Gaussian 09 GINC-KIMIK2075 CBGUSER 000233408 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:11,10,9,12,13,8,6,4,7,5,3,2,1/E:(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32NC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s6;s5s7;s3;s5;s7;s1;s1;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11985.inp" -scrdir="/scratch/" chk=000233408.chk nprocshared=4 mem=3GB #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 000233408 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 12 13 3 4 6 5 9 14 15 8 10 7 16 8 11 17 18 19 20 21 22 23 30 31 32 24 25 26 27 28 29 1.5039 1.4924 1.4952 1.4079 1.5139 1.4036 1.4145 1.4956 1.1153 1.1131 1.3996 1.4974 1.3982 1.087 1.4023 1.4958 1.0872 1.1043 1.0957 1.0973 1.0992 1.0995 1.0971 1.0989 1.0969 1.0991 1.1008 1.1044 1.0989 1.102 1.0995 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 12 3 3 4 2 2 5 1 1 1 2 2 14 3 3 8 2 2 7 6 6 8 5 5 7 3 3 3 18 18 19 5 5 5 21 21 22 7 7 7 30 30 31 1 1 1 24 24 25 1 1 1 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 4 6 6 5 9 9 2 14 15 14 15 15 8 10 10 7 16 16 8 11 11 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 30 31 32 31 32 32 24 25 26 25 26 26 27 28 29 28 29 29 111.4126 109.5574 110.1818 121.8925 120.3761 117.7107 118.8577 120.428 120.7129 111.5819 107.2097 112.6099 109.1379 110.0514 106.0054 120.2231 121.0375 118.739 120.5636 119.6703 119.766 119.321 120.8551 119.8236 120.6488 119.8136 119.5375 111.1963 113.0148 111.023 106.017 107.5833 107.7139 111.1294 111.1232 112.6319 107.5215 107.1039 107.0669 111.1904 112.7469 111.0654 107.144 107.2796 107.137 109.059 108.6691 115.03 107.0787 108.5981 108.1208 108.7218 115.086 109.1554 108.1675 106.967 108.4442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 9 9 2 2 2 5 5 5 3 3 10 10 3 3 3 8 8 8 2 2 16 16 6 6 11 11 6 6 6 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 2 14 15 2 14 15 24 25 26 24 25 26 27 28 29 27 28 29 5 9 5 9 1 14 15 1 14 15 7 16 7 16 8 10 8 10 18 19 20 18 19 20 7 17 7 17 21 22 23 21 22 23 8 11 8 11 5 17 5 17 30 31 32 30 31 32 -58.1386 -177.5847 66.2045 179.6816 60.2355 -55.9753 178.4616 62.0572 -59.2814 -59.7198 -176.1242 62.5372 -176.5883 61.9345 -60.2347 60.4995 -60.9777 176.853 -177.1671 2.3961 1.1381 -179.2987 -72.3509 45.9471 161.8819 109.3006 -132.4014 -16.4666 -0.5281 179.4176 177.8466 -2.2077 -0.9891 178.7799 179.449 -0.782 37.6723 156.7677 -82.0739 -142.7727 -23.6772 97.4811 0.2274 -179.8007 -179.5468 0.425 -57.9161 61.7744 -178.0968 121.8563 -118.4532 1.6756 -0.2486 179.9567 179.8057 0.011 0.3975 -179.5744 -179.8057 0.2224 -122.1793 -1.8242 118.433 58.0271 178.3822 -61.3606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6433 LenP2D= 21649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00437 0.00457 0.00495 0.00639 0.00795 0.00808 0.01462 0.01518 0.01535 0.01559 0.01733 0.01990 0.02061 0.02082 0.02088 0.02225 0.05420 0.06323 0.06835 0.06919 0.06987 0.07066 0.07156 0.07171 0.07178 0.07209 0.07270 0.07303 0.09674 0.13466 0.14566 0.15302 0.15971 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16032 0.16071 0.16119 0.16225 0.16611 0.18265 0.18801 0.22793 0.23474 0.23564 0.24424 0.24963 0.25022 0.25163 0.25967 0.28033 0.31227 0.32184 0.32418 0.32585 0.32705 0.33053 0.33229 0.33278 0.33479 0.33513 0.33623 0.33673 0.33735 0.33772 0.33774 0.33785 0.33855 0.33992 0.34015 0.34121 0.34240 0.34655 0.34847 0.35157 0.35618 0.41245 0.42016 0.44603 0.45458 0.45520 0.48868 RFO step: Lambda=-3.19357721D-09. 1 2 0.00022365 0.00000004 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.81523 2.79075 2.79051 2.69463 2.88383 2.67836 2.70054 2.87426 2.09432 2.11827 2.67448 2.87362 2.67097 2.07529 2.67612 2.87179 2.07557 2.08303 2.08663 2.09646 2.09085 2.09289 2.08537 2.09068 2.08597 2.09172 2.08780 2.08342 2.11796 2.08766 2.11762 2.08889 1.97164 1.94584 1.95614 2.12281 2.09259 2.06737 2.07343 2.10713 2.10240 1.98978 1.86199 1.93556 1.91645 1.89520 1.86044 2.09101 2.10942 2.08273 2.12795 2.07257 2.08266 2.05261 2.11904 2.11151 2.12877 2.07461 2.07981 1.92603 1.94799 1.93975 1.88468 1.89902 1.86414 1.95016 1.94957 1.93743 1.86205 1.88213 1.87870 1.94553 1.94454 1.94366 1.88058 1.86788 1.87804 1.91039 1.91644 1.97154 1.89170 1.88673 1.88519 1.91383 1.97802 1.91647 1.88254 1.88720 1.88334 -1.06712 3.09763 1.07834 2.99478 0.87635 -1.14294 3.05912 0.98450 -1.12094 -1.00823 -3.08284 1.09491 -3.07002 1.10863 -0.99880 0.98351 -1.12102 3.05473 -3.10832 0.01076 0.00149 3.12056 -1.18501 0.90294 2.93086 1.98793 -2.20731 -0.17938 0.00189 -3.13984 3.11270 -0.02903 -0.00332 3.13215 -3.12246 0.01301 0.46629 2.56205 -1.64210 -2.69819 -0.60243 1.47660 0.00190 3.14117 -3.13366 