Gaussian 09 GINC-KIMIK2073 CBGUSER 000212249 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 1 1 AuxInfo=1/0/N:6,7,16,14,15,12,13,8,4,5,9,11,10,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.4,16.1/rA:36OO1N4CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s8;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2286.inp" -scrdir="/scratch/" chk=000212249.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 000212249 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 16 16 14 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 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 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 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 9 31 10 4 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 10 27 28 29 30 11 12 13 14 32 15 33 16 34 16 35 36 1.4642 0.989 1.2865 1.5433 1.5571 1.5325 1.5287 1.5373 1.1057 1.1012 1.5305 1.1039 1.1031 1.1015 1.0999 1.0985 1.1008 1.0989 1.1011 1.5622 1.1025 1.1073 1.1074 1.1091 1.4877 1.4238 1.4249 1.4095 1.0955 1.407 1.0947 1.415 1.0947 1.4166 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 9 4 4 4 5 5 6 3 3 3 8 8 17 3 3 3 9 9 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 10 10 27 1 1 1 5 5 29 2 2 8 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 31 5 6 7 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 5 29 30 29 30 30 8 11 11 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 111.007 109.6038 110.6412 110.9914 109.8446 106.5878 109.0859 115.8822 107.3663 105.835 108.467 110.1287 108.9611 116.4835 106.5775 105.6933 108.4087 110.3453 109.0949 108.6094 108.62 108.1353 109.7306 110.0937 111.5783 109.2267 109.9324 108.6377 110.0341 110.0515 108.9381 109.2966 111.5293 112.894 110.0842 105.9657 106.8997 108.3924 111.2249 111.8263 111.5657 105.9401 107.7948 118.9677 122.3492 118.6606 122.7677 117.992 119.2378 120.2652 121.0045 118.7299 120.3509 118.465 121.1841 120.0199 120.0588 119.9212 119.9927 120.0158 119.9915 120.1328 119.8815 119.9857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 31 31 31 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 27 27 28 28 2 2 8 8 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 29 30 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 27 28 10 27 28 10 27 28 1 29 30 1 29 30 1 29 30 2 11 2 11 2 11 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 -166.4165 70.5807 -49.9972 -175.2151 -53.8409 62.4274 63.5035 -175.1223 -58.8539 -57.7475 63.6267 179.895 -41.0618 80.0313 -163.9813 80.6986 -158.2084 -42.2209 -161.2522 -40.1591 75.8283 -174.9138 -55.6161 65.6307 63.9473 -176.755 -55.5082 -52.5424 66.7554 -171.9978 -46.5638 74.2606 -166.6195 72.7283 -166.4473 -47.3274 -168.7245 -47.9 71.2199 148.0609 -89.9839 30.4017 27.2771 149.2323 -90.3821 -91.8829 30.0723 150.4579 -55.6252 67.1712 -175.7871 -175.7425 -52.9462 64.0955 64.8425 -172.3611 -55.3194 -16.308 165.3781 -139.1289 42.5572 105.6226 -72.6913 -177.1809 2.2342 1.073 -179.512 179.4304 -0.3297 0.0223 -179.7377 -179.6543 0.3439 -0.2179 179.7802 0.1991 -179.9244 179.9646 -0.1589 0.191 -179.8253 -179.8071 0.1765 -0.2276 179.7643 179.8957 -0.1123 0.0324 -179.9596 -179.9513 0.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8274 LenP2D= 26828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.00D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00273 0.00349 0.00383 0.00570 0.00842 0.00947 0.01569 0.01774 0.01863 0.01879 0.01895 0.01908 0.01920 0.01932 0.01945 0.03315 0.03393 0.03555 0.04429 0.04591 0.04738 0.04893 0.05038 0.05163 0.05229 0.05592 0.05692 0.05820 0.05920 0.05949 0.06250 0.08649 0.08845 0.08918 0.10898 0.12469 0.12569 0.12664 0.13591 0.14573 0.14731 0.15731 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16019 0.16036 0.16047 0.20097 0.21961 0.22002 0.22057 0.22176 0.23421 0.23610 0.25623 0.26790 0.27176 0.28147 0.28447 0.28659 0.29234 0.29555 0.31575 0.32687 0.32877 0.32910 0.33036 0.33251 0.33345 0.33395 0.33513 0.33560 0.33587 0.33630 0.33666 0.33720 0.33801 0.34174 0.34228 0.34278 0.34283 0.34293 0.36444 0.36913 0.39016 0.39605 0.41868 0.42515 0.43086 0.43547 0.44311 0.49699 0.63720 RFO step: Lambda=-2.28202367D-08. 1 2 0.00031835 0.00000005 0.00000009 0.00000008 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 R33 R34 R35 R36 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 A58 A59 A60 A61 A62 A63 A64 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.76692 1.86887 2.39579 2.91653 2.94257 2.89614 2.88875 2.90525 2.08963 2.08084 2.89228 2.08614 2.08449 2.08153 2.07856 2.07598 2.08029 2.07672 2.08076 2.94782 2.08340 2.09259 2.09261 2.09593 2.80689 2.69156 2.69353 2.66296 2.07007 2.65831 2.06868 2.67488 2.06855 2.67742 2.06834 2.06946 1.93740 1.91299 1.93115 1.93714 1.91703 1.86035 1.90386 2.02272 1.87404 1.84709 1.89313 1.92203 1.90150 2.03299 1.86021 1.84472 1.89212 1.92587 1.90398 1.89562 1.89588 1.88724 1.91511 1.92161 1.94729 1.90635 1.91866 1.89608 1.92041 1.92080 1.90138 1.90641 1.94691 1.97085 1.92116 1.85016 1.86558 1.89172 1.94136 1.95165 1.94727 1.84894 1.88140 2.07328 2.13403 2.07549 2.14282 2.05894 2.08138 2.09866 2.11231 2.07221 2.10038 2.06764 2.11517 2.09485 2.09526 2.09307 2.09416 2.09466 2.09436 2.09694 2.09225 2.09400 -2.90685 1.22941 -0.87513 -3.05868 -0.94002 