Gaussian 09 GINC-KIMIK2133 CBGUSER 000029996 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,6,8,4,2,3,7,5,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31212.inp" -scrdir="/scratch/" chk=000029996.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029996 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 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 1 1 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 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 7 21 3 4 11 12 5 13 14 6 15 16 17 18 9 19 20 8 22 23 10 24 25 26 27 28 29 30 31 1.4592 1.4771 1.0196 1.532 1.5303 1.0971 1.0971 1.5283 1.0977 1.0977 1.5294 1.0967 1.0966 1.0965 1.0963 1.5205 1.0962 1.0962 1.5267 1.0965 1.0964 1.5209 1.0968 1.0967 1.0944 1.0948 1.0947 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 1 1 1 3 3 17 4 4 4 9 9 19 1 1 1 8 8 22 7 7 7 10 10 24 6 6 6 26 26 27 8 8 8 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 21 21 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 8 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.911 109.8356 109.3885 113.4216 109.1536 108.8244 109.165 109.2961 106.7653 113.2715 108.8235 108.8573 109.557 109.3968 106.7225 111.2044 109.5601 109.4392 109.539 109.8497 107.1596 110.1475 110.2043 109.9788 109.5019 109.0604 107.9062 111.4985 109.8716 109.8543 109.1953 109.0898 107.2293 110.3072 109.7809 109.4973 109.7454 109.3618 108.1118 111.3532 110.0349 110.0953 109.0252 109.0552 107.1743 110.2649 110.989 111.0015 108.0931 108.0828 108.304 110.9966 111.0132 110.2534 108.3174 108.0809 108.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 21 21 21 5 5 5 21 21 21 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 1 1 1 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 17 18 3 17 18 8 22 23 8 22 23 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 9 19 20 9 19 20 9 19 20 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 31 -178.4022 60.6717 -58.1699 59.8974 -61.0288 -179.8704 178.8235 -60.1183 58.4236 -59.2194 61.8389 -179.6193 -178.922 58.9653 -56.9897 -56.9711 -179.0839 64.9611 59.1977 -62.9151 -178.8701 -177.052 -55.817 61.4041 61.0035 -177.7615 -60.5404 -55.435 65.8 -176.9789 179.7373 -58.9167 58.9525 -58.5599 62.7861 -179.3447 58.1071 179.4531 -62.6777 -178.709 60.0856 -57.6482 60.0436 -61.1619 -178.8956 -57.405 -178.6104 63.6558 -179.9585 -60.2079 60.2956 -58.36 61.3906 -178.1059 58.5359 178.2865 -61.21 -179.121 -58.1155 59.7947 59.7995 -179.1949 -61.2848 -58.6398 62.3657 -179.7241 -60.2386 60.2949 -179.9716 178.1668 -61.2997 58.4338 61.4519 -178.0146 -58.2811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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= 5253 NPrTT= 25473 LenC2= 4636 LenP2D= 15293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.17D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00346 0.00375 0.00395 0.00406 0.00487 0.00495 0.00568 0.00753 0.02046 0.03462 0.03469 0.03497 0.03548 0.03603 0.04241 0.04408 0.04811 0.04825 0.04835 0.04884 0.04927 0.05478 0.05538 0.05563 0.05566 0.05603 0.05639 0.08392 0.08422 0.08430 0.08465 0.08509 0.09102 0.09268 0.11687 0.12228 0.12263 0.12268 0.12274 0.12298 0.12732 0.12758 0.15998 0.16000 0.16000 0.16010 0.16049 0.16175 0.21798 0.21857 0.21903 0.21909 0.21933 0.21996 0.22731 0.24616 0.29307 0.29461 0.29506 0.29560 0.29673 0.30345 0.31013 0.32890 0.33903 0.33940 0.33980 0.34003 0.34022 0.34052 0.34053 0.34060 0.34076 0.34087 0.34095 0.34103 0.34180 0.34268 0.34272 0.34277 0.34292 0.34303 0.34393 0.35391 0.37754 0.44179 RFO step: Lambda=-4.01345500D-07. 1 2 3 0.00154658 0.00000264 0.00000000 0.00000176 0.00000047 0.00000047 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 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.79699 2.79531 1.94896 2.91949 2.92019 2.09806 2.09828 2.91194 2.10035 2.09246 2.92118 2.09843 2.09785 2.11960 2.09564 2.91771 2.09649 2.09633 2.91286 2.12014 2.09586 2.91674 2.09084 2.09840 2.08927 2.09106 2.09097 2.09103 2.09074 2.08825 2.00403 1.93577 1.93624 1.97455 1.90759 1.91151 1.90579 1.90622 1.85431 1.97280 1.90461 1.92269 1.90693 1.89461 1.85869 1.97803 1.90812 1.90805 1.90573 1.90648 1.85327 1.94108 1.96737 1.88155 1.90567 1.90868 1.85683 1.97133 1.90501 1.90468 1.91279 1.91260 1.85369 1.94123 1.96876 1.88352 1.90486 1.90684 1.85584 1.96553 1.89277 1.90541 1.92782 1.90983 1.85930 1.94752 1.93635 1.93629 1.88177 1.88176 1.87737 1.94087 1.93768 1.94143 1.87923 1.88153 1.88037 -3.13165 1.00463 -1.03939 0.93943 -1.20747 3.03169 3.13226 -1.00395 1.04092 -0.93906 1.20792 -3.03040 3.13903 1.01341 -1.02133 -1.01668 3.14089 1.10615 