Gaussian 09 GINC-KIMIK2064 CBGUSER 000097501 EM64L-G09RevD.01 27-Jun-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 124.099 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21486.inp" -scrdir="/scratch/" chk=000097501.chk nprocshared=4 mem=3GB #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 000097501 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 17 6 18 5 7 8 11 6 9 10 12 13 14 15 16 19 20 21 22 23 24 25 26 27 28 29 30 1.4342 1.4592 1.0202 1.457 1.0202 1.5384 1.5312 1.5309 1.0979 1.5384 1.5311 1.531 1.0979 1.0984 1.0985 1.0984 1.0984 1.0955 1.0957 1.0948 1.0953 1.095 1.0949 1.0955 1.0957 1.0947 1.0951 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 6 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 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 5 17 17 6 18 18 7 8 11 8 11 11 9 10 12 10 12 12 3 13 14 13 14 14 4 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.0126 109.6511 108.9875 108.0071 109.6436 109.0461 109.7117 112.5586 108.8322 109.6332 108.2213 107.77 109.7172 112.5576 108.8357 109.6306 108.2168 107.7689 112.4534 110.1541 109.7789 108.2365 108.9391 107.1201 112.4444 110.1992 109.8235 108.2061 108.9071 107.0992 111.3539 110.5537 111.7928 107.755 108.2177 106.9747 111.2231 110.9128 110.5597 108.1425 108.0027 107.8736 111.3565 110.5519 111.7963 107.7545 108.22 106.9681 111.2216 110.9148 110.5559 108.1429 108.0158 107.8635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 2 2 2 17 17 17 1 1 1 18 18 18 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 18 6 18 3 13 14 3 13 14 4 15 16 4 15 16 1 13 14 1 13 14 1 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -178.8968 -60.1874 -60.2504 58.4589 178.9463 58.1245 -59.5997 59.8778 -60.944 -178.6683 178.9457 58.1372 -59.6156 59.8564 -60.9522 -178.705 57.8086 179.7255 -64.1233 -179.826 -57.9091 58.2422 -60.4293 61.4876 177.6388 58.0864 177.8406 -63.1002 -66.0022 53.752 172.8112 176.7024 -63.5434 55.5158 -61.1628 178.4405 58.8211 61.2469 -59.1498 -178.7691 178.8247 58.428 -61.1913 57.8122 179.7591 -64.1479 -179.8224 -57.8755 58.2175 -60.4254 61.5215 177.6145 58.0808 177.835 -63.1131 -66.0084 53.7457 172.7977 176.7015 -63.5443 55.5076 -61.1705 178.432 58.8264 61.2437 -59.1539 -178.7594 178.8141 58.4165 -61.1891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4679 LenP2D= 15658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.56D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00257 0.00258 0.00339 0.00354 0.00357 0.00386 0.00697 0.00922 0.01690 0.02607 0.03521 0.03555 0.04273 0.04381 0.04715 0.04820 0.04853 0.04962 0.05418 0.05451 0.05462 0.05476 0.05503 0.05553 0.05564 0.05575 0.05643 0.05806 0.09143 0.09193 0.12402 0.12409 0.12692 0.12702 0.15731 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16048 0.16056 0.16375 0.16648 0.16779 0.16886 0.17148 0.20613 0.21914 0.22767 0.23006 0.28661 0.28835 0.29318 0.29336 0.29614 0.30359 0.33591 0.33850 0.33857 0.33889 0.33919 0.33946 0.34061 0.34161 0.34187 0.34210 0.34224 0.34237 0.34239 0.34251 0.34253 0.34271 0.34353 0.34496 0.37183 0.37678 0.43694 0.44309 0.48547 RFO step: Lambda=-4.59914629D-08. 1 2 3 0.00247704 0.00000272 0.00000000 0.00000158 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.71618 2.79534 1.96203 2.79534 1.96203 2.92793 2.92101 2.92211 2.10371 2.92793 2.92102 2.92211 2.10371 2.11604 2.08888 2.11604 2.08888 2.09269 2.09032 2.08575 2.09238 2.08927 2.09094 2.09269 2.09032 2.08575 2.09238 2.08927 2.09094 1.97774 1.98346 1.94738 1.97771 1.98347 1.94737 1.94087 1.92306 1.88245 1.94476 1.88875 1.88154 1.94089 1.92305 1.88245 1.94475 1.88875 1.88153 1.93698 1.96551 1.86870 1.90219 1.92143 1.86744 1.93700 1.96549 1.86873 1.90218 1.92143 1.86744 1.92516 1.94167 1.92838 1.88275 1.88285 1.90142 1.93099 1.93597 1.94758 1.87870 1.88254 1.88557 1.92516 1.94167 1.92840 1.88275 1.88284 1.90142 1.93099 1.93597 1.94758 1.87871 1.88254 1.88557 2.62778 -1.40843 -1.40840 0.83857 -3.01937 1.12586 -0.92199 0.99844 -1.13953 3.09582 -3.01970 1.12555 -0.92230 0.99813 -1.13982 3.09552 1.14182 -2.96710 -0.92392 -2.97608 -0.80182 1.24136 -0.92653 1.24774 -2.99227 1.17126 -3.02329 -0.90899 -0.98166 1.10697 -3.06192 -3.04737 -0.95874 1.15556 -1.05260 -3.13629 1.04353 1.11043 -0.97326 -3.07662 -3.10272 1.09677 -1.00658 1.14182 -2.96713 -0.92397 -2.97609 -0.80185 1.24131 -0.92655 1.24769 -2.99233 1.17122 -3.02333 -0.90903 -0.98169 1.10694 -3.06194 -3.04739 -0.95876 1.15554 -1.05260 -3.13628 1.04354 1.11044 -0.97324 -3.07661 -3.10271 1.09678 -1.00658 0.00010 0.00006 -0.00002 0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00047 0.00022 -0.00010 0.00023 -0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00002 -0.00005 -0.00001 -0.00009 -0.00003 -0.00009 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00027 -0.00026 -0.00013 -0.00026 -0.00027 -0.00012 -0.00009 0.00006 0.00002 0.00003 0.00000 -0.00002 -0.00008 