1.08901 1.10781 -3.05673 -1.02769 -1.00841 1.11024 3.13928 -0.71628 1.39727 -2.86160 1.40891 -2.76072 -0.73642 -2.81402 -0.70047 1.32384 -3.05106 -0.96891 1.14712 1.11781 -3.08322 -0.96719 -0.91528 1.16688 -3.00028 -0.81467 1.29403 -2.91007 1.26744 -2.90705 -0.82796 -2.94684 -0.83815 1.24094 2.58521 -1.57024 0.53126 0.47679 2.60452 -1.57716 -1.60263 0.52510 2.62660 -0.97086 1.17249 -3.06790 -3.06741 -0.92407 1.11873 1.13169 -3.00815 -0.96535 -0.28080 2.88988 -2.42398 0.74669 1.84764 -1.26487 -3.09330 0.03822 0.01815 -3.13352 3.13177 -0.00579 0.00037 -3.13719 -3.13563 0.00593 -0.00375 3.13782 0.00345 -3.14032 3.14110 -0.00267 0.00328 -3.13858 -3.13828 0.00304 -0.00394 3.13751 3.13982 -0.00191 0.00057 -3.14088 -3.14075 0.00099 0.00000 0.00000 -0.00008 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00009 -0.00004 -0.00009 0.00000 0.00001 0.00000 0.00010 0.00011 0.00010 0.00001 0.00002 0.00001 0.00022 0.00022 0.00027 0.00014 0.00014 0.00018 0.00019 0.00020 0.00024 -0.00012 -0.00012 -0.00011 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00014 0.00013 0.00015 0.00013 0.00012 0.00015 0.00016 0.00015 0.00018 0.00021 0.00016 0.00018 0.00021 0.00016 0.00018 0.00014 0.00009 0.00011 -0.00013 -0.00008 -0.00013 -0.00008 -0.00015 -0.00010 -0.00006 -0.00001 -0.00012 -0.00007 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 2.76692 1.86887 2.39565 2.91653 2.94250 2.89615 2.88876 2.90521 2.08963 2.08085 2.89225 2.08614 2.08449 2.08153 2.07856 2.07599 2.08029 2.07672 2.08076 2.94783 2.08342 2.09258 2.09261 2.09593 2.80692 2.69155 2.69353 2.66298 2.07008 2.65832 2.06867 2.67486 2.06856 2.67742 2.06834 2.06946 1.93740 1.91291 1.93114 1.93719 1.91700 1.86038 1.90391 2.02272 1.87404 1.84711 1.89313 1.92201 1.90148 2.03290 1.86024 1.84471 1.89215 1.92589 1.90401 1.89560 1.89589 1.88725 1.91512 1.92161 1.94729 1.90636 1.91866 1.89610 1.92040 1.92079 1.90138 1.90637 1.94694 1.97084 1.92116 1.85018 1.86559 1.89167 1.94136 1.95170 1.94726 1.84895 1.88141 2.07327 2.13412 2.07541 2.14279 2.05900 2.08136 2.09868 2.11229 2.07221 2.10038 2.06763 2.11518 2.09485 2.09528 2.09306 2.09417 2.09466 2.09435 2.09693 2.09224 2.09402 -2.90694 1.22937 -0.87522 -3.05867 -0.94001 1.08901 1.10791 -3.05661 -1.02759 -1.00840 1.11026 3.13929 -0.71606 1.39750 -2.86134 1.40905 -2.76058 -0.73623 -2.81383 -0.70027 1.32408 -3.05118 -0.96903 1.14702 1.11782 -3.08321 -0.96717 -0.91531 1.16685 -3.00030 -0.81464 1.29405 -2.91005 1.26741 -2.90708 -0.82800 -2.94687 -0.83818 1.24090 2.58535 -1.57011 0.53141 0.47693 2.60465 -1.57701 -1.60247 0.52525 2.62678 -0.97065 1.17265 -3.06773 -3.06720 -0.92390 1.11891 1.13183 -3.00805 -0.96524 -0.28093 2.88980 -2.42412 0.74661 1.84748 -1.26498 -3.09337 0.03820 0.01803 -3.13359 3.13181 -0.00578 0.00036 -3.13723 -3.13566 0.00591 -0.00373 3.13784 0.00344 -3.14033 3.14112 -0.00265 0.00327 -3.13858 -3.13830 0.00304 -0.00392 3.13750 3.13985 -0.00191 0.00056 -3.14086 -3.14077 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000009 0.002484 0.000318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.270361e-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 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 9 31 10 4 5 6 7 8 17 18 9 19 20 21 22 23 24 25 26 10 27 28 29 30 11 12 13 14 32 15 33 16 34 16 35 36 1.4642 0.989 1.2678 1.5434 1.5571 1.5326 1.5287 1.5374 1.1058 1.1011 1.5305 1.1039 1.1031 1.1015 1.0999 1.0986 1.1008 1.099 1.1011 1.5599 1.1025 1.1074 1.1074 1.1091 1.4853 1.4243 1.4254 1.4092 1.0954 1.4067 1.0947 1.4155 1.0946 1.4168 1.0945 1.0951 -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 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 A58 A59 A60 A61 A62 A63 A64 9 4 4 4 5 5 6 3 3 3 8 8 17 3 3 3 9 9 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 10 10 27 1 1 1 5 5 29 2 2 8 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 31 5 6 7 6 7 7 8 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 5 29 30 29 30 30 8 11 11 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 111.0049 109.6063 110.6465 110.99 109.8379 106.5905 109.0832 115.8934 107.3748 105.8303 108.4683 110.1241 108.948 116.4819 106.5822 105.6945 108.4103 110.3442 109.0897 108.6109 108.6261 108.1306 109.7278 110.1004 111.5717 109.2258 109.9311 108.6373 110.0311 110.054 108.9413 109.2291 111.55 112.9215 110.0741 106.0066 106.8899 108.3875 111.2318 111.8215 111.5704 105.9365 107.7961 118.7902 122.2707 118.917 122.7747 117.9687 119.2541 120.2442 121.0265 118.729 120.3426 118.4672 121.1902 120.0262 120.0497 119.924 119.9867 120.0152 119.9981 120.1456 119.8768 119.9776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 31 31 31 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 27 27 28 28 2 2 8 8 10 10 13 13 10 10 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 29 30 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 27 28 10 27 28 10 27 28 1 29 30 1 29 30 1 29 30 2 11 2 11 2 11 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 -166.5505 70.4397 -50.1413 -175.2492 -53.8594 62.3956 63.4728 -175.1375 -58.8824 -57.7775 63.6122 179.8673 -41.0398 80.0579 -163.9578 80.7244 -158.1779 -42.1935 -161.2316 -40.1339 75.8505 -174.8131 -55.5144 65.7253 64.0458 -176.6555 -55.4157 -52.4417 66.857 -171.9033 -46.677 74.1423 -166.7349 72.619 -166.5617 -47.4389 -168.8416 -48.0223 71.1005 148.1216 -89.9684 30.4389 27.3182 149.2282 -90.3645 -91.824 30.086 150.4933 -55.6262 67.1785 -175.7779 -175.7499 -52.9451 64.0984 64.8411 -172.3541 -55.3106 -16.0885 165.5778 -138.8841 42.7822 105.8618 -72.4719 -177.2332 2.1897 1.0397 -179.5374 179.437 -0.3317 0.0211 -179.7475 -179.6586 0.3399 -0.2147 179.7838 0.1977 -179.9269 179.9716 -0.153 0.1882 -179.8275 -179.8102 0.1741 -0.2258 179.766 179.8987 -0.1096 0.0325 -179.9592 -179.9518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,16,14,15,12,13,8,4,5,9,11,10,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.4,16.1/rA:36OO1N4CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s8;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634334 0.000000 2.984243 4.096494 0.000000 3.256766 2.736990 1.543347 0.000000 2.429101 4.861339 1.557126 2.533608 0.000000 2.968468 5.178394 1.532532 2.529453 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35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85958 0.93854 0.91555 1.31825 1.16704 0.96479 0.50872 0.44806 0.22894 1.13258 0.85912 0.97693 0.88219 1.31411 1.04383 0.99243 0.44035 0.27854 0.31591 1.15950 0.83081 0.83022 0.78788 0.99254 0.99229 0.98997 0.19440 0.17353 0.15090 1.17434 0.81406 0.73057 0.68022 0.78947 0.84431 0.98965 -0.00170 0.08312 0.25850 1.17439 0.81407 0.73986 0.62355 0.77736 0.88808 0.94719 0.09186 0.11040 0.14525 1.17429 0.81416 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4.083737 0.000000 3.256352 2.721714 1.543360 0.000000 2.429030 4.852985 1.557140 2.533669 0.000000 2.968613 5.161979 1.532572 2.529577 2.528474 0.000000 4.445530 4.358613 1.528659 2.531594 2.474024 2.493488 0.000000 4.536591 2.438352 2.611110 1.537394 3.949753 3.128667 3.078171 0.000000 1.464192 5.052500 2.625388 2.930839 1.530531 3.306723 3.871059 4.439088 0.000000 5.574150 1.267800 3.872535 2.525194 4.975422 4.639998 4.169076 1.559918 5.285781 0.000000 6.826525 2.413383 5.181131 3.899565 6.395485 5.715170 5.379408 2.623037 6.690668 1.485340 0.000000 7.248628 3.708357 5.580609 4.502951 6.964801 5.759371 5.755821 3.015424 7.341317 2.554483 1.424310 0.000000 7.889426 2.837232 6.362090 5.003976 7.439649 7.041507 6.508077 3.917133 7.636829 2.494734 1.425354 2.458555 0.000000 8.584533 4.869601 6.980371 5.907006 8.373697 7.089828 7.099123 4.424538 8.724760 3.836021 2.456897 1.409178 2.830762 0.000000 9.128337 4.243479 7.617050 6.294756 8.770042 8.162387 7.719925 5.079707 8.971821 3.795208 2.456885 2.832170 1.406715 2.454651 0.000000 9.438613 5.084263 7.885007 6.676244 9.183501 8.184995 7.977973 5.285130 9.456837 4.319333 2.834894 2.446555 2.445100 1.415485 1.416827 0.000000 3.762905 2.175075 2.150346 1.105785 2.679671 3.466087 2.770161 2.159493 3.026657 2.508248 3.992582 4.886627 4.854517 6.255974 6.229127 6.827199 0.000000 2.542134 3.218287 2.126415 1.101134 2.726347 2.700510 3.449857 2.177374 2.548670 3.039769 4.300971 4.858200 5.361894 6.217707 6.615543 6.981579 1.796108 0.000000 3.377991 4.705849 2.150471 2.900772 1.103936 3.428220 2.495103 4.272562 2.151377 5.051994 6.513917 7.238514 7.425504 8.637661 8.793023 9.332322 2.628637 3.315604 0.000000 2.724557 5.882115 2.137919 3.441244 1.103063 2.565370 2.786873 4.727226 2.175583 5.902131 7.272924 7.707953 8.389608 9.107073 9.688067 10.008886 3.725720 3.605917 1.797756 0.000000 3.491782 6.078189 2.153969 3.474924 2.777973 1.101501 2.649739 4.092743 3.762735 5.598690 6.670371 6.664665 8.001198 7.968341 9.112533 9.099949 4.283949 3.720265 3.618958 2.369936 0.000000 3.842036 5.038771 2.153005 2.713505 3.478412 1.099929 2.769776 2.718119 4.240863 4.276997 5.130663 4.956101 6.521715 6.224697 7.527775 7.402452 3.738704 2.995051 4.260757 3.614548 1.800301 0.000000 2.164322 5.454645 2.145567 2.790295 2.696876 1.098564 3.435154 3.545604 2.942242 4.976254 6.044845 6.108959 7.337700 7.419806 8.456496 8.493938 3.746449 2.503716 3.749314 2.757046 1.803293 1.818026 0.000000 4.927676 3.833371 2.157990 2.659813 2.799376 3.443096 1.100841 3.211644 4.085666 3.912902 5.175218 5.781866 6.125799 7.104897 7.386504 7.814508 2.449193 3.674203 2.400099 3.344112 3.706847 3.698162 4.272678 0.000000 5.098951 4.492146 2.165602 2.891824 3.435991 2.635206 1.098953 2.874801 4.746531 4.029142 5.009727 5.159563 6.215183 6.433862 7.306070 7.401760 3.316340 3.838965 3.577121 3.682191 2.812118 2.465426 3.686344 1.802309 0.000000 4.690712 5.406323 2.150584 3.465956 2.572093 2.807024 1.101090 4.139269 4.094994 5.267773 6.474906 6.800444 7.602690 8.127076 8.807592 9.040664 3.683406 4.251458 2.556205 2.460799 2.518295 3.274013 3.734707 1.804311 1.790435 0.000000 4.554531 3.246125 3.134140 2.196412 4.483830 3.144123 3.820281 1.102489 4.801072 2.197592 2.800665 2.769438 4.172222 4.110735 5.157743 5.133947 3.042355 2.381958 5.012340 5.156369 4.164188 2.529953 3.361562 4.163881 3.499357 4.795187 0.000000 5.192890 3.023871 2.740399 2.217183 4.218300 3.188436 2.661622 1.107351 5.027493 2.147606 2.943505 3.101011 4.246634 4.444817 5.306147 5.387893 2.744356 3.074982 4.454446 4.848827 3.952621 2.612455 3.892619 2.851797 2.124540 3.699781 1.775133 0.000000 2.131770 4.314179 2.969355 2.707390 2.194304 3.889040 4.167266 4.180437 1.107359 4.724346 6.128868 6.939000 6.929473 8.292361 8.281632 8.887760 2.526155 2.261456 