1.00815 -1.11746 3.13099 3.13528 -1.01774 1.00420 1.00679 3.13696 -1.12428 -1.01407 1.11609 3.13804 -3.13814 -0.95622 1.06896 -1.01383 1.16809 -3.08992 1.00647 -3.09479 -1.06962 3.13979 1.00738 -1.01147 1.00829 -1.12411 3.14022 -1.01145 3.13933 1.12048 -3.14080 -1.04205 1.04368 -1.01276 1.08599 -3.11147 1.01490 3.11365 -1.08381 3.13873 -1.00550 1.01370 0.95551 3.09446 -1.16952 -1.06701 1.07194 3.09115 -1.04775 1.04423 3.13803 3.11631 -1.07490 1.01889 1.07478 -3.11643 -1.02264 -0.00017 0.00001 -0.00011 0.00010 0.00005 0.00001 0.00000 0.00004 0.00001 0.00003 0.00006 -0.00003 -0.00003 0.00002 -0.00002 0.00007 -0.00003 -0.00002 0.00001 -0.00001 -0.00004 0.00009 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00011 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00005 -0.00007 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00010 -0.00003 -0.00001 -0.00006 -0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00006 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00050 -0.00048 -0.00035 0.00010 0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00005 0.00011 -0.00006 -0.00006 0.00007 -0.00010 0.00038 -0.00008 -0.00007 0.00009 0.00011 -0.00007 0.00022 0.00000 -0.00002 -0.00001 -0.00006 -0.00007 -0.00003 -0.00004 -0.00005 0.00066 0.00064 0.00053 0.00018 -0.00014 -0.00005 -0.00011 0.00007 0.00002 0.00023 0.00001 -0.00040 0.00006 0.00018 -0.00010 0.00010 0.00007 -0.00016 -0.00007 -0.00005 0.00011 0.00012 0.00013 0.00033 -0.00010 -0.00051 0.00000 0.00015 -0.00003 -0.00009 0.00000 -0.00003 -0.00003 0.00048 -0.00009 0.00027 -0.00020 -0.00049 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-0.00106 0.00215 0.00171 0.00197 0.00156 0.00130 0.00160 0.00152 0.00126 0.00156 0.00157 0.00132 0.00161 0.00076 0.00056 0.00098 0.00083 0.00063 0.00105 0.00078 0.00058 0.00101 -0.00060 -0.00091 -0.00160 -0.00058 -0.00089 -0.00158 -0.00047 -0.00078 -0.00146 0.00006 0.00028 -0.00018 0.00013 0.00035 -0.00011 -0.00021 0.00001 -0.00045 -0.00063 -0.00075 -0.00046 -0.00071 -0.00082 -0.00054 -0.00053 -0.00065 -0.00036 0.00064 0.00031 0.00067 0.00081 0.00048 0.00085 0.00120 0.00087 0.00124 -0.00107 -0.00088 -0.00113 -0.00101 -0.00083 -0.00108 -0.00081 -0.00063 -0.00087 2.79610 2.79486 1.94855 2.91981 2.92032 2.09808 2.09826 2.91207 2.10040 2.09259 2.92135 2.09833 2.09777 2.11970 2.09563 2.91787 2.09640 2.09627 2.91294 2.12020 2.09580 2.91695 2.09084 2.09840 2.08936 2.09105 2.09097 2.09101 2.09075 2.08835 2.00516 1.93673 1.93715 1.97463 1.90751 1.91152 1.90576 1.90616 1.85439 1.97301 1.90440 1.92245 1.90714 1.89466 1.85866 1.97776 1.90826 1.90798 1.90564 1.90649 1.85359 1.94142 1.96732 1.88246 1.90500 1.90814 1.85682 1.97134 1.90506 1.90472 1.91258 1.91239 1.85404 1.94180 1.96865 1.88386 1.90426 1.90654 1.85593 1.96542 1.89296 1.90577 1.92751 1.90967 1.85936 1.94750 1.93646 1.93630 1.88163 1.88163 1.87753 1.94115 1.93765 1.94142 1.87925 1.88144 1.88020 -3.13479 1.00215 -1.04241 0.93329 -1.21296 3.02567 3.13138 -1.00526 1.03986 -0.93691 1.20963 -3.02843 3.14059 1.01471 -1.01973 -1.01516 -3.14103 1.10771 1.00973 -1.11615 3.13260 3.13604 -1.01718 1.00518 1.00762 3.13759 -1.12323 -1.01329 1.11668 3.13904 -3.13874 -0.95713 1.06736 -1.01441 1.16720 -3.09149 1.00600 -3.09557 -1.07108 3.13985 1.00766 -1.01165 1.00842 -1.12376 3.14011 -1.01166 3.13934 1.12003 -3.14143 -1.04279 1.04322 -1.01347 1.08517 -3.11200 1.01437 3.11301 -1.08417 3.13937 -1.00519 1.01438 0.95632 3.09494 -1.16867 -1.06581 1.07282 3.09239 -1.04881 1.04335 3.13690 3.11529 -1.07573 1.01781 1.07397 -3.11706 -1.02351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000031 0.007415 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.669353e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 7 21 3 4 11 12 5 13 14 6 15 16 17 18 9 19 20 8 22 23 10 24 25 26 27 28 29 30 31 1.4801 1.4792 1.0313 1.5449 1.5453 1.1102 1.1104 1.5409 1.1115 1.1073 1.5458 1.1104 1.1101 1.1216 1.109 1.544 1.1094 1.1093 1.5414 1.1219 1.1091 1.5435 1.1064 1.1104 1.1056 1.1065 1.1065 1.1065 1.1064 1.1051 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 5 7 3 3 3 4 4 11 2 2 2 5 5 13 2 2 2 6 6 15 1 1 1 3 3 17 4 4 4 9 9 19 1 1 1 8 8 22 7 7 7 10 10 24 6 6 6 26 26 27 8 8 8 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 21 21 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 8 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.8227 110.9117 110.9384 113.1331 109.2969 109.5217 109.1936 109.2184 106.2442 113.0331 109.1259 110.1622 109.2589 108.553 106.4952 113.3329 109.3272 109.3232 109.1905 109.2333 106.1848 111.2157 112.7219 107.805 109.1867 109.3593 