0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00011 0.00002 -0.00007 0.00010 0.00001 0.00006 -0.00010 0.00001 -0.00006 0.00008 0.00002 0.00005 -0.00001 0.00009 0.00000 -0.00004 0.00003 -0.00007 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00009 0.00000 -0.00004 0.00003 -0.00007 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00002 -0.00016 -0.00083 -0.00083 -0.00150 0.00119 0.00113 0.00110 0.00192 0.00186 0.00182 0.00129 0.00124 0.00121 0.00202 0.00198 0.00194 -0.00005 -0.00003 0.00010 -0.00003 -0.00001 0.00012 -0.00001 0.00001 0.00014 -0.00010 -0.00010 -0.00013 -0.00013 -0.00014 -0.00016 -0.00013 -0.00013 -0.00016 -0.00057 -0.00056 -0.00055 -0.00062 -0.00061 -0.00060 -0.00061 -0.00060 -0.00059 0.00012 0.00013 0.00025 0.00014 0.00014 0.00027 0.00015 0.00015 0.00028 -0.00011 -0.00011 -0.00014 -0.00014 -0.00014 -0.00017 -0.00013 -0.00013 -0.00015 -0.00058 -0.00057 -0.00056 -0.00063 -0.00062 -0.00061 -0.00063 -0.00061 -0.00061 0.00009 0.00004 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00009 -0.00001 0.00000 -0.00010 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00006 0.00003 0.00002 -0.00003 -0.00001 0.00006 0.00007 -0.00004 -0.00011 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00015 0.00004 0.00003 0.00004 0.00002 -0.00005 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-0.00028 -0.00027 -0.00023 -0.00028 -0.00027 -0.00023 -0.00012 0.00007 0.00005 -0.00001 0.00001 0.00002 -0.00014 0.00008 0.00004 0.00000 -0.00001 0.00003 -0.00004 -0.00002 -0.00018 0.00011 0.00004 0.00009 -0.00006 0.00001 -0.00021 0.00012 0.00004 0.00010 0.00001 0.00004 -0.00007 -0.00003 0.00010 -0.00005 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00007 -0.00003 0.00011 -0.00006 0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00024 -0.00058 -0.00058 -0.00140 0.00162 0.00153 0.00154 0.00245 0.00235 0.00237 0.00181 0.00169 0.00170 0.00264 0.00251 0.00252 0.00052 0.00055 0.00074 0.00046 0.00049 0.00068 0.00055 0.00058 0.00077 0.00014 0.00013 0.00005 0.00015 0.00015 0.00006 0.00013 0.00013 0.00004 -0.00024 -0.00026 -0.00022 -0.00036 -0.00038 -0.00034 -0.00035 -0.00036 -0.00033 0.00032 0.00038 0.00060 0.00028 0.00034 0.00055 0.00038 0.00044 0.00066 0.00017 0.00017 0.00008 0.00017 0.00017 0.00008 0.00014 0.00014 0.00005 -0.00021 -0.00023 -0.00019 -0.00034 -0.00036 -0.00032 -0.00033 -0.00035 -0.00031 2.71674 2.79560 1.96196 2.79560 1.96196 2.92796 2.92099 2.92209 2.10369 2.92795 2.92099 2.92210 2.10369 2.11595 2.08884 2.11595 2.08884 2.09269 2.09033 2.08574 2.09237 2.08926 2.09095 2.09269 2.09033 2.08575 2.09237 2.08926 2.09094 1.97746 1.98319 1.94716 1.97744 1.98320 1.94714 1.94075 1.92313 1.88250 1.94475 1.88876 1.88155 1.94075 1.92313 1.88250 1.94475 1.88875 1.88156 1.93694 1.96549 1.86852 1.90230 1.92147 1.86753 1.93694 1.96550 1.86852 1.90230 1.92147 1.86753 1.92517 1.94171 1.92832 1.88272 1.88295 1.90137 1.93103 1.93595 1.94757 1.87871 1.88254 1.88556 1.92517 1.94171 1.92832 1.88272 1.88295 1.90136 1.93103 1.93595 1.94757 1.87871 1.88254 1.88556 2.62802 -1.40901 -1.40898 0.83717 -3.01774 1.12738 -0.92045 1.00088 -1.13717 3.09818 -3.01788 1.12723 -0.92060 1.00076 -1.13730 3.09805 1.14234 -2.96655 -0.92318 -2.97562 -0.80133 1.24205 -0.92597 1.24831 -2.99150 1.17140 -3.02316 -0.90895 -0.98151 1.10712 -3.06186 -3.04724 -0.95861 1.15560 -1.05284 -3.13655 1.04331 1.11007 -0.97364 -3.07696 -3.10307 1.09641 -1.00691 1.14214 -2.96675 -0.92337 -2.97582 -0.80152 1.24186 -0.92616 1.24814 -2.99167 1.17140 -3.02316 -0.90895 -0.98152 1.10711 -3.06186 -3.04725 -0.95862 1.15559 -1.05281 -3.13652 1.04334 1.11010 -0.97360 -3.07693 -3.10304 1.09644 -1.00689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000012 0.008049 0.002477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009128e-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 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 17 6 18 5 7 8 11 6 9 10 12 13 14 15 16 19 20 21 22 23 24 25 26 27 28 29 30 1.4373 1.4792 1.0383 1.4792 1.0383 1.5494 1.5457 1.5463 1.1132 1.5494 1.5457 1.5463 1.1132 1.1198 1.1054 1.1198 1.1054 1.1074 1.1061 1.1037 1.1072 1.1056 1.1065 1.1074 1.1062 1.1037 1.1072 1.1056 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 6 5 5 5 7 7 8 6 6 6 9 9 10 1 1 1 3 3 13 2 2 2 4 4 15 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 1 1 1 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 5 17 17 6 18 18 7 8 11 8 11 11 9 10 12 10 12 12 3 13 14 13 14 14 4 15 16 15 16 16 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 113.3161 113.644 111.5767 113.3147 113.6443 111.5762 111.2039 110.1832 107.8564 111.4268 108.2174 107.8041 111.2049 110.1826 107.8566 111.4261 108.2176 107.804 110.9811 112.6155 107.0687 108.9875 110.0899 106.9964 110.9818 112.6144 107.0703 108.9869 110.0895 106.9962 110.3035 111.2495 110.4882 107.8738 107.8796 108.9434 110.6378 110.9228 111.5883 107.6417 107.8617 108.0352 110.3034 111.2493 110.4891 107.8737 107.8788 108.9435 110.6373 110.9229 111.5884 107.6419 107.8618 108.