0.00560 -0.97545 1.10903 -3.07719 2.16005 -2.03865 0.05831 -0.00331 -3.13665 3.13842 0.00508 0.00140 -3.13786 3.13478 -0.00448 -2.17327 -0.07180 2.02517 0.97685 3.07832 -1.10789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00005 -0.00005 -0.00058 -0.00056 -0.00058 -0.00055 -0.00053 -0.00054 2.81524 2.79074 2.79050 2.69462 2.88382 2.67836 2.70054 2.87428 2.09433 2.11825 2.67449 2.87364 2.67098 2.07529 2.67610 2.87179 2.07556 2.08304 2.08662 2.09645 2.09084 2.09288 2.08536 2.09068 2.08597 2.09172 2.08780 2.08343 2.11796 2.08766 2.11762 2.08889 1.97160 1.94584 1.95615 2.12280 2.09259 2.06737 2.07343 2.10708 2.10245 1.98978 1.86196 1.93555 1.91645 1.89522 1.86045 2.09102 2.10944 2.08271 2.12796 2.07258 2.08265 2.05261 2.11903 2.11152 2.12876 2.07460 2.07982 1.92600 1.94801 1.93972 1.88470 1.89902 1.86416 1.95017 1.94956 1.93743 1.86206 1.88213 1.87869 1.94554 1.94454 1.94366 1.88058 1.86787 1.87803 1.91039 1.91645 1.97155 1.89169 1.88673 1.88520 1.91384 1.97803 1.91648 1.88253 1.88719 1.88333 -1.06698 3.09779 1.07851 2.99495 0.87653 -1.14275 3.05911 0.98450 -1.12094 -1.00827 -3.08288 1.09487 -3.07008 1.10858 -0.99886 0.98350 -1.12102 3.05472 -3.10836 0.01069 0.00147 3.12052 -1.18487 0.90305 2.93100 1.98805 -2.20722 -0.17927 0.00188 -3.13987 3.11271 -0.02904 -0.00329 3.13215 -3.12241 0.01303 0.46633 2.56210 -1.64203 -2.69818 -0.60240 1.47665 0.00189 3.14115 -3.13365 0.00561 -0.97531 1.10918 -3.07705 2.16016 -2.03853 0.05842 -0.00328 -3.13658 3.13847 0.00516 0.00138 -3.13787 3.13473 -0.00453 -2.17385 -0.07236 2.02459 0.97630 3.07779 -1.10844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000967 0.000224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011120e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 12 13 3 4 6 5 9 14 15 8 10 7 16 8 11 17 18 19 20 21 22 23 30 31 32 24 25 26 27 28 29 1.4898 1.4768 1.4767 1.4259 1.5261 1.4173 1.4291 1.521 1.1083 1.1209 1.4153 1.5207 1.4134 1.0982 1.4161 1.5197 1.0983 1.1023 1.1042 1.1094 1.1064 1.1075 1.1035 1.1063 1.1038 1.1069 1.1048 1.1025 1.1208 1.1047 1.1206 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 12 3 3 4 2 2 5 1 1 1 2 2 14 3 3 8 2 2 7 6 6 8 5 5 7 3 3 3 18 18 19 5 5 5 21 21 22 7 7 7 30 30 31 1 1 1 24 24 25 1 1 1 27 27 28 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 13 4 6 6 5 9 9 2 14 15 14 15 15 8 10 10 7 16 16 8 11 11 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 30 31 32 31 32 32 24 25 26 25 26 26 27 28 29 28 29 29 112.9667 111.4887 112.0785 121.6278 119.8965 118.4514 118.7989 120.7297 120.4587 114.0061 106.6839 110.8995 109.8045 108.5869 106.5955 119.8062 120.861 119.3319 121.9228 118.7498 119.3274 117.6057 121.4122 120.9805 121.9695 118.8661 119.1642 110.3533 111.6116 111.1394 107.9842 108.8059 106.8072 111.736 111.7022 111.0063 106.6878 107.8383 107.6414 111.4704 111.4137 111.3636 107.7491 107.0214 107.6038 109.4573 109.8042 112.9608 108.3864 108.1015 108.0137 109.6542 113.332 109.8058 107.8616 108.1287 107.9072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 4 4 6 6 3 3 3 6 6 6 3 3 4 4 2 2 9 9 2 2 2 5 5 5 3 3 10 10 3 3 3 8 8 8 2 2 16 16 6 6 11 11 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 3 3 3 3 4 4 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 2 14 15 2 14 15 24 25 26 24 25 26 27 28 29 27 28 29 5 9 5 9 1 14 15 1 14 15 7 16 7 16 8 10 8 10 18 19 20 18 19 20 7 17 7 17 21 22 23 21 22 23 8 11 8 11 5 17 5 17 30 31 32 30 31 -61.1417 177.4811 61.7844 171.5884 50.2112 -65.4855 175.2744 56.4076 -64.225 -57.7671 -176.634 62.7335 -175.8995 63.52 -57.2272 56.3507 -64.2298 175.023 -178.0934 0.6164 0.0852 178.795 -67.8961 51.7347 167.9261 113.8998 -126.4693 -10.278 0.1083 -179.8994 178.3443 -1.6634 -0.1904 179.4588 -178.9039 0.7454 26.7166 146.7947 -94.0856 -154.595 -34.5169 84.6028 0.109 179.9755 -179.5457 0.3209 -55.8891 63.5429 -176.3098 123.7618 -116.8062 3.3411 -0.1894 -179.7166 179.8184 0.2911 0.0801 -179.7861 179.6095 -0.2567 -124.5194 -4.1139 116.0337 55.9692 176.3747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,10,9,12,13,8,6,4,7,5,3,2,1/E:(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32NC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s6;s5s7;s3;s5;s7;s1;s1;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.495679 0.000000 3.204979 1.407856 0.000000 1.503862 1.513910 2.554623 0.000000 4.500567 2.430035 1.414487 3.836929 0.000000 3.470658 1.403590 2.439385 2.497637 2.800542 0.000000 4.685149 2.433298 2.826533 3.796720 2.434421 1.398216 0.000000 5.097344 2.798677 2.439841 4.311008 1.399627 2.416967 1.402286 0.000000 3.241458 2.520284 1.495641 2.965661 2.529567 3.810337 4.322149 3.812760 0.000000 5.602263 3.813672 