1378.7328 1392.0793 1420.9982 1440.9321 1441.6949 1450.4191 1461.2777 1468.1368 1468.5761 1474.8866 1476.8372 1477.4232 1480.1372 1486.1133 1488.6199 1640.2575 2856.2102 2868.1075 2895.4597 2963.6498 2974.7860 2978.0203 2991.6008 3007.9088 3018.9171 3028.0678 3037.1329 3039.5998 3045.1815 3062.3025 3073.4463 3074.2342 3077.8258 3087.8496 3126.4505 2.9301 3.7293 4.5552 1.7492 2.8396 2.7693 2.3601 2.5013 1.7080 1.2606 1.1534 1.9031 2.0644 2.6776 4.0897 2.7386 3.0180 2.5497 2.5961 3.2611 3.4203 4.1359 1.1063 1.2568 1.4018 4.8181 3.2650 1.7902 1.2921 6.8629 2.4586 3.1878 1.5783 2.0265 2.0929 2.0995 1.3354 2.2599 1.9427 1.4976 2.7088 1.6695 1.4497 1.5176 1.4286 2.3382 1.2179 1.0682 1.2078 1.3260 1.5458 1.6773 1.3564 1.2195 1.1397 1.1266 1.1012 1.1042 1.0511 1.0565 1.0675 1.0519 1.0664 1.0419 1.0885 1.0543 1.0826 9.2119 1.0565 1.0573 1.0687 1.0591 1.0370 1.0643 1.0618 1.0986 1.0731 1.0733 1.0660 1.0967 1.0839 1.1002 1.1007 1.0995 1.1007 1.1007 1.1073 0.0004 0.0014 0.0045 0.0022 0.0104 0.0130 0.0191 0.0209 0.0353 0.0315 0.0358 0.0620 0.0804 0.1094 0.2328 0.1955 0.2431 0.2547 0.2954 0.4688 0.6707 1.0545 0.3453 0.4615 0.5197 1.8730 1.3677 0.8627 0.6460 3.5411 1.5341 2.0133 0.9991 1.3567 1.4215 1.4487 0.9347 1.5939 1.4052 1.1452 2.0724 1.3846 1.2441 1.4140 1.3382 2.2235 1.1662 1.0457 1.2026 1.3694 1.6244 1.8335 1.5191 1.3924 1.3560 1.3781 1.3485 1.3686 1.3224 1.3417 1.3564 1.3481 1.3704 1.3400 1.4051 1.3719 1.4135 14.6024 5.0780 5.1242 5.2790 5.4810 5.4068 5.5612 5.5989 5.8562 5.7621 5.7984 5.7935 5.9697 5.9220 6.0790 6.1261 6.1225 6.1435 6.1833 6.3773 0.1361 0.3935 2.1260 0.2551 0.9127 0.5683 0.2729 1.3792 1.7743 2.3463 0.0886 1.9332 1.1556 4.3925 9.7843 16.3117 8.9815 4.3830 3.3411 4.9676 4.1669 5.8639 13.5753 1.5138 6.0123 4.5599 8.9601 13.2773 5.6410 57.8936 18.7831 48.4338 21.5025 4.3850 56.8966 2.7399 10.8473 78.0752 4.3242 6.2790 211.0686 3.5557 4.6335 6.9310 41.8484 12.4624 12.9346 1.0429 0.8832 5.4135 30.8485 4.3558 12.1593 15.0021 2.3232 5.9267 17.7864 6.3752 15.7826 6.0516 1.1000 26.2890 4.0675 12.6603 18.0665 10.0012 20.2926 142.7275 85.2166 133.4423 96.7645 31.9540 34.2872 0.9872 42.9047 11.4013 45.0716 30.5634 41.6198 1.7650 19.4996 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