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 17 2 2 2 17 17 17 1 1 1 18 18 18 7 7 7 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 9 9 9 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 9 9 9 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 18 6 18 3 13 14 3 13 14 4 15 16 4 15 16 1 13 14 1 13 14 1 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 2 15 16 2 15 16 2 15 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 150.5608 -80.6971 -80.6955 48.0467 -172.997 64.5068 -52.826 57.2061 -65.29 177.3772 -173.0158 64.489 -52.8439 57.1885 -65.3067 177.3604 65.4216 -170.0023 -52.9369 -170.5167 -45.9406 71.1248 -53.086 71.4901 -171.4445 67.1083 -173.2219 -52.0816 -56.2451 63.4247 -175.435 -174.6016 -54.9318 66.2086 -60.3098 -179.6964 59.7901 63.623 -55.7636 -176.2772 -177.7729 62.8405 -57.673 65.4213 -170.0039 -52.9393 -170.5176 -45.9429 71.1217 -53.0873 71.4875 -171.4479 67.1062 -173.2243 -52.0833 -56.2466 63.4229 -175.4361 -174.6027 -54.9331 66.2078 -60.3094 -179.6959 59.7903 63.6237 -55.7628 -176.2766 -177.7724 62.8412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.434240 0.000000 2.492120 3.736437 0.000000 3.734870 2.490209 6.185334 0.000000 1.459212 2.341085 1.538383 4.830878 0.000000 2.339200 1.456993 4.830887 1.538433 3.625866 0.000000 2.940835 4.255252 1.531163 6.534317 2.509991 5.104393 0.000000 3.850867 4.893348 1.530913 7.382891 2.552901 6.146659 2.502671 0.000000 4.254216 2.939671 6.534417 1.531114 5.104511 2.510077 6.778361 7.580336 0.000000 4.891536 3.848815 7.382990 1.530988 6.146732 2.552991 7.580340 8.685824 2.502653 0.000000 2.741954 4.043568 1.097884 6.372122 2.159249 4.969078 2.145015 2.138919 6.956962 7.467351 0.000000 4.042295 2.740465 6.372105 1.097855 4.969054 2.159317 6.956856 7.467240 2.144894 2.138948 6.485220 0.000000 2.107208 2.577203 2.151919 4.939710 1.098422 3.919716 3.453515 2.760080 5.294158 6.320144 2.476931 4.831709 0.000000 2.102599 2.583616 2.161103 4.966098 1.098525 3.933442 2.768526 2.773714 4.901031 6.348217 3.062086 5.179572 1.767399 0.000000 2.575928 2.105847 4.940518 2.151578 3.920475 1.098436 5.294740 6.320898 3.453326 2.759418 4.832545 2.476789 4.110755 4.484210 0.000000 2.582325 2.101159 4.966905 2.160669 3.934183 1.098435 4.901741 6.348933 2.768338 2.773062 5.180338 3.061754 4.484167 4.131906 1.767101 0.000000 1.020173 2.020373 2.689532 3.982095 2.034392 2.546489 3.258956 4.105910 4.808763 4.976628 2.510284 4.176099 2.394747 2.944655 2.325630 2.900756 0.000000 2.020294 1.020189 3.982920 2.688119 2.547345 2.033158 4.809168 4.977620 3.257836 4.104553 4.176896 2.509053 2.326074 2.900912 2.394297 2.943854 2.318619 0.000000 3.268280 4.361561 2.183129 6.586070 2.751977 5.270650 1.095471 2.810463 6.579918 7.680877 3.069359 7.077368 3.757027 2.558724 5.670098 4.981478 3.857348 4.996572 0.000000 3.959959 5.316693 2.173285 7.583648 3.470967 6.123615 1.095737 2.699699 7.865520 8.580849 2.508103 7.997237 4.296692 3.755790 6.224530 5.892852 4.127041 5.827425 1.769967 0.000000 2.647570 3.981794 2.188065 6.030297 2.798730 4.542505 1.094774 3.468878 6.399558 6.913793 2.474457 6.550884 3.790661 3.192786 4.651078 4.204691 2.844121 4.658734 1.774388 1.760570 0.000000 4.180750 5.064572 2.181132 7.522761 2.828376 6.379634 2.769185 1.095284 7.497148 8.877407 3.064113 7.661742 3.139760 2.602418 6.728502 6.515508 4.662650 5.220645 2.631630 3.044330 3.805820 0.000000 4.661177 5.828949 2.177036 8.308486 3.504242 6.995976 2.747442 1.095009 8.562974 9.547820 2.472421 8.424394 3.757418 3.784123 7.086163 7.125715 4.793438 5.952237 3.174846 2.486102 3.728002 1.773584 0.000000 4.155599 5.023691 2.172529 7.464555 2.799875 6.335904 3.462866 1.094924 7.717571 8.818674 2.485123 7.387225 2.556309 3.116068 6.453124 6.713878 4.312574 4.882336 3.811337 3.714914 4.322175 1.771946 1.770273 0.000000 4.360451 3.267087 6.586198 2.183133 5.270783 2.752074 6.579937 7.680886 1.095491 2.810518 7.077521 3.069295 5.669586 4.980754 3.756841 2.558603 4.996264 3.856259 6.286632 7.643801 6.134222 7.533560 8.610455 7.967238 0.000000 5.315626 3.958795 7.583710 2.173184 6.123705 3.470981 7.865484 8.580824 1.095689 2.699554 7.997288 2.507932 6.223923 5.892152 4.296319 3.755415 5.826894 4.125923 7.643761 8.954684 7.494972 8.470444 9.585875 8.660141 1.769939 0.000000 3.981502 2.647381 6.030611 2.188019 4.542853 2.798951 6.399785 6.913999 1.094712 3.468839 6.551194 2.474300 4.650786 4.204247 3.790836 3.192993 4.658807 2.843487 6.134416 7.495246 6.193606 6.750868 7.942503 6.993787 1.774379 1.760407 0.000000 5.062692 4.178645 7.522925 2.181068 6.379735 2.828431 7.497243 8.877454 2.769060 1.095137 7.661933 3.063986 6.727788 6.514795 3.139079 2.601783 5.219749 4.661240 7.533647 8.470556 6.750777 9.019894 9.692717 9.139321 2.631631 3.044043 3.805706 