2.535201 5.088954 1.497429 4.297540 3.792276 2.493330 2.950492 0.000000 5.886791 3.808178 4.322238 5.012263 3.799540 2.517439 1.495753 2.507980 5.817842 4.998862 0.000000 1.492435 2.938773 3.753535 2.475430 4.766093 3.419746 4.498564 5.069435 4.150696 5.942359 5.477127 0.000000 1.495155 3.807027 4.558527 2.449993 5.913793 4.715502 6.025443 6.525754 4.355488 6.973135 7.147158 2.450007 0.000000 2.120849 2.154746 2.769398 1.115302 4.112582 3.291239 4.478715 4.796752 2.751918 5.180502 5.758285 3.417836 2.660617 0.000000 2.188066 2.164806 3.444421 1.113078 4.577121 2.576594 3.964073 4.775143 4.033590 5.933923 4.930472 2.822773 2.708645 1.779727 0.000000 3.614929 2.159195 3.420964 2.675440 3.887543 1.087004 2.155386 3.403070 4.677912 5.384515 2.726336 3.410287 4.636205 3.561062 2.301735 0.000000 6.155897 3.885875 3.423965 5.397968 2.157332 3.401056 2.156766 1.087208 4.684948 2.685733 2.705129 6.047690 7.598370 5.861876 5.835864 4.299705 0.000000 2.475749 2.712280 2.156571 2.668780 3.373928 4.077675 4.828574 4.539314 1.104310 3.912632 6.298353 3.490395 3.466836 2.512213 3.778044 4.782406 5.476320 0.000000 4.092769 3.419778 2.172337 4.007877 2.693208 4.588048 4.856442 4.074744 1.095737 2.555489 6.324789 4.839509 5.212385 3.837664 5.086358 5.533376 4.769548 1.757239 0.000000 3.752743 2.991943 2.149047 3.217855 3.110186 4.272461 4.829413 4.351313 1.097264 3.426117 6.301070 4.885222 4.628131 2.631533 4.186362 5.078859 5.199447 1.776398 1.770953 0.000000 5.899259 4.162207 2.842519 5.279226 2.153383 4.808199 4.447710 3.236185 2.897029 1.099157 5.690577 6.480315 7.152953 5.136805 6.139349 5.874989 3.469276 3.962788 2.491593 3.024865 0.000000 5.556517 4.189960 2.867922 5.336895 2.153565 4.817587 4.436562 3.216349 2.938101 1.099499 5.668220 5.830125 6.913718 5.461733 6.282234 5.885649 3.433034 3.718442 2.228025 3.609064 1.773338 0.000000 6.544714 4.599876 3.458931 5.979921 2.170317 4.810402 4.002667 2.601643 4.038882 1.097101 4.954243 6.746799 7.953947 6.138284 6.738623 5.875765 2.325706 4.990240 3.631074 4.478093 1.766661 1.766515 0.000000 2.124140 3.930992 4.543702 3.423352 5.530302 4.472488 5.460285 5.920805 4.708010 6.559037 6.416239 1.100773 2.680582 4.230882 3.819756 4.483999 6.850439 3.894538 5.247944 5.496715 7.118072 6.277402 7.376145 0.000000 2.121858 2.568374 3.197577 2.723603 3.970664 2.901637 3.729404 4.188659 3.830716 5.131035 4.726347 1.104402 3.401777 3.708706 3.208559 3.128203 5.103560 3.390923 4.392428 4.705613 5.796739 5.010889 5.849811 1.773546 0.000000 2.196035 3.332755 4.414213 2.794516 5.355044 3.443958 4.579793 5.416864 5.008543 6.658572 5.318981 1.098857 2.790810 3.815267 2.695790 3.090139 6.377241 4.432315 5.779220 5.653813 7.213864 6.664305 7.390899 1.786262 1.783841 0.000000 2.123104 4.610335 5.218720 3.403444 6.534617 5.522438 6.767400 7.197902 4.878313 7.492890 7.884975 2.683095 1.101989 3.645183 3.739362 5.473542 8.241758 3.862139 5.580466 5.260130 7.723132 7.280777 8.481563 2.440540 3.667233 3.128468 0.000000 2.199591 4.196650 5.188489 2.783298 6.498030 4.847071 6.219120 6.925203 5.205883 7.685084 7.175259 2.780623 1.099453 3.103142 2.579688 4.519635 7.998703 4.419499 6.132340 5.426133 7.891208 7.722601 8.614955 3.104062 3.805143 2.674426 1.782895 0.000000 2.128084 4.087894 4.671087 2.682511 6.080748 5.156225 6.451662 6.834579 4.214395 7.028610 7.659895 3.402631 1.101230 2.411984 3.027356 5.172353 7.911800 3.360482 5.086631 4.242706 7.038196 7.004462 8.058924 3.669996 4.228093 3.808535 1.770696 1.785391 0.000000 6.384050 4.459100 4.824239 5.710870 4.141164 3.257782 2.152493 2.814224 6.291915 5.180819 1.098928 5.778778 7.704105 6.525902 5.716292 3.509749 2.738389 6.746891 6.660318 6.904136 6.014994 5.723582 4.999398 6.601916 4.910456 5.658813 8.333200 7.779447 8.298942 0.000000 5.852307 4.044791 4.858093 4.988589 4.603078 2.643973 2.170110 3.437163 6.328671 5.917070 1.096938 5.352334 6.971356 5.807810 4.678192 2.391270 3.776757 6.672529 6.957938 6.785560 6.572635 6.548628 5.974200 6.307226 4.757849 4.978501 7.726115 6.835493 7.549280 1.766801 0.000000 6.698076 4.442382 4.827420 5.668386 4.156273 3.235176 2.151088 2.834568 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4.396515 3.857112 0.000000 5.643893 3.861920 2.565940 5.143287 1.520655 4.341163 3.854084 2.534544 2.980166 0.000000 6.029846 3.870544 4.395340 5.084123 3.867377 2.558549 1.519685 2.555474 5.916120 5.086629 0.000000 1.476800 3.030127 3.816866 2.473302 4.876358 3.610893 4.719349 5.234083 4.162298 6.036900 5.752718 0.000000 1.476676 3.827761 4.518611 2.451866 5.904874 4.825627 6.143246 6.570921 4.245252 6.937148 7.323642 2.449673 0.000000 2.096573 2.168676 2.830578 