106.3883 112.9486 109.1493 109.1304 109.5947 109.5842 106.2087 111.2243 112.8016 107.918 109.1403 109.2538 106.3316 112.6167 108.4478 109.1722 110.4558 109.4254 106.5302 111.585 110.9447 110.9414 107.8173 107.8172 107.5651 111.2034 111.021 111.2359 107.672 107.804 107.7373 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 21 21 21 5 5 5 21 21 21 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 1 1 1 22 22 22 23 23 23 7 7 7 24 24 24 25 25 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 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 17 18 3 17 18 8 22 23 8 22 23 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 9 19 20 9 19 20 9 19 20 26 27 28 26 27 28 26 27 28 10 24 25 10 24 25 10 24 25 29 30 31 29 30 31 29 30 -179.4304 57.5612 -59.5527 53.8255 -69.1829 173.7032 179.4655 -57.5219 59.6404 -53.8041 69.2086 -173.6291 179.8529 58.0641 -58.5176 -58.2516 -180.0404 63.3779 57.7629 -64.0259 179.3923 179.6383 -58.3121 57.5367 57.6849 179.7344 -64.4167 -58.1022 63.9474 179.7962 -179.8022 -54.7872 61.2469 -58.0883 66.9267 -177.0391 57.6664 -177.3186 -61.2845 179.8965 57.7187 -57.9527 57.7708 -64.407 179.9216 -57.9518 179.8704 64.199 -179.9545 -59.7049 59.7983 -58.0268 62.2228 -178.274 58.1496 178.3992 -62.0976 179.8362 -57.6109 58.081 54.7465 177.2995 -67.0087 -61.1351 61.4178 177.1097 -60.0315 59.83 179.7957 178.5512 -61.5873 58.3784 61.5801 -178.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.10300000000001 AuxInfo=1/0/N:9,10,6,8,4,2,3,7,5,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.829215 0.000000 2.449727 1.532045 0.000000 5.009439 1.530327 2.559870 0.000000 1.459200 2.555963 1.528286 3.926265 0.000000 6.320233 2.524661 3.906694 1.529368 5.080174 0.000000 1.477125 4.987929 3.781930 6.310782 2.433068 7.512505 0.000000 2.465333 6.274596 4.912593 7.470652 3.777386 8.779844 1.526665 0.000000 7.529986 3.878477 5.080279 2.520937 6.403047 1.520458 8.813323 9.991586 0.000000 3.817577 7.502168 6.244919 8.795730 4.949210 10.026589 2.516899 1.520914 11.308657 0.000000 4.116545 1.097118 2.157266 2.155906 2.772746 2.765115 5.102359 6.457751 4.164586 7.579315 0.000000 4.124689 1.097136 2.153043 2.157600 2.784913 2.722693 5.130077 6.487092 4.150781 7.624009 1.761189 0.000000 2.687085 2.153466 1.097724 2.787413 2.159586 4.182384 4.077392 5.029899 5.199923 6.427179 3.058170 2.488793 0.000000 2.681048 2.153863 1.097672 2.772580 2.157499 4.203989 4.055714 4.999977 5.198685 6.386115 2.507970 3.055442 1.761618 0.000000 5.118415 2.160672 2.773853 1.096722 4.210548 2.159560 6.486365 7.536049 2.761955 8.917801 3.062566 2.524035 2.550792 3.066083 0.000000 5.152103 2.159057 2.815215 1.096629 4.226030 2.163453 6.495798 7.552861 2.745819 8.915060 2.485226 3.062382 3.157587 2.580086 1.764956 0.000000 2.106339 2.791978 2.157948 4.223778 1.096469 5.194586 2.695043 4.106504 6.585892 5.115336 3.101881 2.571447 2.505207 3.063154 4.423258 4.762925 0.000000 2.103423 2.785373 2.152188 4.205381 1.096328 5.203974 2.671797 4.077407 6.575940 5.072898 2.551265 3.121380 3.060518 2.495436 4.732643 4.389887 1.772954 0.000000 6.493463 2.767824 4.183056 2.163445 5.199580 1.096247 7.602548 8.920640 2.146997 10.109851 3.125488 2.509872 4.342290 4.723164 2.500130 3.070144 5.080693 5.404694 0.000000 6.506695 2.748126 4.199877 2.163198 5.193779 1.096211 7.592875 8.920936 2.145620 10.090328 2.534244 3.026410 4.719082 4.418307 3.067280 2.520787 5.356834 5.084622 1.765028 0.000000 1.019605 4.084720 2.652230 5.113412 2.044151 6.474341 2.054616 2.658321 7.600744 4.074376 4.604783 4.280176 2.452633 2.983454 5.001955 5.329255 2.406639 2.951154 6.579637 6.821713 0.000000 2.116710 5.149063 4.106931 6.538833 2.688991 7.631775 1.096495 2.159649 8.989665 2.758212 5.322527 5.054679 4.299946 4.627799 6.665079 6.893868 2.484395 3.029763 7.563755 7.745584 2.415476 0.000000 2.113079 5.113707 4.076423 6.491856 2.671368 7.601820 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11.092062 11.121606 0.000000 7.766710 4.281610 5.312167 2.841336 6.712403 2.197675 9.121888 10.219490 1.106541 11.620892 4.811125 4.469897 5.193195 5.509123 2.613035 3.163986 6.820439 7.083944 2.548938 3.108393 7.659047 9.312332 9.397141 10.243852 10.115958 1.787578 0.000000 7.766442 4.283091 5.310728 2.841994 6.712902 2.197598 9.120134 10.215111 1.106494 11.616365 4.471828 4.813854 5.488330 5.211083 3.162478 2.616058 7.045321 6.850683 3.108473 2.547842 7.837142 9.475996 9.220412 10.083279 10.267008 1.787538 1.785433 0.000000 4.203976 7.786456 6.601938 9.135725 5.239405 10.356091 2.838300 2.200480 11.687797 1.106525 7.940338 7.743272 6.693783 