2.466736 3.103076 4.535970 4.654726 3.564660 4.146599 5.007934 4.607236 4.618710 4.912821 0.000000 2.140397 5.948488 3.527419 3.982310 2.122465 4.181657 4.582487 5.508341 1.109116 6.299445 7.729237 8.427420 8.617285 9.812701 9.973322 10.513214 3.934734 3.646611 2.455027 2.423539 4.426450 5.191663 3.816437 4.734580 5.548037 4.597578 5.906399 6.045300 1.790845 0.000000 0.988964 6.202830 3.952305 4.058104 3.296498 3.907975 5.416247 5.304465 2.039607 6.218775 7.426965 7.875504 8.414697 9.169592 9.632716 9.973113 4.481256 3.203579 4.146569 3.560960 4.409896 4.730212 3.006128 5.843191 6.077721 5.652727 5.247915 6.050983 2.491345 2.381438 0.000000 6.723399 4.071155 5.025381 4.157134 6.488318 4.969977 5.233306 2.655372 6.943341 2.810182 2.199327 1.095436 3.460365 2.160957 3.927432 3.430734 4.756703 4.505707 6.881663 7.118501 5.827586 4.070152 5.345804 5.456277 4.551659 6.216718 2.176799 2.616836 6.696819 8.041816 7.396856 0.000000 7.858238 2.482895 6.423502 5.027782 7.318821 7.298519 6.573823 4.220152 7.441716 2.666769 2.171976 3.442151 1.094698 3.925248 2.184539 3.445748 4.648453 5.381950 7.179432 8.331103 8.253540 6.926888 7.570992 6.042651 6.445992 7.650315 4.659737 4.632220 6.632223 8.345011 8.343147 4.357276 0.000000 9.084149 5.839377 7.502867 6.562345 8.956643 7.410521 7.607848 5.055645 9.348741 4.725176 3.449287 2.174591 3.925379 1.094632 3.445459 2.178919 7.036687 6.845352 9.301863 9.601894 8.227278 6.454377 7.740401 7.736420 6.843168 8.580365 4.587926 4.976689 9.009329 10.450525 9.675684 2.483891 5.019877 0.000000 9.978426 4.897403 8.529203 7.171927 9.604477 9.158882 8.612183 6.048479 9.753404 4.665894 3.448873 3.926680 2.171912 3.445646 1.094518 2.180831 6.993733 7.476090 9.555649 10.560665 10.114311 8.567182 9.437046 8.189954 8.249465 9.696926 6.183283 6.296145 8.991010 10.715703 10.441561 5.021906 2.521177 4.348371 0.000000 10.478016 6.155626 8.951108 7.759925 10.267236 9.195246 9.020239 6.353453 10.534789 5.414363 3.930004 3.437386 3.436472 2.178809 2.181102 1.095112 7.922255 8.044935 10.423541 11.078947 10.094939 8.372092 9.497020 8.866908 8.400199 10.070802 6.148655 6.418830 9.964563 11.594906 10.993754 4.329860 4.352629 2.507059 2.511240 0.000000 1.2018224 0.2009263 0.1945052 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8276 LenP2D= 26833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.00D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.107686058372 -711.202613573594 -0.094927515222 -711.282066403608 -0.079452830014 -710.676848626223 0.605217777385 -711.341576976617 -0.664728350393 -711.393488498814 -0.051911522197 -711.396636869959 -0.003148371145 -711.397194217905 -0.000557347945 -711.397217421349 -0.000023203445 -711.397227007338 -0.000009585988 -711.397447840331 -0.000220832994 -711.397447689761 0.000000150570 -711.397447990321 -0.000000300560 -711.397448142945 -0.000000152624 -711.397448178449 -0.000000035504 -711.397448179033 -0.000000000584 -711.397448179188 -0.000000000155 -711.397448179194 -0.000000000006 -711.397448179 18 7.077161531406e+02 -3.813245631459e+03 1.307606974401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79155036e+00 -1.35140075e+00 1.19921565e-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 32 33 34 35 36 8 8 7 6 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 1 -0.000013485 -0.000023836 0.000017477 0.005248594 -0.017148783 0.012265652 -0.000036878 -0.000018228 0.000011856 0.000015932 0.000254830 -0.000112953 0.000002118 0.000036308 0.000008336 -0.000028764 0.000011045 -0.000019387 -0.000025097 0.000015296 -0.000027518 0.000658516 0.001949232 -0.001258833 0.000039788 0.000019291 -0.000008122 -0.003839475 0.013201691 -0.009372252 -0.002640498 0.001624344 -0.001430804 0.000178204 -0.000764275 0.000488715 0.000596503 0.000505878 -0.000241384 -0.000604588 -0.000195092 0.000031698 -0.000194188 0.000268759 -0.000197588 0.000273106 0.000082985 -0.000023265 0.000107195 0.000080070 -0.000050786 0.000017036 0.000007739 -0.000019645 0.000000019 -0.000000098 0.000006579 -0.000001665 -0.000001151 0.000002924 0.000023896 -0.000003760 0.000009208 0.000008261 -0.000027845 0.000020171 -0.000018118 0.000012182 0.000011867 -0.000002034 0.000003983 0.000003341 0.000011905 -0.000010427 -0.000007107 0.000003309 -0.000007361 0.000008348 0.000121665 0.000152466 -0.000030191 0.000055314 0.000010197 -0.000070746 -0.000003370 0.000001170 0.000001268 0.000001358 -0.000006170 -0.000000831 0.000025016 0.000001240 -0.000003695 0.000163698 0.000004080 0.000009770 -0.000026194 -0.000040884 0.000018897 -0.000065956 0.000007020 -0.000020205 -0.000044399 -0.000003915 -0.000011008 -0.000006721 0.000002016 -0.000009785 0.017148783 0.002668007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -711.397852061935 -711.397865995916 -0.000013933981 -711.397865880484 0.000000115433 -711.397866076021 -0.000000195538 -711.397866102579 -0.000000026557 -711.397866108840 -0.000000006262 -711.397866109124 -0.000000000283 -711.397866109136 -0.000000000013 -711.397866109134 0.000000000003 -711.397866109 9 7.077780723517e+02 -3.814965609813e+03 1.308425554215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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 V V V V V V V V V V V V V V V V V V V V V -18.908496 -18.869752 -14.275081 -10.107962 -10.106053 -10.102229 -10.093860 -10.087645 -10.080001 -10.049138 -10.024916 -10.019849 -10.011835 -10.009698 -10.009590 -10.006018 -1.082019 -1.067993 -1.064486 -0.883857 -0.863914 -0.851427 -0.823028 -0.802201 -0.780562 -0.773907 -0.741504 -0.693080 -0.670075 -0.647840 -0.634788 -0.616313 -0.611699 -0.600764 -0.593795 -0.571984 -0.557123 -0.551277 -0.527650 -0.524902 -0.521555 -0.512348 -0.507537 -0.500050 -0.498392 -0.494333 -0.490881 -0.482496 -0.477064 -0.472259 -0.455204 -0.443900 -0.426550 -0.417434 -0.413699 -0.401076 -0.370395 -0.334543 -0.330064 -0.323536 -0.204355 -0.140222 -0.131036 -0.109780 -0.098051 -0.080406 -0.074273 -0.071825 -0.064138 -0.051820 -0.035261 -0.033912 -0.020196 -0.014841 -0.009902 -0.002479 0.003240 0.005963 0.013929 0.019752 0.024771 0.037457 0.041614 0.048142 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22.576511 22.585950 22.672137 31.309007 41.326660 41.430216 29.119074 29.116983 22.050296 15.955920 15.956902 15.959365 15.955895 15.956601 15.955364 15.954864 15.953520 15.954506 15.955845 15.954281 15.955450 15.955478 2.189981 2.394833 2.352583 1.520889 1.486054 1.522391 1.429066 1.578890 1.606348 1.560576 1.557709 1.567111 1.543516 1.452027 1.325342 1.252996 1.223332 1.412598 1.398494 1.188225 1.163352 1.117884 1.310824 1.185582 1.278213 1.347095 1.482766 1.219143 1.338033 1.331436 1.423274 1.356219 1.239238 1.474934 1.735815 1.294612 2.098668 1.348011 1.462867 1.411990 2.190468 1.278501 1.200120 2.326684 1.785110 1.390988 1.797576 1.637340 1.621586 1.554670 1.625721 1.538523 1.852825 1.392754 1.082302 1.342779 1.331478 1.472050 1.154307 1.268594 1.256742 1.606591 1.218758 1.269355 1.382902 1.518249 1.268576 1.390214 1.301216 1.531630 1.462582 1.454679 1.391778 1.533762 1.834421 1.444876 1.625035 1.078058 1.344246 1.458569 1.707510 1.488937 1.332234 1.698846 1.463001 1.375794 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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 O O N C 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 H -0.481776 -0.235973 -0.102011 -0.362544 -0.312004 -0.586832 -0.577616 -0.570446 -0.339978 0.125976 0.293797 -0.328390 -0.325173 -0.241339 -0.219999 -0.206664 0.309259 0.297568 0.270768 0.271158 0.249050 0.265976 0.331424 0.282226 0.259344 0.270068 0.269216 0.245478 0.241952 0.247162 0.393521 0.228955 0.283762 0.246792 0.253296 0.253996 1.00000 -10.10223 -10.09386 -10.08764 -10.08000 -10.04914 -10.02492 -10.01985 -10.01184 -10.00970 -10.00959 -10.00602 -1.08202 -1.06799 -1.06449 -0.88386 -0.86391 -0.85143 -0.82303 -0.80220 -0.78056 -0.77391 -0.74150 -0.69308 -0.67007 -0.64784 -0.63479 -0.61631 -0.61170 -0.60076 -0.59379 -0.57198 -0.55712 -0.55128 -0.52765 -0.52490 -0.52155 -0.51235 -0.50754 -0.50005 -0.49839 -0.49433 -0.49088 -0.48250 -0.47706 -0.47226 -0.45520 -0.44390 -0.42655 -0.41743 -0.41370 -0.40108 -0.37039 -0.33454 -0.33006 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.90850 -18.86975 -14.27508 -10.10796 -10.10605 -10.10223 -10.09386 -10.08764 -10.08000 -10.04914 -10.02492 -10.01985 -10.01184 -10.00970 -10.00959 -10.00602 -1.08202 -1.06799 -1.06449 -0.88386 -0.86391 -0.85143 -0.82303 -0.80220 -0.78056 -0.77391 -0.74150 -0.69308 -0.67007 -0.64784 -0.63479 -0.61631 -0.61170 -0.60076 -0.59379 -0.57198 -0.55712 -0.55128 -0.52765 -0.52490 -0.52155 -0.51235 -0.50754 -0.50005 -0.49839 -0.49433 -0.49088 -0.48250 -0.47706 -0.47226 -0.45520 -0.44390 -0.42655 -0.41743 -0.41370 -0.40108 -0.37039 -0.33454 -0.33006 -0.32354 -0.20436 -0.14022 -0.13104 -0.10978 -0.09805 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-0.18129 0.05802 -0.34694 -0.52340 0.01936 0.88639 -1.09309 -1.19062 1.39313 0.30925 -1.33768 -0.33175 0.73648 0.47501 0.35860 0.32457 -0.32171 0.22374 0.33632 0.38691 -0.37768 -0.24958 -0.60845 -0.25083 0.28468 1.18208 -1.26473 -3.28044 -0.05096 0.11797 -0.75889 0.24492 -0.78306 -0.49590 0.26874 -0.04953 -0.51347 0.10364 0.32154 0.50738 -0.14136 -0.19721 -0.22069 0.13893 -0.26068 -0.61980 0.25669 0.49132 0.78049 0.03055 -0.24949 0.31951 -0.16113 0.00247 -0.02595 0.05642 -0.04766 0.10709 -0.03360 -0.22525 -2.00528 -1.40780 1.30068 0.36029 -0.18131 2.17199 1.14412 -0.24187 1.21026 1.84856 -0.37258 0.13801 -2.24255 -0.39686 -0.09061 -0.14705 -0.06167 0.00666 0.00317 0.09689 0.00752 -0.03353 0.01372 -0.02260 -0.06605 -0.01715 -0.04186 0.07109 -0.02929 0.00002 0.00106 -0.00688 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85958 0.93855 0.91557 1.31877 1.16643 0.96485 0.50900 0.44765 0.22900 1.13254 0.85914 0.97553 0.87479 1.31560 1.05250 0.99670 0.43561 0.27195 0.31111 1.15950 0.83081 0.83022 0.78798 0.99251 0.99225 0.98999 0.19427 0.17353 0.15091 1.17434 0.81406 0.73053 0.68023 0.78960 0.84464 0.98925 -0.00135 0.08326 0.25801 1.17439 0.81407 0.73984 0.62354 0.77797 0.88770 0.94700 0.09229 0.10997 0.14517 1.17429 0.81416 0.73758 0.73009 0.97201 0.86624 0.83492 0.19020 0.14315 0.12437 1.17430 0.81422 0.73855 0.71242 0.97513 0.91218 0.78568 0.20083 0.17459 0.08958 1.17421 0.81409 0.71719 0.70551 0.84794 0.90832 0.93917 0.09226 0.17405 0.20093 1.17438 0.81426 0.74260 0.63811 0.98079 0.90043 0.71448 0.22264 0.13043 0.02177 1.17465 0.81373 0.78980 0.36998 0.92842 0.79625 0.72613 0.02859 0.10092 0.14250 1.17434 0.81388 