1.108265 4.179251 3.290078 4.511432 4.835971 2.853334 5.281167 5.794014 3.397705 2.581689 0.000000 2.160392 2.162370 3.471115 1.120938 4.611284 2.573432 3.982307 4.791170 4.089830 5.994875 4.958509 2.771206 2.774552 1.787284 0.000000 3.711691 2.170751 3.448396 2.699506 3.919056 1.098199 2.173554 3.419618 4.730838 5.439350 2.764295 3.620086 4.792454 3.529563 2.273191 0.000000 6.234527 3.917874 3.449911 5.442661 2.170305 3.418213 2.174340 1.098343 4.729642 2.714929 2.755166 6.229747 7.654099 5.912120 5.865091 4.331062 0.000000 2.414938 2.690762 2.166730 2.583022 3.434532 4.089289 4.896004 4.603254 1.102293 4.004279 6.391710 3.483036 3.259890 2.437431 3.700025 4.781176 5.557126 0.000000 3.988716 3.423147 2.183991 3.992199 2.742445 4.604144 4.916477 4.128479 1.104200 2.640645 6.411123 4.713715 5.003592 3.928747 5.086824 5.546619 4.833207 1.784911 0.000000 3.915447 3.126469 2.182029 3.440393 3.057289 4.380191 4.896367 4.330357 1.109398 3.295530 6.386692 5.033625 4.700443 2.943765 4.451059 5.219385 5.146944 1.798398 1.777200 0.000000 5.913298 4.216419 2.870721 5.335978 2.186948 4.866223 4.529830 3.297251 2.893634 1.106430 5.800297 6.543470 7.070469 5.241006 6.226905 5.943293 3.524201 3.986523 2.591576 2.833684 0.000000 5.616535 4.254184 2.920922 5.408076 2.187349 4.872191 4.502858 3.257147 3.006542 1.107507 5.757059 5.913913 6.891435 5.599340 6.346304 5.950985 3.455185 3.894360 2.312246 3.526370 1.776094 0.000000 6.592913 4.632269 3.479535 6.022475 2.175604 4.830579 4.033542 2.618292 4.070419 1.103528 5.010779 6.864541 7.932553 6.217792 6.780729 5.908180 2.329189 5.088961 3.727727 4.337201 1.786060 1.784691 0.000000 2.118618 4.001252 4.566098 3.420636 5.600547 4.655766 5.675295 6.064162 4.660456 6.598369 6.706553 1.104818 2.682619 4.206550 3.790304 4.705291 7.012564 3.865793 5.034291 5.578689 7.111509 6.301801 7.449866 0.000000 2.121253 2.647834 3.297515 2.701080 4.117511 3.045236 3.925650 4.364407 3.912226 5.281411 4.954772 1.102500 3.401218 3.710075 3.095882 3.249007 5.296849 3.491338 4.347295 4.882229 5.924247 5.155952 6.017722 1.790123 0.000000 2.174499 3.492440 4.551494 2.818153 5.557737 3.736645 4.910735 5.688169 5.074594 6.845920 5.715862 1.120778 2.782060 3.788587 2.650151 3.409798 6.674358 4.431526 5.721562 5.864509 7.371860 6.827864 7.607053 1.801727 1.798858 0.000000 2.120943 4.636257 5.174882 3.407637 6.521578 5.645401 6.900504 7.249981 4.751100 7.440672 8.086221 2.674586 1.104740 3.590525 3.788298 5.647875 8.303962 3.684868 5.323685 5.299550 7.612768 7.237526 8.452064 2.430811 3.671840 3.099321 0.000000 2.178777 4.252138 5.195983 2.791161 6.545236 5.002803 6.389746 7.028290 5.142446 7.710062 7.408661 2.799234 1.120597 2.998162 2.646825 4.720592 8.118531 4.239345 5.978569 5.546769 7.873948 7.755266 8.654856 3.136573 3.811941 2.666488 1.798778 0.000000 2.123352 4.064619 4.580099 2.680994 6.008356 5.204739 6.498849 6.808357 4.056373 6.927967 7.758656 3.403019 1.105392 2.326957 3.122388 5.268112 7.890185 3.086970 4.862978 4.266037 6.886274 6.933556 7.965229 3.670755 4.227486 3.806276 1.789492 1.799825 0.000000 6.565404 4.540124 4.910664 5.804871 4.211228 3.317398 2.182707 2.859452 6.408996 5.264134 1.106342 6.097812 7.921729 6.591916 5.753963 3.574250 2.772922 6.896809 6.750162 6.988446 6.116226 5.809219 5.049969 6.946337 5.184429 6.098387 8.582492 8.055523 8.436779 0.000000 5.972297 4.082001 4.909650 5.034779 4.655071 2.666548 2.180099 3.471566 6.405807 5.992933 1.103849 5.603860 7.151924 5.808310 4.676274 2.410026 3.824252 6.726742 7.010455 6.888352 6.673105 6.622104 6.024422 6.585672 4.932847 5.354479 7.933325 7.073805 7.658191 1.785234 0.000000 6.823100 4.501199 4.904292 5.731757 4.240402 3.268409 2.181785 2.907112 6.394460 5.313164 1.106888 6.701642 8.079506 6.293915 5.596462 3.495814 2.863883 6.980970 6.898087 6.706745 5.907165 6.127312 5.099533 7.687060 5.940946 6.676961 8.907502 8.158700 8.406797 1.779367 1.784021 0.000000 1.1106496 0.5305186 0.3958505 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6786 NPrTT= 33741 LenC2= 6417 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.388850990045 -522.499084626875 -0.110233636830 -522.681970147533 -0.182885520658 -522.680851881057 0.001118266476 -522.683415055845 -0.002563174789 -522.683487908113 -0.000072852267 -522.683505995406 -0.000018087294 -522.683500291226 0.000005704181 -522.683500474995 -0.000000183770 -522.683500496905 -0.000000021910 -522.683500554484 -0.000000057579 -522.683500561430 -0.000000006946 -522.683500561579 -0.000000000149 -522.683500561603 -0.000000000023 -522.683500561603 0.000000000000 -522.683500562 15 5.203233891931e+02 -2.824057763198e+03 