6.902326 9.203727 9.366470 5.205191 5.441303 10.320982 10.468416 4.379150 2.581452 3.199548 3.115708 2.546066 12.549407 11.776569 11.907477 0.000000 4.201516 7.775888 6.592786 9.125120 5.231887 10.343074 2.833866 2.198060 11.675430 1.106374 7.726584 7.934477 6.919225 6.660359 9.365166 9.186121 5.486896 5.123686 10.459477 10.301762 4.684151 3.119280 2.633214 2.556834 3.108050 12.535838 11.899856 11.761294 1.786542 0.000000 4.686597 8.530529 7.178196 9.756254 5.985310 11.097299 3.528536 2.199779 12.331317 1.105055 8.682527 8.690166 7.249750 7.221772 9.810811 9.799507 6.245585 6.162510 11.217978 11.209913 4.804486 3.793215 3.824940 2.539039 2.526561 13.265438 12.412419 12.405987 1.786979 1.786099 0.000000 8.5782200 0.2555536 0.2518647 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= 137 137 137 137 137 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 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= 5253 NPrTT= 25473 LenC2= 4615 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.38D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.381013910337 -409.489398689219 -0.108384778881 -409.707115318687 -0.217716629468 -409.706783121956 0.000332196731 -409.708943800118 -0.002160678161 -409.708991366329 -0.000047566212 -409.708993834753 -0.000002468424 -409.709241418291 -0.000247583538 -409.709241500726 -0.000000082435 -409.709241501334 -0.000000000608 -409.709241510147 -0.000000008813 -409.709241510199 -0.000000000051 -409.709241510206 -0.000000000007 -409.709241510207 -0.000000000001 -409.709241510 14 4.079966179764e+02 -1.998881784850e+03 6.569028916837e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089905. IVT= 81092 IEndB= 81092 NGot= 4160749568 MDV= 4109121696 LenX= 4109121696 LenY= 4109101091 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92098571e-02 -2.47775528e-01 -3.83013355e-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 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 1 1 -0.008561388 -0.002556459 0.014291609 -0.004372062 0.003598508 -0.001712179 0.004586347 -0.002871726 0.002802870 -0.003773348 -0.009044557 -0.000706779 0.009427937 0.009585508 0.000660715 0.000449643 0.005764248 0.000851469 0.002559167 0.016686491 0.000559923 -0.001098333 -0.003026832 0.002375094 0.006383456 -0.001927348 -0.000207763 -0.005703562 0.000854240 -0.001214121 0.000174993 -0.005445681 0.006106992 0.001219865 -0.005961973 -0.006086706 -0.000619392 0.005450388 -0.006556504 -0.002869766 0.004130855 0.004561885 0.000405860 0.005697858 -0.005818803 0.000697615 0.005181616 0.006077023 0.004033734 -0.013198496 -0.009576954 -0.002327627 -0.003675060 0.005723976 -0.001624336 -0.005238432 -0.005870123 -0.001656467 -0.005926947 0.005283131 0.000214739 0.008435373 -0.006533213 -0.005056518 -0.012357722 -0.009172073 0.001680416 -0.003620745 0.005514573 0.004095597 0.003881107 0.003924975 0.001822949 0.005364127 -0.006263837 0.008072452 -0.002179260 -0.000115519 0.001058233 0.005219303 -0.005054501 0.000964461 0.004561114 0.005612500 -0.001945932 -0.005358638 -0.005255427 -0.001123991 -0.004552536 0.005635807 -0.007114744 0.002531675 0.000161962 0.016686491 0.005480251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -409.715404649145 -409.715595610167 -0.000190961022 -409.715595510799 0.000000099368 -409.715596253570 -0.000000742770 -409.715860047322 -0.000263793752 -409.715860114142 -0.000000066820 -409.715860115147 -0.000000001005 -409.715860124490 -0.000000009343 -409.715860124721 -0.000000000230 -409.715860124737 -0.000000000016 -409.715860124746 -0.000000000009 -409.715860125 11 4.073695729573e+02 -1.984392527050e+03 6.500411102229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089905. IVT= 81092 IEndB= 81092 NGot= 4160749568 MDV= 4109121696 LenX= 4109121696 LenY= 4109101091 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= 10153 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 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 -13.967968 -9.907971 -9.907918 -9.886147 -9.885065 -9.884331 -9.883151 -9.882764 -9.879491 -9.876741 -0.810146 -0.720112 -0.696517 -0.674336 -0.626480 -0.586208 -0.550028 -0.525552 -0.510406 -0.507204 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1.297781 1.355638 1.472032 1.585669 22.489364 22.533749 22.575124 22.608739 22.623141 22.650339 22.660926 22.677123 22.688848 31.530945 22.048941 15.958989 15.959441 15.958423 15.958943 15.958403 15.957587 15.958313 15.957894 15.957736 1.733883 1.330588 1.367721 1.403202 1.433293 1.474375 1.476410 1.240495 1.373793 1.186857 0.953677 0.897948 1.186241 1.040075 0.977688 1.032337 