0.000000 5.827286 4.659302 8.308587 2.177137 6.996062 3.504358 8.563004 9.547820 2.747497 1.095022 8.424486 2.472420 7.085403 7.125023 3.756782 3.783547 5.951274 4.792113 8.610485 9.585928 7.942322 9.692669 10.453106 9.622137 3.174998 2.486043 3.727949 1.773480 0.000000 5.021747 4.153458 7.464634 2.172532 6.335925 2.799931 7.717589 8.818650 3.462797 1.094904 7.387317 2.485078 6.452275 6.713167 2.555566 3.115451 4.881152 4.311213 7.967240 8.660185 6.993624 9.139269 9.622137 8.912681 3.811386 3.714703 4.322095 1.771958 1.770153 0.000000 3.6714579 0.3973691 0.3863950 -9.89440 -9.87504 -9.87498 -9.86256 -9.86253 -0.89964 -0.76025 -0.72013 -0.68817 -0.60671 -0.60583 -0.59372 -0.57660 -0.50974 -0.50095 -0.45745 -0.42742 -0.41352 -0.40475 -0.40008 -0.37521 -0.37097 -0.34321 -0.33786 -0.33373 -0.32943 -0.32489 -0.31984 -0.28857 -0.28289 -0.27932 -0.27770 -0.27649 -0.27140 -0.20368 -0.15447 0.06031 0.08138 0.09592 0.10132 0.11608 0.12481 0.12782 0.13008 0.14384 0.14565 0.15167 0.16056 0.16242 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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 1.15951 0.83070 0.85502 0.79722 0.85391 0.99865 1.14791 0.05946 0.21445 0.32505 1.15951 0.83070 0.85494 0.79630 0.85437 0.99909 1.14818 0.05887 0.21406 0.32505 1.17431 0.81417 0.72689 0.52161 0.85563 0.87395 0.89463 0.04278 0.06176 0.09977 1.17431 0.81417 0.72688 0.52165 0.85566 0.87391 0.89460 0.04298 0.06180 0.09971 1.17430 0.81417 0.73418 0.61184 0.83592 0.86524 0.94839 0.05234 0.11140 0.25975 1.17430 0.81417 0.73420 0.61126 0.83636 0.86570 0.94853 0.05214 0.11114 0.25999 1.17423 0.81432 0.72737 0.67281 0.92661 0.90862 0.88366 0.20402 0.21343 0.15995 1.17423 0.81430 0.72678 0.68269 0.89257 0.90326 0.92370 0.17325 0.18722 0.22556 1.17423 0.81432 0.72737 0.67277 0.92661 0.90862 0.88370 0.20401 0.21343 0.16001 1.17423 0.81430 0.72678 0.68266 0.89256 0.90327 0.92374 0.17329 0.18725 0.22558 0.52250 0.28712 0.52252 0.28712 0.52388 0.30109 0.51585 0.25359 0.52391 0.30123 0.51589 0.25353 0.51854 0.26355 0.51851 0.26353 0.51423 0.27736 0.51631 0.28258 0.51370 0.24611 0.51405 0.27419 0.51477 0.26768 0.51622 0.27321 0.51422 0.27735 0.51633 0.28253 0.51373 0.24615 0.51411 0.27409 0.51477 0.26771 0.51622 0.27320 0.0032 0.0033 2.2805 2.2805 -63.6298 -66.6131 -64.2278 0.7691 0.0015 0.0011 1.1938 -1.7896 0.5958 0.7691 0.0015 0.0011 0.0462 0.0080 4.1791 0.0066 0.0029 2.4216 0.0019 0.0029 2.9446 -5.0561 -3589.6202 -352.1950 -234.6047 -45.1080 0.0177 -6.2157 0.0046 0.0149 0.0071 -668.0089 -644.4639 -94.1236 0.0109 0.0038 7.2125 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 0 124.099 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437341 0.000000 2.496001 3.794849 0.000000 3.794863 2.496010 6.180105 0.000000 1.479229 2.436627 1.549394 4.857885 0.000000 2.436606 1.479228 4.857773 1.549393 3.702423 0.000000 3.047664 4.307949 1.545733 6.372597 2.553892 5.003022 0.000000 3.846274 4.974134 1.546313 7.379724 2.538692 6.187709 2.554741 0.000000 4.308133 3.047694 6.372805 1.545736 5.003327 2.553908 6.481845 7.384963 0.000000 4.974097 3.846273 7.379618 1.546312 6.187757 2.538680 7.384636 8.685984 2.554732 0.000000 2.670338 4.058252 1.113233 6.463236 2.167416 5.054271 2.168981 2.164037 6.896700 7.579108 0.000000 4.058206 2.670365 6.463257 1.113234 5.054373 2.167418 6.896521 7.579259 2.168988 2.164036 6.664600 0.000000 2.171611 2.789335 2.187113 5.206110 1.119762 4.227354 3.509698 2.660680 5.363726 6.626941 2.572332 5.168821 0.000000 2.090426 2.608159 2.190685 4.726206 1.105389 3.770368 2.746287 2.876407 4.533853 6.092941 3.087220 5.037578 1.788682 0.000000 2.789155 2.171596 5.205838 2.187103 4.227207 1.119762 5.363287 6.626731 3.509707 2.660671 5.168542 2.572307 4.716648 4.532508 0.000000 2.608290 2.090446 4.726131 2.190680 3.770443 1.105390 4.533570 6.092903 2.746320 2.876362 5.037512 3.087223 4.532696 3.677581 1.788680 0.000000 1.038262 2.083494 2.710759 4.286617 2.096592 2.877813 3.389516 4.087237 5.063009 5.324662 2.437536 4.420337 2.533359 2.977177 2.828178 3.190354 0.000000 2.083498 1.038262 4.286722 2.710631 2.877854 2.096585 5.062942 5.324809 3.389314 4.087163 4.420560 2.437413 2.828388 3.190179 2.533440 2.977185 2.398592 0.000000 3.540944 4.575635 2.191704 6.474921 2.863590 5.260313 1.107405 2.777361 6.320623 7.523656 3.094023 7.066014 3.810865 2.612091 5.809599 4.687159 4.124875 5.388115 0.000000 4.001634 5.331254 2.202778 7.392860 3.520258 5.974353 1.106150 2.848645 7.556693 8.332566 2.488728 7.920206 4.363592 3.800535 6.220671 5.479901 4.152314 6.050645 1.789369 0.000000 2.663064 3.858008 2.191305 5.696614 2.744497 4.270349 1.103732 3.513225 5.945579 6.557563 2.550257 6.307615 3.811605 2.970075 4.536674 3.705074 2.976145 4.709299 1.787481 1.798465 0.000000 4.204009 5.143869 2.196356 7.406142 2.793270 6.348580 2.841748 1.107238 7.179634 8.752461 3.094593 7.658327 2.958613 2.689636 6.949589 