9.756721150385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43468188e-01 -1.81442878e-01 -7.36595863e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009575548 -0.013467915 -0.007435649 -0.009009029 -0.006015403 -0.007015585 0.001005991 0.000374639 0.002501435 -0.001638419 0.013586168 0.002441769 0.004732021 0.001135351 0.001868190 0.001659516 0.002428899 -0.000489269 0.003293816 -0.008492631 0.000306765 -0.002634077 -0.001138973 -0.001226928 -0.010885436 0.008198676 0.005180915 0.003756132 0.008181098 0.002197175 0.004912675 -0.009113984 -0.000340109 0.007628451 0.015706874 0.005672058 0.006690770 0.014295669 0.008972265 -0.001722570 -0.002414770 0.003326920 -0.001271060 -0.004200439 0.001514779 -0.003404581 -0.005259874 -0.002120603 0.006540775 -0.000220881 0.001475388 -0.000764061 -0.002645792 -0.002141082 0.004482433 0.002925324 0.000887983 -0.000373314 0.004761758 -0.006260111 -0.000373556 0.004921608 -0.001997659 -0.001126118 0.004035580 0.003538791 0.003521802 -0.003068215 0.000274313 -0.003024740 0.000617925 0.001111098 -0.000888261 -0.001295919 -0.000596145 -0.003245224 -0.009374800 -0.006160802 -0.001535497 -0.000529513 0.001798852 -0.000760897 -0.010301271 -0.004456256 0.000242786 0.001346253 -0.002817572 0.003060715 -0.001610067 0.003991968 -0.003794463 -0.002604478 -0.001296113 0.004498969 -0.000760897 -0.002706783 0.015706874 0.005186221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -522.689085231182 -522.689127937662 -0.000042706479 -522.689283297400 -0.000155359738 -522.689283238575 0.000000058825 -522.689283600476 -0.000000361901 -522.689283623509 -0.000000023033 -522.689283649300 -0.000000025792 -522.689283649735 -0.000000000434 -522.689283649777 -0.000000000043 -522.689283649792 -0.000000000015 -522.689283650 10 5.198430712708e+02 -2.807222041980e+03 9.675156815513e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288928. IVT= 105302 IEndB= 105302 NGot= 402653184 MDV= 301777577 LenX= 301777577 LenY= 301748912 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.985818 -9.915428 -9.907252 -9.901157 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.15942 0.83093 0.83445 0.72531 0.91735 1.14628 0.93931 0.10157 0.31919 0.11284 1.17439 0.81387 0.75307 0.40367 0.88696 0.91376 0.78302 -0.12134 -0.18839 0.18065 1.17440 0.81381 0.74994 0.46748 0.89981 0.89474 0.78026 -0.07556 -0.02029 0.18399 1.17433 0.81408 0.72680 0.71082 0.85551 0.94003 0.84061 0.07865 0.28521 0.12478 1.17441 0.81391 0.75475 0.39644 0.90453 0.89911 0.77193 -0.19886 -0.08148 0.19215 1.17438 0.81394 0.74923 0.56616 0.91196 0.91831 0.78757 0.22418 0.25789 0.27352 1.17441 0.81402 0.75633 0.37629 0.90792 0.89684 0.77279 -0.19349 -0.16004 0.16984 1.17437 0.81395 0.74735 0.58605 0.91886 0.91042 0.79000 0.24989 0.15194 0.25712 1.17417 0.81427 0.71927 0.74637 0.94358 0.88267 0.91228 0.24518 0.18668 0.23552 1.17420 0.81429 0.72223 0.73618 0.91164 0.90068 0.91665 0.23949 0.19655 0.22602 1.17420 0.81431 0.72317 0.73070 0.92129 0.88521 0.92309 0.23304 0.18469 0.23223 1.17429 0.81434 0.73312 0.69231 0.95683 0.86319 0.85592 0.23327 0.15439 0.14236 1.17430 0.81433 0.73489 0.68008 0.81051 0.93188 0.93024 0.10632 0.21712 0.21378 0.51470 0.26769 0.51276 0.28718 0.51748 0.24389 0.51731 0.25087 0.50456 0.20622 0.51194 0.26469 0.50787 0.26537 0.50893 0.26258 0.50841 0.26281 0.51272 0.26029 0.51360 0.26821 0.51222 0.23436 0.50845 0.30962 0.51320 0.26252 0.50867 0.30338 0.51369 0.26292 0.50869 0.26544 0.51186 0.26506 0.50819 0.26379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.086633 0.400359 0.131416 -0.550818 0.373102 -0.677153 0.485115 -0.599936 -0.859974 -0.837920 -0.821922 -0.620011 -0.613446 0.217607 0.200064 0.238635 0.231818 0.289211 0.223366 0.226753 0.228490 0.228781 0.226992 0.218192 0.253412 0.181926 0.224282 0.187944 0.223383 0.225872 0.223076 0.228019 0.00000 -1.54783299e-01 -1.21389355e-01 -5.66568080e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3934 -0.3085 -0.1440 0.5203 -73.2089 -76.8264 -82.0314 0.7887 1.9383 0.0117 4.1467 0.5292 -4.6759 0.7887 1.9383 0.0117 10.8541 1.4022 4.9968 11.5850 -1.4881 4.5820 -2.0063 4.4231 -3.2788 3.3777 -2456.4435 -1226.1047 -305.0031 40.6173 10.4680 67.6967 -41.8601 8.6944 -51.2321 -630.9948 -473.5229 -252.4142 -17.0121 11.8888 19.0381 0 -522.6892836 5.542E-9 5.055E-6 3.0829541,0.3934324,-3.4763865,0.5863515,1.4410949,0.0086956 C01 [X(C12H19N1)] -0.1547833 -0.1213894 -0.0566568 @ -0.000006133 0.000007535 -0.000000002 -0.000001530 0.000005855 -0.000002985 0.000012354 -0.000004301 -0.000000044 0.000000862 -0.000009486 0.000003923 -0.000011305 -0.000003094 0.000000307 -0.000007826 -0.000004224 -0.000006131 0.000004790 