1.007382 1.238414 1.087399 1.048749 1.179259 1.141317 1.292323 1.202447 1.223012 1.057997 1.171324 1.079473 1.014615 1.530778 1.627046 1.153087 1.023247 0.927367 1.015309 1.036780 1.006111 1.156466 1.039510 1.174941 1.110460 1.194431 1.192572 0.812047 1.156988 1.108255 1.238227 0.849394 0.915579 1.223671 1.202201 1.126879 1.076135 1.217963 1.466906 1.478885 1.172185 1.525058 1.536617 1.672519 1.461752 1.465556 1.254158 1.224946 1.532572 1.336563 1.034760 1.273041 1.290758 1.191692 1.289224 1.507939 1.963850 1.479480 1.625832 1.533313 1.951995 2.726662 2.320425 1.460399 2.390937 2.465640 2.784832 2.688679 1.675436 1.649841 1.848067 1.939802 2.066104 2.485906 2.405461 2.813371 2.513373 3.014124 3.091398 3.131186 3.101533 3.055892 2.490857 3.083375 3.104523 3.030053 2.741145 2.559405 2.507133 2.578155 2.576405 2.640299 2.616650 2.583038 2.553943 2.669851 2.569127 2.576866 2.690874 2.601203 2.553515 2.613051 2.782653 2.660239 2.953080 3.411067 57.412425 57.413769 57.412535 57.400871 57.402098 57.389259 57.377056 57.378720 57.371809 80.072788 4.073695729573D+02 PT531.300S Mon May 1 23:09:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H -0.247482 -0.370742 -0.395303 -0.359485 -0.406657 -0.366229 -0.346957 -0.384334 -0.702945 -0.686123 0.192228 0.188137 0.181999 0.217243 0.191388 0.195305 0.183657 0.211897 0.200406 0.200378 0.228938 0.177106 0.206356 0.223466 0.188143 0.216827 0.211401 0.212449 0.207788 0.210669 0.220474 0.00000 -9.88433 -9.88315 -9.88276 -9.87949 -9.87674 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1.58567 22.48936 22.53375 22.57512 22.60874 22.62314 22.65034 22.66093 22.67712 22.68885 31.53094 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 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 -13.96797 -9.90797 -9.90792 -9.88615 -9.88507 -9.88433 -9.88315 -9.88276 -9.87949 -9.87674 -0.81015 -0.72011 -0.69652 -0.67434 -0.62648 -0.58621 -0.55003 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0.00967 0.20246 0.03891 -0.11825 -0.57328 -0.11960 -0.16127 -0.07582 0.04225 -0.86283 -0.33460 0.32741 -0.16619 -0.51553 -0.04581 0.94172 0.00386 -0.03160 0.19552 0.11877 -0.19747 -0.09226 -0.41283 -0.05554 0.74504 -0.97355 -0.68469 -0.00813 0.57235 -0.41459 -0.46705 0.29569 0.06787 0.14409 0.13191 0.33802 -0.02491 -0.11324 0.34799 0.59500 -0.42903 0.61727 0.02099 -0.63592 -0.45533 0.03470 -0.10727 0.42114 0.09414 0.04147 0.22845 -0.56335 -0.05016 -0.02197 0.05957 0.78240 0.41962 0.67835 0.23919 -0.52825 0.31611 -0.08596 0.57230 -0.78067 0.36268 -0.69492 0.60141 0.27397 0.04544 -0.39411 -0.06768 0.11136 -0.00791 -0.07615 -0.34041 1.74400 0.70654 -0.75198 -0.16753 0.01357 1.10622 -0.18986 0.21931 -0.47702 -0.45112 -0.58365 0.81841 -0.33759 0.37877 0.26710 -0.07083 -0.06106 -0.06270 -0.06045 0.01920 -0.04745 0.05570 0.04598 0.08117 -0.01723 0.00285 -0.03179 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.15938 0.83097 0.83488 0.76729 0.89497 0.99207 1.15139 0.07954 0.22831 0.33889 1.17431 0.81424 0.72379 0.61589 0.85879 0.87830 0.91532 0.04915 0.14185 0.18650 1.17430 0.81420 0.72408 0.61870 0.85705 0.87857 0.92065 0.06320 0.14761 0.19170 1.17432 0.81424 0.72511 0.61121 0.85789 0.87680 0.91455 0.03789 0.13812 0.19801 1.17435 0.81425 0.73130 0.61790 0.81999 0.86722 0.93389 0.03255 0.12632 0.25736 1.17431 0.81428 0.72450 0.60693 0.85298 0.87937 0.91632 0.04789 0.14197 0.19698 1.17436 0.81428 0.73290 0.60785 0.81195 0.87467 0.93361 0.01617 0.12331 0.23687 1.17430 0.81426 0.72491 0.60957 0.85093 0.87990 0.92299 0.06039 0.14722 0.19262 1.17426 0.81436 0.72503 0.68403 0.88415 0.89859 0.91587 0.16874 0.19729 0.23316 1.17426 0.81439 0.72486 0.68196 0.87907 0.90421 0.91707 0.16000 0.20245 0.22267 0.51326 0.30079 0.51343 0.30185 0.51334 0.30905 0.51212 0.27189 0.51344 0.30126 0.51337 0.29773 0.51290 0.31226 0.51614 0.27741 0.51412 0.29207 0.51408 0.29107 0.50713 0.26011 0.51254 0.31911 0.51593 0.28205 0.51228 0.26791 0.51383 0.30247 0.51142 0.27360 0.51094 0.27976 0.51091 0.27888 0.51072 0.28195 0.51055 0.28028 0.51125 0.27064 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 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 H H -0.277691 -0.358145 -0.390059 -0.348148 -0.375141 -0.355531 -0.325966 -0.377095 -0.695480 -0.680941 0.185947 0.184719 0.177611 0.215996 0.185303 0.188905 0.174840 0.206457 0.193810 0.194854 0.232764 0.168354 0.202025 0.219807 0.183708 0.214975 0.209299 0.210207 0.207335 0.209172 0.218111 0.00000 4.08563424e-04 -1.66569033e-01 -3.53363870e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0010 -0.4234 -0.8982 0.9929 -65.9036 -66.9171 -65.3615 0.2217 1.7056 -1.8720 0.1571 -0.8564 0.6993 0.2217 1.7056 -1.8720 -17.0880 3.8843 1.1760 -1.8798 0.1186 -1.0177 -0.5757 0.9145 -0.5253 3.4888 -5788.9239 -231.2225 -130.1727 -64.9194 -3.7949 -17.4416 -1.6318 -1.3581 -0.7180 -995.7703 -966.4300 -51.8330 -6.3893 1.1636 0.3578 0 -409.7158601 2.624E-9 6.419E-5 0.1167885,-0.636681,0.5198924,0.1648532,1.2680707,-1.3917499 C01 [X(C9H21N1)] 0.0004086 -0.166569 -0.3533639 @ 0.000152437 -0.000200427 -0.000214375 0.000061779 -0.000066866 0.000003954 -0.000068938 -0.000040250 -0.000051644 -0.000014464 0.000157300 -0.000010136 -0.000289531 0.000160060 0.000132909 -0.000050221 -0.000153606 -0.000011541 0.000016567 0.000014763 0.000089508 0.000104254 0.000031948 -0.000017729 0.000003211 0.000065571 -0.000004256 -0.000014489 -0.000065144 -0.000015349 -0.000010156 0.000008141 0.000013353 0.000014375 0.000006237 -0.000001607 0.000024888 -0.000002824 -0.000016752 0.000012666 0.000028962 0.000021855 0.000007039 -0.000037356 0.000012924 0.000001845 -0.000040141 -0.000002459 0.000027432 0.000001831 -0.000020981 0.000089188 0.000017247 -0.000006353 0.000013084 0.000048119 0.000000887 0.000015848 0.000037402 0.000003601 0.000005961 -0.000020594 0.000130600 -0.000013782 0.000045325 -0.000022709 -0.000023387 0.000032202 -0.000021590 -0.000026743 -0.000000280 -0.000002665 -0.000035795 -0.000010621 -0.000003862 0.000033909 -0.000009069 0.000002533 0.000017020 -0.000015881 -0.000009939 0.000008721 -0.000009807 0.000003576 -0.000027059 0.000001747 0.000004459 -0.000004514 0.000004285 0.000006090 -0.000031144 0.000011723 0.000007697 122.10300000000001 AuxInfo=1/0/N:9,10,6,8,4,2,3,7,5,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029996 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:9,10,6,8,4,2,3,7,5,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31930.inp" -scrdir="/scratch/" chk=000029996-Freq.chk nprocshared=8 mem=31GB #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 000029996 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000303 0.000065 0.032938 0.011068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.736818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.2659775317 142 324 142 41 41 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 0 122.10300000000001 AuxInfo=1/0/N:9,10,6,8,4,2,3,7,5,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.877700 0.000000 2.493166 1.544928 0.000000 5.072033 1.545299 2.578875 0.000000 1.480102 2.573747 1.540932 3.956052 0.000000 6.421525 2.582586 3.963414 1.545821 5.156329 0.000000 1.479215 5.065759 3.846002 6.396394 2.493400 7.647815 0.000000 2.492977 6.357779 4.980939 7.557959 3.846772 8.912929 1.541421 0.000000 7.647789 3.960625 5.154638 2.575781 6.496739 1.543985 8.960968 10.132524 0.000000 3.871948 7.628688 6.351674 8.924744 5.058963 10.209113 2.566737 1.543471 11.497810 0.000000 4.174595 1.110246 2.180161 2.179147 2.805187 2.808245 5.201745 6.564375 4.248094 7.738185 0.000000 4.173948 1.110364 2.183158 2.179557 2.804938 2.811949 5.204456 6.569638 4.249633 7.744027 1.776302 0.000000 2.728213 2.178842 1.111458 2.806171 2.177068 4.250701 4.125759 5.076845 5.270523 6.504178 3.095420 2.536601 0.000000 2.712157 2.189096 1.107282 2.824283 2.164795 4.265303 4.104101 5.051591 5.288576 6.478202 2.542118 3.103259 1.777720 0.000000 5.193736 2.181025 2.810985 1.110443 4.246231 2.179711 6.570078 7.623446 2.800947 9.035552 3.095691 2.534359 2.580159 3.151275 0.000000 5.189964 2.180742 2.804720 1.110131 4.243554 2.180035 6.564289 7.614352 2.802920 9.026482 2.536902 3.095713 3.126281 2.595054 1.775583 0.000000 2.175152 2.779757 2.183716 4.228816 1.121645 5.248813 2.793850 4.224916 6.656324 5.262394 3.093556 2.546083 2.555938 3.092224 4.433709 4.767404 0.000000 2.103404 2.828464 2.176511 4.262216 1.108966 5.301511 2.726746 4.139824 6.699275 5.188550 2.604969 3.167507 3.092662 2.500544 4.796544 4.443376 1.786000 0.000000 6.602143 2.807618 4.250644 2.178412 5.272371 1.109415 7.737445 9.062826 2.182566 10.292809 3.126726 2.579991 4.443862 4.796723 2.534395 3.093809 5.125816 5.485710 0.000000 6.600798 2.809118 4.247749 2.178103 5.272194 1.109329 7.734539 9.056889 2.182366 10.286840 2.577678 3.134967 4.782165 4.452130 3.093444 2.533127 5.419125 5.182315 1.774396 0.000000 1.031343 4.127983 2.673214 5.147798 2.084244 6.564453 2.083775 2.673129 7.687718 4.124447 4.659792 4.353113 2.467397 2.961330 5.046411 5.308228 2.548562 2.974809 6.706732 6.907022 0.000000 2.175574 5.271232 4.225496 6.671030 2.794690 7.820532 1.121933 2.183752 9.189155 2.770261 5.457614 5.170260 4.413571 4.730179 6.793043 7.011224 