6.176963 4.676473 5.555670 2.612697 3.264341 3.822738 0.000000 4.677104 5.914332 2.198738 8.312711 3.509131 7.040997 2.782794 1.105594 8.357129 9.552480 2.529018 8.558569 3.706897 3.868063 7.400192 6.866255 4.799057 6.305087 3.071068 2.627708 3.819574 1.786144 0.000000 4.118724 5.127251 2.207811 7.581450 2.803187 6.466998 3.524830 1.106480 7.644021 8.953470 2.505445 7.619634 2.462030 3.285492 6.868748 6.553758 4.241116 5.262321 3.817213 3.843340 4.371830 1.789364 1.790005 0.000000 4.575847 3.540943 6.475091 2.191706 5.260598 2.863591 6.320593 7.523919 1.107404 2.777361 7.066155 3.094028 5.809993 4.687429 3.810875 2.612105 5.388259 4.124682 6.061263 7.357553 5.724658 7.259007 8.424288 7.932495 0.000000 5.331431 4.001681 7.393118 2.202779 5.974699 3.520270 7.556733 8.332982 1.106150 2.848617 7.920421 2.488740 6.221171 5.480245 4.363589 3.800554 6.050671 4.152115 7.357641 8.639102 7.046761 8.081617 9.335460 8.527463 1.789369 0.000000 3.858288 2.663132 5.696965 2.191319 4.270765 2.744547 5.945733 6.558028 1.103732 3.513228 6.307951 2.550272 4.537210 3.705455 3.811643 2.970160 4.709461 2.975933 5.724818 7.046899 5.577475 6.286190 7.570472 6.768038 1.787473 1.798466 0.000000 5.143863 4.203986 7.405999 2.196348 6.348616 2.793244 7.179268 8.752403 2.841734 1.107238 7.658140 3.094588 6.949771 6.176989 2.958606 2.689566 5.555608 4.676391 7.258702 8.081142 6.285703 8.779272 9.552550 9.150382 2.612690 3.264308 3.822734 0.000000 5.914317 4.677111 8.312666 2.198738 7.041100 3.509121 8.356859 9.552565 2.782777 1.105594 8.558470 2.529021 7.400464 6.866359 3.706885 3.868024 6.304929 4.798951 8.424087 9.335100 7.570047 9.552705 10.461594 9.779040 3.071063 2.627667 3.819559 1.786146 0.000000 5.127124 4.118723 7.581239 2.207810 6.466952 2.803175 7.643597 8.953359 3.524825 1.106479 7.619372 2.505441 6.868869 6.553706 2.462014 3.285439 5.262073 4.241110 7.932143 8.526937 6.767484 9.150334 9.778837 9.173502 3.817214 3.843315 4.371839 1.789365 1.790006 0.000000 3.2009174 0.4016356 0.3941685 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= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4677 LenP2D= 15642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.390800726194 -425.490196279887 -0.099395553693 -425.702946220156 -0.212749940269 -425.702979599550 -0.000033379394 -425.704073834405 -0.001094234855 -425.704144860180 -0.000071025775 -425.704148194030 -0.000003333850 -425.704346307929 -0.000198113899 -425.704346456662 -0.000000148734 -425.704346454196 0.000000002467 -425.704346461278 -0.000000007082 -425.704346461496 -0.000000000218 -425.704346461500 -0.000000000004 -425.704346461502 -0.000000000002 -425.704346462 14 4.240114075778e+02 -2.108654627684e+03 6.989830300925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26060912e-03 1.28575424e-03 8.97207368e-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 7 7 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 0.007557415 0.004523851 -0.014562204 -0.006394858 -0.003774379 -0.014420070 -0.001912646 -0.004044274 -0.009234770 0.001793960 0.003972157 -0.009234271 0.016427404 0.001032573 -0.002902031 -0.017474275 -0.001656074 -0.002876855 0.002316229 -0.008664656 0.000377462 -0.003883074 0.003472171 0.004886118 -0.002319675 0.008634605 0.000350728 0.003893762 -0.003363591 0.004964221 -0.000215600 -0.005054819 0.007795877 0.000219808 0.005061023 0.007823571 0.000645004 0.012204862 0.010666886 -0.003171521 0.000759272 -0.004163060 -0.000659976 -0.012263207 0.010703872 0.003181975 -0.000809976 -0.004218602 0.003198248 -0.015250863 0.014505113 -0.003225868 0.015252084 0.014421096 -0.001588285 0.004030588 -0.005320834 0.007554992 -0.002500247 -0.000545313 -0.006102630 -0.001826232 -0.001096340 0.000050014 0.003868838 -0.006149130 0.005277843 -0.003323059 -0.000109693 0.001241913 0.006249872 0.005816088 0.001589648 -0.004021733 -0.005310312 -0.007587093 0.002510093 -0.000546821 0.006138337 0.001855293 -0.001099520 -0.000049141 -0.003929809 -0.006218624 -0.005271168 0.003327875 -0.000116258 -0.001230742 -0.006272237 0.005813676 0.017474275 0.006602163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.714962277293 -425.714969757632 -0.000007480339 -425.714969756867 0.000000000766 -425.714969767927 -0.000000011060 -425.714969768430 -0.000000000503 -425.714969768503 -0.000000000073 -425.714969768496 0.000000000007 -425.714969768 7 4.233634456164e+02 -2.097439253885e+03 6.939133322851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 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 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 -13.997225 -13.997207 -9.906064 -9.906061 -9.896752 -9.896748 -9.877362 -9.877359 -9.867019 -9.867014 -0.873609 -0.748601 -0.712458 -0.679140 -0.603137 -0.602781 -0.591072 -0.561679 -0.501318 -0.499847 -0.451961 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.15943 0.83093 0.83998 0.77768 0.83914 