0.000003906 0.000007593 0.000006287 -0.000014069 0.000007495 0.000000038 0.000008367 -0.000002551 0.000005459 -0.000000695 -0.000002996 -0.000006649 -0.000004292 0.000007928 -0.000000756 0.000001385 -0.000009452 0.000009511 0.000000089 -0.000004432 0.000000738 0.000003747 -0.000002854 -0.000001337 0.000004423 0.000002017 -0.000000800 -0.000000714 0.000005979 -0.000002722 -0.000003990 0.000002729 0.000000664 0.000000424 -0.000004877 0.000001396 -0.000000529 -0.000006509 0.000001945 -0.000005908 -0.000003952 0.000005190 -0.000004257 -0.000002045 0.000004276 -0.000002623 -0.000002027 0.000002379 -0.000002589 -0.000001361 -0.000001275 0.000008710 0.000000200 -0.000000226 0.000004275 0.000003206 -0.000002133 0.000008096 0.000003335 -0.000001710 0.000008435 -0.000003220 -0.000001702 0.000006380 -0.000000737 -0.000000113 0.000005036 -0.000003696 -0.000000664 -0.000001983 0.000003381 -0.000003756 -0.000004981 0.000009840 -0.000005254 -0.000008928 0.000001935 158.13509999999997 AuxInfo=1/0/N:11,10,9,12,13,8,6,4,7,5,3,2,1/E:(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32NC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s6;s5s7;s3;s5;s7;s1;s1;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000233408 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:11,10,9,12,13,8,6,4,7,5,3,2,1/E:(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32NC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s6;s5s7;s3;s5;s7;s1;s1;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12715.inp" -scrdir="/scratch/" chk=000233408-Freq.chk nprocshared=4 mem=3GB #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 000233408 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000043 0.116866 0.030620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293402e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.1740336360 168 388 168 49 49 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,10,9,12,13,8,6,4,7,5,3,2,1/E:(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32NC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s6;s5s7;s3;s5;s7;s1;s1;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529436 0.000000 3.221258 1.425936 0.000000 1.489754 1.526058 2.577672 0.000000 4.543454 2.457406 1.429065 3.873564 0.000000 3.558140 1.417325 2.461055 2.529535 2.820912 0.000000 4.792893 2.474898 2.875675 3.849611 2.476042 1.413417 0.000000 5.164533 2.819562 2.460868 4.344389 1.415271 2.420374 1.416139 0.000000 3.237615 2.561876 1.520990 3.003452 2.561113 3.859665 4.396515 3.857111 0.000000 5.643893 3.861920 2.565940 5.143287 1.520655 4.341163 3.854084 2.534544 2.980165 0.000000 6.029846 3.870544 4.395340 5.084124 3.867377 2.558549 1.519685 2.555474 5.916120 5.086629 0.000000 1.476799 3.030126 3.816866 2.473302 4.876358 3.610893 4.719349 5.234082 4.162298 6.036900 5.752719 0.000000 1.476676 3.827761 4.518611 2.451866 5.904874 4.825627 6.143245 6.570921 4.245252 6.937147 7.323643 2.449672 0.000000 2.096573 2.168676 2.830577 1.108265 4.179250 3.290078 4.511431 4.835970 2.853334 5.281167 5.794014 3.397704 2.581689 0.000000 2.160392 2.162369 3.471114 1.120938 4.611283 2.573432 3.982306 4.791170 4.089830 5.994875 4.958509 2.771206 2.774553 1.787284 0.000000 3.711690 2.170751 3.448396 2.699506 3.919056 1.098199 2.173554 3.419618 4.730838 5.439350 2.764295 3.620086 4.792454 3.529563 2.273190 0.000000 6.234527 3.917874 3.449912 5.442662 2.170305 3.418214 2.174340 1.098344 4.729642 2.714929 2.755167 6.229747 7.654099 5.912120 5.865092 4.331062 0.000000 2.414938 2.690761 2.166729 2.583021 3.434531 4.089289 4.896003 4.603253 1.102292 4.004278 6.391710 3.483035 3.259890 2.437431 3.700024 4.781175 5.557126 0.000000 3.988715 3.423147 2.183991 3.992198 2.742445 4.604144 4.916476 4.128479 1.104199 2.640645 6.411123 4.713714 5.003591 3.928746 5.086823 5.546619 4.833207 1.784911 0.000000 3.915447 3.126470 2.182028 3.440392 3.057289 4.380191 4.896366 4.330356 1.109397 3.295529 6.386691 5.033624 4.700444 2.943765 4.451059 5.219385 5.146944 1.798398 1.777199 0.000000 5.913298 4.216419 2.870721 5.335977 2.186948 4.866223 4.529830 3.297251 2.893633 1.106430 5.800297 6.543470 7.070468 5.241005 6.226905 5.943293 3.524201 3.986522 2.591576 2.833683 0.000000 5.616536 4.254185 2.920923 5.408076 2.187349 4.872192 4.502858 3.257147 3.006542 1.107507 5.757059 5.913913 6.891435 5.599340 6.346304 5.950986 3.455185 3.894360 2.312246 3.526370 1.776094 0.000000 6.592913 4.632269 3.479535 6.022475 2.175605 4.830579 4.033542 2.618292 4.070419 1.103529 5.010778 6.864541 7.932554 6.217792 6.780729 5.908180 2.329188 5.088961 3.727728 4.337201 1.786061 1.784692 0.000000 2.118618 4.001252 4.566098 3.420637 