2.626749 3.118802 7.749973 7.944007 2.549588 0.000000 2.104186 5.198754 4.141148 6.588853 2.729027 7.744984 1.109082 2.175664 9.107301 2.817713 5.095457 5.407557 4.673523 4.289983 6.937263 6.693873 3.120690 2.491150 7.882981 7.672062 2.975499 1.785662 0.000000 2.709796 6.481234 5.049441 7.573938 4.102849 8.975423 2.163220 1.106427 10.121174 2.190921 6.631374 6.869800 5.211958 4.875102 7.685409 7.468050 4.727677 4.287146 9.257426 9.079390 2.959024 3.090686 2.498327 0.000000 2.726442 6.507425 5.075427 7.601034 4.124659 9.004361 2.175603 1.110423 10.149862 2.180678 6.890462 6.662348 4.925371 5.213012 7.503780 7.701989 4.410731 4.670493 9.115224 9.280421 2.466024 2.554588 3.090483 1.776611 0.000000 8.580183 4.781241 6.095849 3.539782 7.352953 2.205034 9.840562 11.072694 1.105592 12.396719 4.936994 4.939431 6.261602 6.278225 3.817798 3.819801 7.431360 7.483184 2.531125 2.531693 8.662267 10.014354 9.936610 11.092062 11.121606 0.000000 7.766710 4.281610 5.312167 2.841336 6.712404 2.197675 9.121888 10.219490 1.106542 11.620893 4.811125 4.469897 5.193195 5.509124 2.613036 3.163986 6.820440 7.083944 2.548938 3.108394 7.659048 9.312332 9.397141 10.243852 10.115959 1.787578 0.000000 7.766442 4.283091 5.310728 2.841993 6.712902 2.197597 9.120133 10.215110 1.106493 11.616365 4.471828 4.813853 5.488329 5.211083 3.162478 2.616057 7.045321 6.850683 3.108472 2.547842 7.837142 9.475996 9.220411 10.083280 10.267009 1.787538 1.785433 0.000000 4.203976 7.786456 6.601938 9.135725 5.239404 10.356091 2.838300 2.200480 11.687797 1.106524 7.940338 7.743273 6.693783 6.902326 9.203726 9.366470 5.205190 5.441304 10.320982 10.468416 4.379149 2.581452 3.199548 3.115707 2.546065 12.549407 11.776570 11.907476 0.000000 4.201516 7.775888 6.592786 9.125121 5.231887 10.343075 2.833866 2.198061 11.675430 1.106374 7.726584 7.934478 6.919225 6.660359 9.365165 9.186122 5.486895 5.123686 10.459477 10.301762 4.684151 3.119280 2.633214 2.556834 3.108050 12.535838 11.899857 11.761294 1.786542 0.000000 4.686597 8.530530 7.178195 9.756254 5.985310 11.097299 3.528536 2.199779 12.331317 1.105054 8.682527 8.690167 7.249751 7.221771 9.810811 9.799507 6.245585 6.162510 11.217978 11.209912 4.804485 3.793215 3.824940 2.539039 2.526561 13.265438 12.412420 12.405987 1.786979 1.786099 0.000000 C9H21N 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 0 122.10300000000001 AuxInfo=1/0/N:9,10,6,8,4,2,3,7,5,1/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s1;s7;s6;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s1;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.5782184 0.2555536 0.2518647 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= 5253 NPrTT= 25473 LenC2= 4615 LenP2D= 15177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.38D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.411609581313 -409.509831207636 -0.098221626323 -409.713749074749 -0.203917867113 -409.713295816467 0.000453258282 -409.715620838406 -0.002325021938 -409.715654484714 -0.000033646308 -409.715657088550 -0.000002603836 -409.715846690917 -0.000189602367 -409.715846750683 -0.000000059766 -409.715846752523 -0.000000001840 -409.715846760291 -0.000000007768 -409.715846760354 -0.000000000063 -409.715846760371 -0.000000000017 -409.715846760370 0.000000000001 -409.715846760 14 4.073696164637e+02 -1.984392561611e+03 6.500411208549e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090149. IVT= 81336 IEndB= 81336 NGot= 4160749568 MDV= 4109121452 LenX= 4109121452 LenY= 4109100847 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= 10153 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53017791. 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= 10153 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= 4.31D-15 1.04D-09 XBig12= 8.91D+01 2.28D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.31D-15 1.04D-09 XBig12= 2.57D+00 2.92D-01. 93 vectors produced by pass 2 Test12= 4.31D-15 1.04D-09 XBig12= 3.71D-03 6.55D-03. 91 vectors produced by pass 3 Test12= 4.31D-15 1.04D-09 XBig12= 3.93D-07 5.73D-05. 28 vectors produced by pass 4 Test12= 4.31D-15 1.04D-09 XBig12= 6.98D-12 2.64D-07. 3 vectors produced by pass 5 Test12= 4.31D-15 1.04D-09 XBig12= 5.83D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.465 -0.487 93.867 -0.030 -0.683 88.263 161.871 0.463 154.286 0.071 -2.079 151.