1.04925 1.11751 0.07166 0.29683 0.31655 1.15943 0.83093 0.83999 0.77768 0.83914 1.04929 1.11747 0.07166 0.29688 0.31650 1.17436 0.81418 0.72668 0.53555 0.85115 0.86525 0.88524 0.03536 0.05050 0.10365 1.17436 0.81418 0.72668 0.53556 0.85116 0.86524 0.88525 0.03538 0.05046 0.10369 1.17439 0.81420 0.73553 0.61339 0.82801 0.85587 0.93058 0.04338 0.11076 0.24178 1.17439 0.81420 0.73553 0.61338 0.82801 0.85587 0.93057 0.04339 0.11076 0.24176 1.17427 0.81434 0.72574 0.68475 0.92577 0.89940 0.87597 0.22792 0.20041 0.16293 1.17427 0.81433 0.72500 0.69501 0.88892 0.89472 0.91500 0.17922 0.18771 0.22863 1.17427 0.81434 0.72574 0.68475 0.92576 0.89939 0.87599 0.22791 0.20038 0.16296 1.17427 0.81433 0.72500 0.69501 0.88892 0.89471 0.91500 0.17923 0.18771 0.22863 0.51617 0.30370 0.51617 0.30370 0.51465 0.30835 0.51316 0.26643 0.51465 0.30836 0.51316 0.26643 0.50522 0.26791 0.50522 0.26791 0.51009 0.29061 0.51176 0.28523 0.50840 0.24610 0.50988 0.28255 0.51091 0.27536 0.51151 0.27892 0.51009 0.29061 0.51176 0.28523 0.50840 0.24610 0.50988 0.28255 0.51091 0.27536 0.51151 0.27891 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 N N 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 -0.298965 -0.298965 -0.041929 -0.041958 -0.347882 -0.347859 -0.691504 -0.702813 -0.691499 -0.702805 0.180131 0.180130 0.176996 0.220412 0.176991 0.220405 0.226868 0.226867 0.199293 0.203003 0.245506 0.207573 0.213739 0.209575 0.199297 0.203004 0.245501 0.207573 0.213738 0.209576 0.00000 -1.04104826e-04 -6.11602311e-05 7.05803083e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -0.0002 1.7940 1.7940 -64.3101 -67.0856 -62.2677 0.3969 0.0001 -0.0003 0.2444 -2.5312 2.2868 0.3969 0.0001 -0.0003 -0.0064 -0.0109 0.2096 0.0002 -0.0038 1.2916 -0.0019 -0.0034 0.1845 -3.4713 -3533.4700 -369.8244 -272.0779 -72.8215 -0.0285 -28.9990 -0.0134 -0.0155 -0.0104 -653.4365 -637.1938 -102.2101 -0.0031 -0.0114 -2.0399 0 -425.7149698 3.285E-9 2.527E-5 0.1817073,-1.8818526,1.7001453,0.2951018,0.0000719,-0.0002229 C01 [X(C8H20N2)] -0.0001041 -0.0000612 0.7058031 @ 0.000048053 -0.000125522 0.000017234 -0.000048182 0.000128183 0.000016282 0.000004212 0.000006204 0.000014462 -0.000003798 -0.000006153 0.000014272 0.000043383 0.000067499 -0.000008195 -0.000044802 -0.000069227 -0.000007305 -0.000014643 0.000017579 -0.000012329 -0.000001857 -0.000002616 -0.000008061 0.000015139 -0.000017912 -0.000011936 0.000001532 0.000002318 -0.000008404 0.000002607 0.000001319 -0.000005431 -0.000002181 -0.000001206 -0.000005864 -0.000006123 -0.000022729 -0.000009495 -0.000003956 -0.000005972 0.000008218 0.000005572 0.000022813 -0.000009290 0.000004943 0.000006300 0.000008852 -0.000005932 0.000032004 -0.000008732 0.000006162 -0.000033205 -0.000007898 0.000011138 -0.000001174 0.000002186 0.000000069 -0.000008266 -0.000003048 0.000005382 -0.000003675 0.000007496 0.000000954 0.000000427 0.000004750 -0.000004266 0.000001387 0.000000721 0.000000702 0.000000047 -0.000000542 -0.000011493 0.000001023 0.000002269 0.000000334 0.000008480 -0.000002985 -0.000005120 0.000004178 0.000008057 -0.000001209 -0.000000625 0.000004714 0.000004136 -0.000001459 0.000000627 -0.000000757 -0.000000019 -0.000000624 124.099 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097501 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32553.inp" -scrdir="/scratch/" chk=000097501-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 000097501 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000139 0.000028 0.056312 0.022327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.510036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.4475005010 140 320 140 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 30 30 30 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 0 124.099 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.437341 0.000000 2.496001 3.794849 0.000000 3.794863 2.496011 6.180105 0.000000 1.479230 2.436627 1.549394 4.857885 0.000000 2.436606 1.479228 4.857773 1.549392 3.702423 0.000000 3.047664 4.307949 1.545733 6.372597 2.553892 5.003023 0.000000 3.846274 4.974134 1.546313 7.379724 2.538692 6.187709 2.554740 0.000000 4.308133 3.047695 6.372805 1.545736 5.003327 2.553908 6.481845 7.384962 0.000000 4.974097 3.846274 7.379618 1.546312 6.187758 2.538680 7.384637 8.685984 2.554733 0.000000 2.670339 4.058252 1.113233 6.463237 2.167416 5.054272 2.168982 2.164038 6.896701 7.579108 0.000000 4.058206 2.670366 6.463258 1.113235 5.054374 2.167419 6.896521 7.579259 2.168988 2.164036 6.664601 0.000000 2.171612 2.789335 2.187113 5.206110 1.119762 4.227354 3.509698 2.660681 5.363726 6.626941 2.572333 5.168821 0.000000 2.090426 2.608158 2.190685 4.726206 1.105389 3.770367 2.746287 2.876407 4.533852 6.092940 3.087221 5.037578 1.788682 0.000000 2.789155 2.171596 5.205839 2.187103 4.227207 1.119762 5.363287 6.626731 3.509706 2.660670 5.168542 2.572307 4.716648 4.532507 