5.600547 4.655767 5.675296 6.064162 4.660457 6.598369 6.706554 1.104818 2.682619 4.206551 3.790304 4.705291 7.012565 3.865793 5.034291 5.578690 7.111509 6.301802 7.449867 0.000000 2.121253 2.647834 3.297515 2.701080 4.117511 3.045237 3.925650 4.364407 3.912225 5.281410 4.954772 1.102501 3.401218 3.710075 3.095882 3.249007 5.296849 3.491337 4.347294 4.882229 5.924246 5.155951 6.017722 1.790124 0.000000 2.174499 3.492440 4.551495 2.818153 5.557737 3.736646 4.910735 5.688169 5.074594 6.845920 5.715862 1.120778 2.782060 3.788588 2.650151 3.409798 6.674359 4.431526 5.721562 5.864509 7.371860 6.827864 7.607053 1.801727 1.798859 0.000000 2.120943 4.636257 5.174881 3.407636 6.521578 5.645401 6.900504 7.249980 4.751100 7.440672 8.086221 2.674585 1.104739 3.590525 3.788298 5.647875 8.303962 3.684869 5.323684 5.299550 7.612768 7.237526 8.452064 2.430811 3.671840 3.099320 0.000000 2.178776 4.252138 5.195982 2.791160 6.545235 5.002803 6.389745 7.028289 5.142446 7.710061 7.408661 2.799233 1.120597 2.998162 2.646825 4.720591 8.118531 4.239344 5.978568 5.546769 7.873947 7.755266 8.654856 3.136573 3.811941 2.666488 1.798778 0.000000 2.123352 4.064618 4.580098 2.680994 6.008356 5.204739 6.498848 6.808356 4.056373 6.927966 7.758656 3.403018 1.105393 2.326957 3.122388 5.268112 7.890185 3.086970 4.862977 4.266037 6.886274 6.933556 7.965229 3.670755 4.227487 3.806277 1.789493 1.799825 0.000000 6.565404 4.540124 4.910665 5.804871 4.211228 3.317398 2.182708 2.859453 6.408996 5.264134 1.106343 6.097813 7.921730 6.591916 5.753963 3.574251 2.772923 6.896809 6.750162 6.988446 6.116227 5.809220 5.049969 6.946337 5.184429 6.098388 8.582492 8.055523 8.436780 0.000000 5.972297 4.082001 4.909651 5.034779 4.655072 2.666549 2.180100 3.471566 6.405807 5.992934 1.103850 5.603860 7.151925 5.808310 4.676274 2.410026 3.824253 6.726742 7.010455 6.888352 6.673105 6.622105 6.024422 6.585672 4.932848 5.354480 7.933325 7.073804 7.658191 1.785234 0.000000 6.823099 4.501199 4.904293 5.731757 4.240402 3.268409 2.181785 2.907113 6.394460 5.313164 1.106888 6.701642 8.079506 6.293915 5.596461 3.495814 2.863884 6.980969 6.898086 6.706744 5.907165 6.127312 5.099533 7.687060 5.940946 6.676962 8.907502 8.158700 8.406797 1.779367 1.784021 0.000000 C12H19N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:11,10,9,12,13,8,6,4,7,5,3,2,1/E:(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3/rA:32NC3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s2;s6;s5s7;s3;s5;s7;s1;s1;s4;s4;s6;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1106497 0.5305187 0.3958505 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= 6786 NPrTT= 33741 LenC2= 6417 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.95D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -522.410031174352 -522.512770648879 -0.102739474527 -522.686706362027 -0.173935713149 -522.685643200332 0.001063161696 -522.689086934684 -0.003443734353 -522.689181777440 -0.000094842756 -522.689202288544 -0.000020511104 -522.689265918665 -0.000063630121 -522.689266147875 -0.000000229211 -522.689266143956 0.000000003919 -522.689266209821 -0.000000065865 -522.689266214691 -0.000000004870 -522.689266214958 -0.000000000267 -522.689266214983 -0.000000000025 -522.689266214998 -0.000000000015 -522.689266215 15 5.198431731189e+02 -2.807222127503e+03 9.675156545328e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289212. IVT= 105586 IEndB= 105586 NGot= 402653184 MDV= 301777293 LenX= 301777293 LenY= 301748628 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= 14196 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103192926. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.89D-15 1.01D-09 XBig12= 2.41D+02 9.18D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.89D-15 1.01D-09 XBig12= 6.11D+01 1.91D+00. 96 vectors produced by pass 2 Test12= 5.89D-15 1.01D-09 XBig12= 1.35D-01 3.94D-02. 96 vectors produced by pass 3 Test12= 5.89D-15 1.01D-09 XBig12= 1.77D-05 4.11D-04. 45 vectors produced by pass 4 Test12= 5.89D-15 1.01D-09 XBig12= 1.62D-09 4.29D-06. 3 vectors produced by pass 5 Test12= 5.89D-15 1.01D-09 XBig12= 6.51D-14 2.16D-08. 1 vectors produced by pass 6 Test12= 5.89D-15 1.01D-09 XBig12= 1.15D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.395 -4.509 151.763 8.745 2.568 93.977 271.327 -9.404 273.028 24.287 9.552 154.