0.75135 0.46539 0.88982 0.89027 0.83375 -0.09016 -0.11789 0.10117 1.17439 0.81399 0.75360 0.57016 0.93647 0.87618 0.79417 0.07324 0.14764 0.18922 1.17442 0.81400 0.75801 0.55971 0.91926 0.89092 0.78757 0.04019 0.18015 0.20160 1.17441 0.81409 0.75520 0.53993 0.90942 0.89353 0.80378 -0.01222 0.15378 0.20922 1.17442 0.81412 0.75704 0.54153 0.93096 0.88183 0.79213 0.05659 0.10334 0.16835 1.17447 0.81410 0.76341 0.54097 0.95071 0.86132 0.77232 0.13912 0.03584 0.15491 0.50206 0.18927 0.51088 0.19153 0.50928 0.22013 0.50977 0.21899 0.50861 0.24245 0.51123 0.22241 0.49888 0.16970 0.50694 0.21126 0.50916 0.23129 0.50801 0.22199 0.50986 0.22082 0.50661 0.24838 0.51322 0.24501 0.50880 0.24404 0.47686 0.12963 0.51912 0.25189 0.50913 0.20793 0.51351 0.23993 0.51284 0.23412 0.51279 0.23350 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 33 34 35 36 O O N C 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 H -0.481722 -0.225475 -0.101959 -0.362582 -0.311937 -0.587017 -0.577491 -0.573669 -0.339891 0.129028 0.288085 -0.329072 -0.325821 -0.241143 -0.220323 -0.207168 0.308666 0.297582 0.270590 0.271242 0.248938 0.266364 0.331423 0.281803 0.259549 0.270000 0.269319 0.245010 0.241770 0.247165 0.393506 0.228987 0.282938 0.246563 0.253040 0.253703 1.00000 -3.80739614e+00 -1.32726679e+00 9.72454054e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.6774 -3.3736 0.2472 10.2516 -16.6431 -80.7918 -88.0336 -1.8533 5.6356 3.8835 45.1798 -18.9690 -26.2108 -1.8533 5.6356 3.8835 -55.3454 15.9421 1.9106 -28.4104 41.8091 11.3599 -31.3141 6.6370 9.2559 -38.6960 -4272.1866 -713.6606 -489.5348 -213.5510 -6.9784 -65.0223 33.9403 -91.1777 58.8631 -909.2857 -995.1347 -182.5020 34.9139 -36.7767 -66.5322 0 -711.3978661 3.461E-9 1.295E-5 33.5900415,-14.1029513,-19.4870902,-1.3778588,4.1899549,2.8872693 C01 [X(C13H20N1O2)] -3.4246258 -1.150188 0.0768444 @ 0.000008490 -0.000006617 -0.000002039 0.000005844 -0.000070522 0.000044904 -0.000006796 -0.000004176 -0.000001996 0.000007730 0.000002098 0.000000827 0.000006956 0.000005953 0.000007985 -0.000002536 0.000006625 0.000005608 -0.000004231 0.000001884 -0.000002422 -0.000009832 -0.000005575 -0.000007443 0.000005670 -0.000001340 0.000008013 -0.000023252 0.000080061 -0.000045341 -0.000003112 -0.000008556 -0.000005175 -0.000003818 0.000001558 -0.000007552 0.000005010 0.000002342 -0.000004030 0.000011653 0.000000568 -0.000004519 0.000001766 -0.000006671 -0.000002953 -0.000002629 -0.000010309 -0.000003542 -0.000001120 0.000004221 0.000003959 0.000005205 0.000005667 0.000001515 -0.000000040 0.000003922 0.000001894 0.000000454 0.000001058 0.000006568 -0.000001780 0.000004778 0.000001900 -0.000002347 0.000001793 0.000001221 -0.000000977 0.000002434 0.000005600 -0.000003489 0.000000191 -0.000000864 -0.000004118 0.000002190 -0.000000636 -0.000001421 0.000002179 -0.000000288 0.000006215 -0.000001610 0.000005729 -0.000004344 0.000003540 -0.000000610 0.000004636 0.000002589 0.000002565 0.000000623 0.000003011 0.000000641 0.000004756 0.000002791 0.000003762 -0.000003470 -0.000000904 -0.000001899 0.000000140 -0.000007493 0.000000977 0.000002685 -0.000004733 -0.000003997 0.000000689 -0.000005295 -0.000004109 0.000000789 -0.000007653 -0.000004253 202.1445999999999 AuxInfo=1/0/N:6,7,16,14,15,12,13,8,4,5,9,11,10,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.4,16.1/rA:36OO1N4CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s8;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000212249 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 1 1 AuxInfo=1/0/N:6,7,16,14,15,12,13,8,4,5,9,11,10,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.4,16.1/rA:36OO1N4CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s8;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2901.inp" -scrdir="/scratch/" chk=000212249-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 000212249 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 16 16 14 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 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 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| 0.000174 0.000055 0.095519 0.028742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.707403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.3641219633 200 464 200 60 60 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 36 36 36 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 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,16,14,15,12,13,8,4,5,9,11,10,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.4,16.1/rA:36OO1N4CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s8;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.620938 0.000000 2.984128 4.083737 0.000000 3.256352 2.721713 1.543360 0.000000 2.429030 4.852985 1.557140 2.533669 0.000000 2.968613 5.161979 1.532572 2.529577 2.528474 0.000000 4.445529 4.358613 1.528658 2.531594 2.474023 2.493487 0.000000 4.536591 2.438352 2.611110 1.537394 3.949753 3.128666 3.078171 0.000000 1.464191 5.052500 2.625388 2.930839 1.530532 3.306723 3.871058 4.439088 0.000000 5.574150 1.267799 3.872535 2.525194 4.975422 4.639998 4.169076 1.559918 5.285781 0.000000 6.826525 2.413383 5.181131 3.899565 6.395485 5.715170 5.379409 2.623037 6.690668 1.485340 0.000000 7.248628 3.708357 5.580609 