0.000000 2.608290 2.090447 4.726132 2.190679 3.770444 1.105390 4.533571 6.092904 2.746320 2.876362 5.037513 3.087224 4.532697 3.677581 1.788680 0.000000 1.038262 2.083493 2.710760 4.286617 2.096592 2.877813 3.389517 4.087238 5.063009 5.324662 2.437537 4.420337 2.533360 2.977177 2.828178 3.190355 0.000000 2.083498 1.038262 4.286722 2.710632 2.877854 2.096585 5.062941 5.324809 3.389315 4.087163 4.420560 2.437414 2.828387 3.190178 2.533439 2.977185 2.398592 0.000000 3.540944 4.575634 2.191704 6.474921 2.863590 5.260312 1.107404 2.777361 6.320623 7.523656 3.094023 7.066014 3.810865 2.612091 5.809599 4.687159 4.124875 5.388114 0.000000 4.001634 5.331253 2.202778 7.392859 3.520257 5.974352 1.106149 2.848645 7.556692 8.332566 2.488727 7.920206 4.363592 3.800535 6.220671 5.479901 4.152314 6.050644 1.789369 0.000000 2.663063 3.858007 2.191305 5.696614 2.744497 4.270349 1.103732 3.513225 5.945579 6.557563 2.550257 6.307616 3.811605 2.970075 4.536674 3.705074 2.976145 4.709299 1.787481 1.798465 0.000000 4.204009 5.143868 2.196355 7.406142 2.793269 6.348579 2.841747 1.107238 7.179634 8.752461 3.094593 7.658327 2.958612 2.689636 6.949588 6.176964 4.676473 5.555669 2.612697 3.264341 3.822738 0.000000 4.677103 5.914331 2.198737 8.312710 3.509130 7.040996 2.782794 1.105594 8.357129 9.552479 2.529017 8.558569 3.706897 3.868063 7.400192 6.866255 4.799057 6.305086 3.071068 2.627708 3.819573 1.786144 0.000000 4.118725 5.127251 2.207811 7.581451 2.803187 6.466998 3.524830 1.106480 7.644021 8.953471 2.505446 7.619635 2.462030 3.285493 6.868748 6.553759 4.241117 5.262322 3.817214 3.843340 4.371830 1.789364 1.790004 0.000000 4.575846 3.540944 6.475091 2.191706 5.260598 2.863591 6.320593 7.523919 1.107405 2.777362 7.066155 3.094029 5.809993 4.687428 3.810875 2.612104 5.388259 4.124682 6.061262 7.357552 5.724658 7.259007 8.424287 7.932495 0.000000 5.331431 4.001681 7.393118 2.202779 5.974699 3.520270 7.556733 8.332982 1.106151 2.848618 7.920422 2.488739 6.221171 5.480245 4.363589 3.800554 6.050671 4.152115 7.357641 8.639102 7.046761 8.081617 9.335459 8.527464 1.789369 0.000000 3.858288 2.663133 5.696965 2.191319 4.270765 2.744546 5.945732 6.558027 1.103732 3.513228 6.307951 2.550272 4.537210 3.705455 3.811643 2.970160 4.709460 2.975933 5.724818 7.046898 5.577475 6.286189 7.570471 6.768038 1.787473 1.798467 0.000000 5.143863 4.203986 7.405999 2.196348 6.348616 2.793244 7.179268 8.752402 2.841734 1.107238 7.658141 3.094588 6.949770 6.176988 2.958606 2.689566 5.555608 4.676392 7.258701 8.081141 6.285704 8.779271 9.552550 9.150382 2.612690 3.264308 3.822734 0.000000 5.914317 4.677112 8.312667 2.198738 7.041100 3.509122 8.356859 9.552566 2.782777 1.105595 8.558471 2.529021 7.400464 6.866359 3.706885 3.868024 6.304929 4.798952 8.424087 9.335100 7.570048 9.552705 10.461594 9.779040 3.071064 2.627666 3.819560 1.786146 0.000000 5.127124 4.118723 7.581239 2.207810 6.466952 2.803175 7.643598 8.953360 3.524825 1.106479 7.619372 2.505442 6.868869 6.553706 2.462014 3.285439 5.262073 4.241111 7.932143 8.526937 6.767485 9.150334 9.778837 9.173503 3.817214 3.843315 4.371839 1.789365 1.790006 0.000000 C8H20N2 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 0 124.099 AuxInfo=1/0/N:7,8,9,10,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s3;s4;s4;s3;s4;s5;s5;s6;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2009173 0.4016356 0.3941685 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= 5050 NPrTT= 24580 LenC2= 4677 LenP2D= 15642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.78D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.419127556378 -425.511793519697 -0.092665963319 -425.713907169727 -0.202113650030 -425.713921045661 -0.000013875933 -425.714905483673 -0.000984438012 -425.714970512763 -0.000065029091 -425.714973835930 -0.000003323166 -425.714966815409 0.000007020520 -425.714967060766 -0.000000245357 -425.714967049978 0.000000010788 -425.714967071788 -0.000000021811 -425.714967071960 -0.000000000172 -425.714967071986 -0.000000000026 -425.714967071995 -0.000000000009 -425.714967072 14 4.233634463779e+02 -2.097439226713e+03 6.939133127623e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 402653184 MDV= 353860470 LenX= 353860470 LenY= 353840429 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123601. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 9.27D+01 2.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 4.32D+00 5.17D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 7.22D-03 1.42D-02. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 7.52D-07 1.02D-04. 30 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 2.14D-11 6.93D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 6.16D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 393 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.510 -2.075 94.697 0.000 0.000 90.566 164.914 0.843 150.638 -0.001 0.000 147.