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.900S 2017-12-19T17:33:03.000+01:00 -13.98582 -9.91543 -9.90726 -9.90115 -9.90074 -9.90068 -9.89813 -9.89754 -9.88678 -9.88659 -9.88450 -9.88362 -9.87120 -0.83102 -0.77025 -0.70470 -0.69390 -0.64112 -0.63022 -0.62661 -0.60628 -0.57380 -0.53633 -0.50279 -0.48899 -0.43105 -0.42136 -0.41561 -0.40124 -0.39521 -0.37302 -0.36375 -0.36082 -0.34692 -0.34394 -0.34365 -0.34183 -0.33788 -0.32940 -0.32228 -0.31722 -0.31409 -0.30982 -0.28230 -0.27891 -0.27469 -0.20390 -0.19266 -0.15719 -0.02604 -0.01837 0.07516 0.09393 0.09553 0.10078 0.10822 0.11511 0.11805 0.12444 0.13092 0.14061 0.14819 0.15178 0.15639 0.16034 0.16367 0.16487 0.17261 0.17546 0.18125 0.18790 0.19123 0.19905 0.20798 0.21189 0.21466 0.21994 0.23519 0.24722 0.25696 0.26373 0.27032 0.27323 0.27923 0.28851 0.29731 0.30768 0.31686 0.32293 0.32490 0.33521 0.34983 0.35477 0.36854 0.37175 0.37747 0.39432 0.39836 0.40323 0.40491 0.42725 0.43834 0.43988 0.45514 0.46190 0.47074 0.48369 0.50364 0.51433 0.52772 0.53721 0.55348 0.58225 0.61529 0.64069 0.66068 0.68663 0.69803 0.76485 0.78010 0.78420 0.82118 0.83754 0.86490 0.88469 0.90620 0.92211 0.95241 0.96068 0.96197 1.00919 1.01716 1.03766 1.04119 1.05115 1.07291 1.08691 1.10892 1.12070 1.12962 1.13308 1.14495 1.15684 1.17023 1.18114 1.20855 1.23322 1.25605 1.27865 1.29651 1.30493 1.36548 1.40857 1.45757 1.52333 22.34248 22.54114 22.56319 22.60371 22.61606 22.63483 22.65129 22.66599 22.67291 22.72234 22.73081 22.83834 31.52541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.086617 0.400295 0.131089 -0.550700 0.373336 -0.677067 0.485212 -0.600021 -0.859949 -0.837917 -0.821949 -0.619966 -0.613614 0.217572 0.200067 0.238648 0.231817 0.289224 0.223374 0.226769 0.228468 0.228762 0.226994 0.218185 0.253391 0.181898 0.224335 0.187985 0.223418 0.225878 0.223067 0.228016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.086617 0.400295 0.131089 -0.133061 0.373336 -0.438418 0.485212 -0.368204 -0.120581 -0.153693 -0.144988 0.033509 0.022124 0.00000 -1.41380702e-01 -1.40889269e-01 -4.57399482e-02 1.67394891e+02 -4.50886797e+00 1.51762606e+02 8.74512867e+00 2.56822793e+00 9.39768525e+01 -8.7586 -3.7277 -0.0005 -0.0003 0.0003 10.6878 36.8060 47.7417 66.9946 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6287 47.3161 66.9792 71.0070 93.8280 134.7343 162.4260 195.9177 225.0232 236.2822 249.6434 259.4768 290.7396 316.1435 334.1611 344.9048 347.4315 428.8531 453.9826 493.2055 534.7392 548.8937 558.7716 666.9942 726.6092 744.8349 809.1940 874.0094 900.4181 910.0553 948.4264 981.5556 1000.0726 1017.7088 1024.8728 1028.9374 1035.9545 1048.7849 1055.7053 1084.5596 1092.1192 1129.6747 1152.2852 1166.7499 1219.5907 1244.6254 1256.2295 1276.6152 1311.6745 1359.6857 1369.4709 1389.7772 1396.1114 1399.8059 1415.2236 1417.1355 1439.7538 1454.8520 1455.1308 1459.1124 1465.9473 1470.8192 1472.7146 1474.9324 1477.4047 1481.8168 1486.3451 1492.4869 1505.2311 1591.8417 1622.3804 2838.0419 2843.6521 2860.8158 2959.8337 2968.8188 2972.5282 2994.9002 3014.7609 3028.5395 3042.7063 3048.2453 3049.9636 3074.3977 3079.2402 3079.8084 3086.1893 3092.0745 3103.4138 3107.7548 1.0390 2.0283 2.8211 1.9301 1.6908 2.4009 1.1780 2.5531 1.3554 1.1783 2.2616 2.1920 2.5580 2.7096 3.0577 2.5073 1.9937 2.3474 4.5897 2.6699 3.4670 3.9638 3.1297 4.1087 3.4392 3.2026 3.6223 1.4157 1.5708 1.9043 2.8801 1.6208 1.7597 1.5887 1.6660 1.6481 1.5589 1.5518 1.6600 1.6825 1.4622 1.4740 2.4013 1.8925 1.8547 1.6712 2.1657 1.4784 4.4648 1.5256 5.1887 1.2341 1.2509 1.2595 2.5582 1.1433 1.1974 1.0797 1.4818 1.0491 1.1152 1.0466 1.0638 1.0532 1.0939 1.1345 1.0569 1.7430 1.0552 6.3197 6.1612 1.0693 1.0574 1.0587 1.0421 1.0379 1.0371 1.0864 1.0718 1.0725 1.0958 1.0914 1.0975 1.1010 1.0986 1.0986 1.0996 1.1002 1.0907 1.0916 0.0008 0.0027 0.0075 0.0057 0.0088 0.0257 0.0183 0.0577 0.0404 0.0388 0.0830 0.0870 0.1274 0.1596 0.2012 0.1757 0.1418 0.2544 0.5573 0.3827 0.5841 0.7036 0.5757 1.0770 1.0698 1.0468 1.3975 0.6371 0.7504 0.9292 1.5264 0.9200 1.0369 0.9695 1.0310 1.0280 0.9857 1.0057 1.0900 1.1660 1.0275 1.1083 1.8786 1.5179 1.6254 1.5253 2.0136 1.4196 4.5259 1.6617 5.7335 1.4044 1.4366 1.4541 3.0188 1.3528 1.4624 1.3465 1.8485 1.3160 1.4120 1.3340 1.3594 1.3499 1.4068 1.4677 1.3757 2.2875 1.4086 9.4351 9.5549 5.0745 5.0379 5.1049 5.3789 5.3898 5.3994 5.7413 5.7396 5.7958 5.9773 5.9749 6.0152 6.1316 6.1373 6.1393 6.1707 6.1975 6.1891 6.2114 0.3638 0.4031 0.4865 0.6068 0.8419 2.4226 0.5563 2.8927 0.7508 0.2562 0.1944 1.7526 2.5027 2.4150 2.2812 3.9222 3.6746 0.6194 0.1564 0.2515 1.9051 1.4825 4.2402 5.0690 0.4180 1.5340 23.9428 22.0924 0.6949 5.8959 1.7577 7.2331 27.5502 11.2341 9.9136 27.9448 13.0019 17.4852 2.6113 3.1081 5.5421 6.8134 2.1664 4.4398 0.0757 4.0330 4.7339 6.5328 2.5422 14.6998 1.3150 6.2863 16.6180 14.3777 4.0908 3.5404 6.2049 2.3745 5.6645 14.2123 1.8681 13.4027 16.0486 11.3730 24.8840 7.9149 14.6772 32.2319 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