4.502951 6.964802 5.759370 5.755821 3.015424 7.341317 2.554483 1.424311 0.000000 7.889426 2.837232 6.362090 5.003976 7.439649 7.041507 6.508078 3.917134 7.636828 2.494734 1.425354 2.458555 0.000000 8.584534 4.869601 6.980371 5.907005 8.373697 7.089828 7.099124 4.424539 8.724760 3.836021 2.456898 1.409178 2.830762 0.000000 9.128337 4.243478 7.617049 6.294755 8.770042 8.162387 7.719925 5.079707 8.971821 3.795208 2.456884 2.832169 1.406715 2.454651 0.000000 9.438613 5.084263 7.885006 6.676243 9.183501 8.184994 7.977973 5.285130 9.456837 4.319333 2.834894 2.446554 2.445100 1.415485 1.416827 0.000000 3.762905 2.175075 2.150346 1.105786 2.679671 3.466087 2.770161 2.159494 3.026657 2.508248 3.992582 4.886627 4.854518 6.255974 6.229128 6.827200 0.000000 2.542134 3.218287 2.126415 1.101134 2.726348 2.700510 3.449857 2.177374 2.548670 3.039769 4.300971 4.858200 5.361895 6.217707 6.615543 6.981579 1.796108 0.000000 3.377991 4.705849 2.150472 2.900773 1.103936 3.428220 2.495103 4.272562 2.151377 5.051994 6.513918 7.238514 7.425504 8.637661 8.793023 9.332322 2.628637 3.315605 0.000000 2.724556 5.882115 2.137919 3.441244 1.103063 2.565370 2.786872 4.727225 2.175583 5.902131 7.272924 7.707953 8.389608 9.107073 9.688066 10.008885 3.725719 3.605917 1.797755 0.000000 3.491782 6.078189 2.153968 3.474924 2.777973 1.101501 2.649738 4.092742 3.762736 5.598690 6.670371 6.664665 8.001198 7.968341 9.112533 9.099949 4.283949 3.720266 3.618958 2.369936 0.000000 3.842036 5.038771 2.153005 2.713505 3.478412 1.099929 2.769775 2.718119 4.240863 4.276998 5.130664 4.956102 6.521716 6.224698 7.527775 7.402452 3.738704 2.995051 4.260757 3.614548 1.800301 0.000000 2.164322 5.454645 2.145567 2.790296 2.696876 1.098564 3.435154 3.545604 2.942243 4.976254 6.044846 6.108959 7.337701 7.419807 8.456496 8.493938 3.746449 2.503717 3.749315 2.757046 1.803293 1.818026 0.000000 4.927675 3.833371 2.157990 2.659813 2.799375 3.443096 1.100841 3.211644 4.085666 3.912902 5.175218 5.781866 6.125800 7.104898 7.386504 7.814509 2.449193 3.674203 2.400098 3.344111 3.706847 3.698162 4.272678 0.000000 5.098951 4.492146 2.165602 2.891824 3.435991 2.635206 1.098954 2.874801 4.746531 4.029141 5.009727 5.159562 6.215183 6.433862 7.306069 7.401760 3.316339 3.838965 3.577122 3.682191 2.812118 2.465426 3.686344 1.802309 0.000000 4.690712 5.406323 2.150585 3.465957 2.572093 2.807025 1.101090 4.139270 4.094995 5.267774 6.474906 6.800445 7.602691 8.127077 8.807592 9.040664 3.683406 4.251459 2.556205 2.460798 2.518295 3.274013 3.734708 1.804311 1.790435 0.000000 4.554531 3.246125 3.134140 2.196411 4.483830 3.144123 3.820280 1.102489 4.801072 2.197593 2.800665 2.769438 4.172222 4.110735 5.157743 5.133947 3.042356 2.381958 5.012341 5.156369 4.164187 2.529953 3.361562 4.163880 3.499356 4.795187 0.000000 5.192890 3.023870 2.740399 2.217183 4.218301 3.188437 2.661622 1.107351 5.027493 2.147606 2.943506 3.101011 4.246634 4.444817 5.306147 5.387893 2.744356 3.074983 4.454446 4.848827 3.952621 2.612456 3.892619 2.851797 2.124539 3.699782 1.775133 0.000000 2.131770 4.314179 2.969355 2.707390 2.194304 3.889039 4.167265 4.180437 1.107359 4.724346 6.128867 6.939000 6.929473 8.292361 8.281631 8.887759 2.526154 2.261455 2.466737 3.103076 4.535970 4.654726 3.564661 4.146598 5.007934 4.607237 4.618709 4.912821 0.000000 2.140397 5.948488 3.527419 3.982310 2.122465 4.181657 4.582486 5.508341 1.109116 6.299444 7.729237 8.427420 8.617285 9.812701 9.973322 10.513213 3.934733 3.646611 2.455027 2.423539 4.426450 5.191663 3.816438 4.734579 5.548037 4.597578 5.906399 6.045300 1.790845 0.000000 0.988965 6.202830 3.952305 4.058104 3.296499 3.907974 5.416246 5.304465 2.039608 6.218775 7.426965 7.875505 8.414697 9.169592 9.632716 9.973112 4.481256 3.203579 4.146570 3.560960 4.409896 4.730211 3.006128 5.843190 6.077721 5.652728 5.247915 6.050983 2.491345 2.381438 0.000000 6.723398 4.071155 5.025380 4.157134 6.488318 4.969976 5.233306 2.655372 6.943341 2.810182 2.199328 1.095436 3.460365 2.160958 3.927432 3.430734 4.756703 4.505707 6.881664 7.118501 5.827586 4.070152 5.345805 5.456277 4.551659 6.216718 2.176798 2.616836 6.696818 8.041815 7.396855 0.000000 7.858238 2.482895 6.423502 5.027782 7.318821 7.298519 6.573823 4.220153 7.441716 2.666769 2.171976 3.442152 1.094699 3.925248 2.184540 3.445748 4.648453 5.381951 7.179432 8.331103 8.253541 6.926889 7.570993 6.042651 6.445991 7.650316 4.659738 4.632220 6.632222 8.345011 8.343147 4.357277 0.000000 9.084150 5.839377 7.502866 6.562344 8.956643 7.410521 7.607849 5.055645 9.348741 4.725177 3.449287 2.174591 3.925379 1.094631 3.445458 2.178919 7.036688 6.845352 9.301864 9.601894 8.227278 6.454377 7.740402 7.736420 6.843168 8.580366 4.587926 4.976689 9.009329 10.450525 9.675685 2.483891 5.019878 0.000000 9.978426 4.897403 8.529203 7.171927 9.604477 9.158881 8.612183 6.048479 9.753403 4.665894 3.448873 3.926680 2.171912 3.445646 1.094519 2.180831 6.993733 7.476090 9.555649 10.560664 10.114310 8.567183 9.437046 8.189954 8.249465 9.696926 6.183283 6.296145 8.991009 10.715702 10.441561 5.021906 2.521177 4.348371 0.000000 10.478017 6.155626 8.951108 7.759924 10.267235 9.195245 9.020239 6.353453 10.534788 5.414363 3.930004 3.437386 3.436472 2.178808 2.181101 1.095112 7.922256 8.044935 10.423541 11.078946 