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.200S 2017-06-27T14:22:39.000+02:00 -13.99722 -13.99721 -9.90606 -9.90606 -9.89675 -9.89675 -9.87736 -9.87736 -9.86702 -9.86701 -0.87361 -0.74860 -0.71246 -0.67914 -0.60314 -0.60278 -0.59107 -0.56168 -0.50132 -0.49985 -0.45196 -0.41477 -0.40667 -0.39654 -0.39517 -0.37217 -0.36685 -0.34083 -0.33262 -0.32992 -0.32723 -0.32009 -0.31548 -0.28862 -0.28243 -0.28071 -0.27472 -0.27325 -0.27030 -0.17908 -0.16171 0.06546 0.07706 0.09638 0.09771 0.12162 0.12167 0.12484 0.12505 0.13679 0.13748 0.14707 0.15962 0.16111 0.16787 0.17132 0.17571 0.18014 0.18078 0.19316 0.19595 0.20171 0.20654 0.21028 0.21994 0.22401 0.23229 0.23489 0.24730 0.24902 0.27192 0.29453 0.29478 0.30307 0.31302 0.31833 0.32353 0.33173 0.34243 0.35229 0.36948 0.37245 0.37508 0.38477 0.39864 0.40080 0.44076 0.44163 0.47007 0.47402 0.48669 0.49721 0.51527 0.51593 0.64787 0.69952 0.70201 0.72941 0.76817 0.79436 0.85968 0.87121 0.88509 0.93910 0.95545 0.96290 0.98001 0.99448 0.99652 1.01639 1.04925 1.05147 1.05687 1.07722 1.07982 1.08163 1.11257 1.13316 1.14499 1.15071 1.15246 1.18418 1.21645 1.24639 1.25965 1.28237 1.33730 1.33758 1.44878 1.60690 22.49675 22.51483 22.62324 22.62483 22.64369 22.64399 22.67407 22.67785 31.46354 31.53487 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 N N 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 -0.298955 -0.298955 -0.041931 -0.041962 -0.347908 -0.347885 -0.691492 -0.702815 -0.691484 -0.702807 0.180128 0.180127 0.177002 0.220419 0.176997 0.220412 0.226865 0.226864 0.199293 0.203004 0.245496 0.207578 0.213743 0.209575 0.199297 0.203005 0.245491 0.207578 0.213742 0.209577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.072090 -0.072091 0.138198 0.138165 0.049513 0.049524 -0.043698 -0.071920 -0.043692 -0.071910 0.00000 -9.55370035e-05 -1.30102930e-04 -7.05833081e-01 1.29509503e+02 -2.07462163e+00 9.46974549e+01 -3.45911102e-04 -1.30370485e-04 9.05655165e+01 -22.2654 -6.2984 -5.2310 -0.0003 0.0004 0.0008 25.1901 27.9496 48.6243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8010 27.9344 48.1687 94.4600 147.4159 169.3449 178.2808 197.0417 198.6172 227.7032 232.8540 247.5779 304.5559 341.6149 395.8993 400.9690 429.1571 477.7400 513.1742 696.7575 736.1886 825.7521 827.2902 908.4988 915.7845 918.6340 923.4245 941.0787 945.7778 965.0080 965.3346 1019.2025 1073.1384 1124.7909 1137.6167 1165.5069 1167.5707 1173.0017 1180.0571 1185.7293 1222.6522 1231.4868 1294.3894 1299.1137 1333.5256 1334.0201 1352.6841 1353.8268 1372.0158 1372.1856 1389.8052 1390.7533 1424.5703 1461.5790 1461.8364 1468.2322 1468.8992 1476.3511 1478.5333 1478.5710 1488.1254 1488.1355 1489.9101 1495.1359 2860.0815 2860.2279 2939.2106 2939.2696 2967.0219 2967.0781 2971.4750 2971.8517 3036.2014 3036.7979 3058.3050 3058.3382 3065.3614 3065.7240 3070.6486 3070.6529 3087.2328 3087.3290 3278.0309 3287.0393 2.5072 3.2762 3.1043 2.3341 1.9676 2.1478 2.6699 1.0750 1.1068 1.1030 1.2764 2.5474 2.6781 2.2761 2.3395 2.1288 2.0289 2.7665 3.5237 1.4722 1.3998 2.6867 2.4905 1.2936 1.2050 1.2169 1.3520 1.5141 1.4693 1.6457 1.6939 2.0742 2.9046 2.2377 2.2438 2.7366 2.0859 2.0882 1.7640 2.1518 1.3055 1.2445 1.2537 1.3092 1.4575 1.4555 1.4362 1.4260 1.2170 1.2176 1.2127 1.2176 1.1487 1.0547 1.0541 1.0599 1.0504 1.1282 1.0620 1.0472 1.0610 1.0842 1.0562 1.1227 1.0713 1.0720 1.0825 1.0825 1.0354 1.0354 1.0363 1.0363 1.0884 1.0887 1.0995 1.0995 1.0988 1.0987 1.0991 1.0992 1.0992 1.0992 1.0723 1.0755 0.0009 0.0015 0.0042 0.0123 0.0252 0.0363 0.0500 0.0246 0.0257 0.0337 0.0408 0.0920 0.1464 0.1565 0.2160 0.2016 0.2202 0.3720 0.5467 0.4211 0.4470 1.0794 1.0043 0.6291 0.5954 0.6050 0.6793 0.7901 0.7743 0.9030 0.9300 1.2695 1.9708 1.6680 1.7109 2.1902 1.6753 1.6928 1.4473 1.7824 1.1498 1.1120 1.2376 1.3018 1.5271 1.5261 1.5483 1.5399 1.3498 1.3508 1.3801 1.3876 1.3735 1.3275 1.3272 1.3462 1.3353 1.4489 1.3679 1.3488 1.3844 1.4146 1.3814 1.4787 5.1633 5.1673 5.5098 5.5099 5.3703 5.3706 5.3912 5.3925 5.9116 5.9157 6.0589 6.0589 6.0831 6.0842 6.1060 6.1063 6.1725 6.1729 6.7885 6.8465 0.0097 0.0829 0.6024 1.4027 1.0812 11.5700 0.2990 0.2510 0.5024 1.6902 0.0132 0.1261 7.3343 0.7749 0.3637 0.0229 1.6219 4.6491 4.0802 26.1583 122.9568 1.0002 2.8109 0.2513 4.3999 0.0762 36.5523 1.8514 0.5395 2.9041 1.9513 2.5008 23.4694 0.2652 3.5868 0.0112 0.1350 9.7544 16.6125 1.9709 2.5653 2.8578 3.8240 0.0351 4.2377 2.2882 1.3544 0.0084 29.6356 13.0516 21.2866 17.4970 1.5805 11.1846 0.0524 0.1164 0.5483 20.2109 0.2252 24.5987 19.9791 0.0619 1.6923 14.8816 196.5442 41.0150 12.5592 51.7447 73.6281 4.9277 28.7657 38.4892 2.8433 28.5797 14.5061 16.5841 34.4023 123.0004 0.4684 122.4787 52.7262 3.8084 54.9532 23.4744 7 7 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 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.02 0.02 0.04 0.02 -0.02 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