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.700S Mon May 1 23:10:44 2017 -13.96797 -9.90797 -9.90792 -9.88615 -9.88506 -9.88433 -9.88315 -9.88276 -9.87949 -9.87674 -0.81015 -0.72011 -0.69652 -0.67434 -0.62648 -0.58621 -0.55003 -0.52555 -0.51041 -0.50720 -0.42853 -0.41500 -0.39938 -0.39473 -0.38835 -0.36872 -0.35778 -0.34632 -0.34113 -0.33446 -0.31978 -0.30514 -0.30360 -0.29585 -0.28784 -0.28140 -0.27680 -0.27475 -0.26924 -0.26096 -0.15765 0.07217 0.08839 0.09284 0.09507 0.10778 0.11050 0.12538 0.13054 0.14088 0.14837 0.15480 0.15720 0.16012 0.17322 0.17501 0.17651 0.18112 0.18181 0.18709 0.19230 0.20051 0.20325 0.21301 0.22092 0.22767 0.23415 0.23537 0.24607 0.24926 0.25628 0.27364 0.28126 0.28387 0.29246 0.29568 0.31102 0.31230 0.31926 0.32468 0.33494 0.33783 0.35572 0.36248 0.38057 0.38158 0.39928 0.42150 0.44345 0.45977 0.46810 0.48722 0.49565 0.51111 0.52921 0.53924 0.55675 0.64055 0.66994 0.78310 0.81189 0.84323 0.86047 0.87092 0.90239 0.94079 0.97166 0.98032 0.98319 0.99331 1.00612 1.01360 1.02238 1.03514 1.07616 1.08587 1.08659 1.08862 1.12124 1.12875 1.13080 1.15271 1.17259 1.17445 1.18296 1.19686 1.21411 1.23976 1.29778 1.35564 1.47203 1.58567 22.48937 22.53375 22.57513 22.60874 22.62314 22.65034 22.66093 22.67713 22.68885 31.53094 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 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 H H -0.277710 -0.358144 -0.390045 -0.348138 -0.375109 -0.355515 -0.325953 -0.377083 -0.695484 -0.680945 0.185946 0.184714 0.177605 0.215989 0.185299 0.188898 0.174832 0.206449 0.193805 0.194850 0.232759 0.168350 0.202023 0.219804 0.183704 0.214976 0.209298 0.210207 0.207336 0.209172 0.218110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.044951 0.012516 0.003549 0.026059 0.006173 0.033139 0.044420 0.026425 -0.061004 -0.046327 0.00000 -6.16469788e-04 1.54831436e-01 3.58664256e-01 1.40464817e+02 -4.86623041e-01 9.38671160e+01 -2.96922135e-02 -6.82502563e-01 8.82633774e+01 -4.6655 0.0004 0.0009 0.0010 7.7271 30.8095 41.0970 50.1314 61.4457 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 31.0077 49.6029 60.6025 74.0857 106.3356 124.4192 127.7552 147.0693 158.0114 220.4743 222.0265 225.4462 236.3572 347.2681 398.8657 461.0885 508.1723 685.1256 726.4397 745.5378 756.5824 799.4965 881.3772 886.0279 890.6363 901.1691 981.8614 994.6740 1025.7856 1032.1565 1061.6866 1074.6795 1080.6843 1098.1688 1117.4519 1134.8158 1145.1069 1182.9463 1201.5508 1227.6068 1239.6235 1254.2889 1274.3620 1281.0525 1286.4869 1289.2490 1293.3965 1306.2325 1336.3689 1353.6856 1357.8833 1386.1855 1388.3413 1394.0153 1450.4021 1465.4882 1465.5129 1471.5164 1473.3368 1476.1001 1477.5093 1480.0991 1482.6484 1488.4096 1491.5982 1499.3747 2832.3318 2841.7904 2952.3834 2954.1709 2960.3128 2967.0123 2968.8700 2972.1195 2974.0424 2988.9898 2990.1787 2992.2925 3005.3552 3027.0740 3035.2068 3044.6047 3068.4332 3070.5737 3071.3437 3075.4687 3411.5419 3.4027 3.3846 1.5198 2.9703 1.6120 2.3557 3.1441 1.9068 2.1937 1.1657 3.9904 1.1349 2.8898 2.8633 3.4749 2.8981 3.3207 1.2973 1.0659 1.0950 1.0795 1.1547 1.1704 1.9062 1.2995 1.5397 1.7054 1.8744 3.2492 2.6858 2.7704 2.5003 2.0752 1.4550 1.8434 2.4014 4.1874 1.9627 1.5657 1.3061 1.3272 1.2983 1.1321 1.0853 1.1889 1.1488 1.0892 1.3375 1.4154 1.5620 1.6199 1.3063 1.2175 1.3886 1.2085 1.0737 1.0666 1.0667 1.0646 1.0424 1.0431 1.0733 1.0695 1.0874 1.0940 1.0860 1.0717 1.0712 1.0591 1.0618 1.0623 1.0656 1.0596 1.0364 1.0366 1.0967 1.0842 1.0823 1.1001 1.1025 1.0979 1.1024 1.1006 1.1008 1.0993 1.0991 1.0737 0.0019 0.0049 0.0033 0.0096 0.0107 0.0215 0.0302 0.0243 0.0323 0.0334 0.1159 0.0340 0.0951 0.2034 0.3257 0.3630 0.5052 0.3588 0.3314 0.3586 0.3641 0.4349 0.5357 0.8817 0.6074 0.7367 0.9687 1.0926 2.0144 1.6858 1.8399 1.7013 1.4279 1.0338 1.3562 1.8221 3.2351 1.6182 1.3318 1.1597 1.2016 1.2034 1.0832 1.0494 1.1593 1.1251 1.0735 1.3445 1.4893 1.6865 1.7598 1.4789 1.3826 1.5899 1.4979 1.3586 1.3497 1.3609 1.3616 1.3382 1.3416 1.3854 1.3852 1.4193 1.4340 1.4385 5.0652 5.0970 5.4390 5.4596 5.4850 5.5272 5.5027 5.3938 5.4021 5.7730 5.7117 5.7094 5.8543 5.9521 5.9592 6.0210 6.1056 6.1148 6.1096 6.1251 7.3630 0.1201 0.1270 0.2688 0.0785 0.8869 0.7958 0.2444 1.5265 2.2841 0.2459 0.1284 0.0198 0.2192 1.8404 0.0641 2.5970 1.6927 96.8135 13.3385 0.3645 7.6030 2.7503 1.9166 1.4557 4.3842 4.8360 0.8781 1.4954 0.6993 0.0115 1.1848 0.6443 1.7178 34.9049 1.9501 0.5656 55.0031 1.4959 0.5870 7.0003 0.2057 0.8805 0.7693 0.5806 2.2012 0.2291 1.1863 1.9342 3.0808 1.8670 8.0020 8.2742 11.8855 4.0057 31.3708 0.4952 0.0034 5.6655 1.4816 12.3831 12.7807 0.6886 3.4976 22.4079 4.5926 8.1169 46.1169 186.1694 0.6293 1.0234 21.3714 23.0696 121.5169 39.6279 32.4858 0.2436 2.4301 91.6323 0.4441 8.2315 10.8609 117.9989 94.4673 87.7854 55.2729 51.3923 3.0094 7 6 6 6 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