10.094938 8.372093 9.497021 8.866907 8.400198 10.070802 6.148655 6.418830 9.964563 11.594906 10.993754 4.329860 4.352629 2.507058 2.511241 0.000000 C13H20NO2(1+) 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 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:6,7,16,14,15,12,13,8,4,5,9,11,10,3,1,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.4,16.1/rA:36OO1N4CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s1s5;s2s8;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2018225 0.2009263 0.1945052 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= 9316 NPrTT= 46756 LenC2= 8276 LenP2D= 26833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.00D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.109815113898 -711.205771087013 -0.095955973115 -711.296167524216 -0.090396437203 -710.639830077889 0.656337446327 -711.332657415725 -0.692827337836 -711.396150648454 -0.063493232729 -711.397344747882 -0.001194099428 -711.397850948126 -0.000506200244 -711.397871585859 -0.000020637733 -711.397876021694 -0.000004435834 -711.397736905771 0.000139115922 -711.397737006238 -0.000000100466 -711.397737079775 -0.000000073537 -711.397737214538 -0.000000134764 -711.397737243608 -0.000000029070 -711.397737243886 -0.000000000278 -711.397737244046 -0.000000000160 -711.397737244052 -0.000000000006 -711.397737244 18 7.077786216055e+02 -3.814966409561e+03 1.308425928748e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.65D+02 1.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 1.03D+02 1.71D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.96D-01 7.71D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 5.06D-05 8.65D-04. 56 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 8.35D-09 9.30D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 5.16D-13 5.42D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.18D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.003 7.523 141.185 -7.994 -13.601 104.079 338.214 28.288 289.373 -24.519 -52.329 175.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2028.900S 2017-12-11T17:53:55.000+01:00 -18.90850 -18.86975 -14.27506 -10.10795 -10.10603 -10.10222 -10.09386 -10.08763 -10.08000 -10.04913 -10.02491 -10.01985 -10.01183 -10.00969 -10.00959 -10.00602 -1.08202 -1.06799 -1.06448 -0.88386 -0.86390 -0.85142 -0.82303 -0.80220 -0.78056 -0.77391 -0.74150 -0.69308 -0.67007 -0.64784 -0.63478 -0.61631 -0.61169 -0.60076 -0.59379 -0.57198 -0.55712 -0.55127 -0.52765 -0.52490 -0.52155 -0.51235 -0.50754 -0.50005 -0.49839 -0.49433 -0.49088 -0.48249 -0.47706 -0.47225 -0.45520 -0.44390 -0.42655 -0.41743 -0.41370 -0.40107 -0.37040 -0.33454 -0.33006 -0.32353 -0.20435 -0.14021 -0.13103 -0.10978 -0.09805 -0.08040 -0.07427 -0.07182 -0.06414 -0.05181 -0.03523 -0.03390 -0.02019 -0.01483 -0.00990 -0.00247 0.00325 0.00596 0.01393 0.01976 0.02478 0.03747 0.04161 0.04814 0.05209 0.05811 0.06230 0.07045 0.07483 0.07734 0.09888 0.10562 0.11326 0.11669 0.12854 0.13823 0.14081 0.14962 0.15525 0.15806 0.16797 0.17354 0.17999 0.18403 0.18732 0.19373 0.19952 0.20739 0.21591 0.23103 0.23624 0.24487 0.24798 0.25861 0.26817 0.27395 0.28112 0.28873 0.29109 0.29871 0.30510 0.31405 0.31778 0.32620 0.33452 0.35667 0.37343 0.37455 0.38769 0.39445 0.40874 0.41834 0.45393 0.49352 0.51142 0.51464 0.52534 0.54397 0.55514 0.56806 0.58290 0.58498 0.62531 0.63873 0.68649 0.69267 0.70993 0.72510 0.73501 0.76450 0.77176 0.79167 0.79829 0.81911 0.82900 0.84662 0.85864 0.86781 0.88654 0.89675 0.92589 0.94173 0.94269 0.95086 0.95947 0.97049 1.00934 1.02580 1.03528 1.03788 1.06436 1.09169 1.09993 1.11816 1.12408 1.16326 1.19213 1.21636 1.23208 1.30886 1.38745 1.42821 1.53929 1.56409 22.20852 22.32816 22.37506 22.39201 22.43045 22.44217 22.45230 22.46677 22.49631 22.53294 22.57652 22.58596 22.67214 31.30902 41.32665 41.43022 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 33 34 35 36 O O N C 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 H -0.481784 -0.225513 -0.101852 -0.362265 -0.311786 -0.587236 -0.577417 -0.573624 -0.339804 0.128969 0.288182 -0.329022 -0.325826 -0.241205 -0.220291 -0.207187 0.308560 0.297512 0.270521 0.271161 0.248960 0.266399 0.331465 0.281748 0.259528 0.269975 0.269287 0.244940 0.241727 0.247153 0.393515 0.228941 0.282941 0.246582 0.253029 0.253720 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.088269 -0.225513 -0.101852 0.243806 0.229895 0.259587 0.233833 -0.059398 0.149076 0.128969 0.288182 -0.100082 -0.042885 0.005377 0.032738 0.046534 1.00000 -3.44998430e+00 1.06934807e+00 1.11742353e-01 2.10003075e+02 7.52343505e+00 1.41184647e+02 -7.99405928e+00 -1.36013551e+01 1.04079157e+02 -25.2053 -16.0659 -10.0378 -0.0001 0.0003 0.0005 4.4997 21.7647 49.4619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.6808 19.1507 49.4451 62.8325 70.5477 138.3605 155.1695 179.7599 190.2362 217.6265 250.6161 277.5600 291.0491 303.6552 328.2401 347.2849 380.7144 389.6941 396.6916 412.3019 426.0189 464.3522 487.4601 553.5105 581.4283 611.7278 636.1095 691.1057 702.0034 761.6283 773.6183 823.5517 845.3252 853.6504 859.3460 927.0585 947.9131 952.0181 967.3135 979.6042 988.8295 996.1544 1018.8270 1025.5206 1030.9121 1051.8613 1068.0276 1093.2261 1102.0369 1105.4328 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