Gaussian 09 GINC-KIMIK2124 CBGUSER 000074523 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2279.inp" -scrdir="/scratch/" chk=000074523.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074523 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 6 10 25 7 10 26 6 8 13 14 7 9 15 16 17 18 19 20 11 21 22 12 23 24 27 28 29 30 31 32 1.2303 1.4367 1.3966 1.0154 1.444 1.3926 1.0154 1.5251 1.5304 1.0971 1.0967 1.525 1.5304 1.097 1.0967 1.0952 1.0955 1.0952 1.0954 1.5209 1.0962 1.0958 1.5209 1.0962 1.0958 1.0946 1.0945 1.0947 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 7 7 10 6 6 6 8 8 13 7 7 7 9 9 15 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 11 11 21 5 5 5 12 12 23 1 1 2 8 8 8 27 27 28 9 9 9 30 30 31 2 2 2 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 11 11 11 12 12 12 12 12 12 10 25 25 10 26 26 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 3 3 27 28 29 28 29 29 30 31 32 31 32 32 123.4457 118.2102 118.3432 122.8112 118.4405 118.7475 112.5879 109.6501 108.6738 109.2895 109.4524 107.0308 112.5977 109.648 108.6723 109.2892 109.451 107.0256 112.4291 107.37 109.0408 110.4536 109.5712 107.8461 112.4305 107.2356 109.0349 110.4735 109.6555 107.8778 111.4039 109.8227 110.3787 109.1177 108.7355 107.2793 111.4099 109.8206 110.3705 109.113 108.7406 107.2832 124.1902 124.2905 111.5193 110.9855 110.2548 111.0138 108.0923 108.3237 108.0647 110.984 110.2555 111.0175 108.09 108.323 108.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 25 25 25 6 6 25 25 10 10 10 26 26 26 7 7 26 26 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 9 9 9 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 17 18 4 17 18 1 3 1 3 5 19 20 5 19 20 1 2 1 2 2 17 18 2 17 18 2 17 18 11 21 22 11 21 22 11 21 22 3 19 20 3 19 20 3 19 20 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 89.9964 -148.3201 -31.7273 -89.6649 32.0186 148.6114 0.0387 179.9995 179.6996 -0.3396 90.0053 -148.3765 -31.8221 -89.6724 31.9458 148.5002 -0.035 -179.9958 179.6417 -0.319 61.1247 -58.7861 -177.454 -60.7765 179.3127 60.6448 -177.4534 62.6358 -56.0321 177.5406 56.5283 -61.553 -60.3541 178.6336 60.5523 56.563 -64.4493 177.4694 61.1165 -58.6382 -177.4096 -60.7895 179.4559 60.6845 -177.458 62.7873 -55.9841 177.5378 56.5288 -61.551 -60.3533 178.6378 60.5579 56.5566 -64.4524 177.4677 60.2774 -179.9816 -60.2569 -178.299 -58.5581 61.1666 -61.5859 58.1551 177.8797 60.2798 -179.9827 -60.2552 -178.2985 -58.5611 61.1665 -61.5804 58.157 177.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5683 LenP2D= 18591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.64D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00137 0.00236 0.00313 0.00363 0.00418 0.00437 0.00489 0.00975 0.01181 0.01430 0.01778 0.03448 0.03493 0.03562 0.03579 0.04164 0.04197 0.04724 0.04837 0.04880 0.04897 0.05020 0.05319 0.05483 0.05535 0.05537 0.05630 0.05645 0.07832 0.08374 0.08544 0.08613 0.09777 0.09854 0.11691 0.12183 0.12226 0.12365 0.12674 0.13021 0.13601 0.15788 0.15908 0.16000 0.16000 0.16001 0.16014 0.16202 0.19936 0.20752 0.21901 0.21921 0.21947 0.22007 0.22253 0.23216 0.25046 0.26245 0.28879 0.29407 0.29861 0.30001 0.30286 0.32949 0.33576 0.33954 0.34011 0.34050 0.34077 0.34110 0.34153 0.34161 0.34203 0.34218 0.34240 0.34280 0.34282 0.34286 0.34299 0.34393 0.34523 0.35140 0.36540 0.39431 0.45080 0.45219 0.46441 0.48977 0.72200 RFO step: Lambda=-5.15281472D-08. 1 2 3 0.00205025 0.00000250 0.00000000 0.00000199 0.00000022 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.40396 2.78021 2.64308 1.92805 2.78021 2.64310 1.92806 2.92469 2.92087 2.09278 2.09715 2.92472 2.92080 2.09283 2.09715 2.09495 2.08542 2.09490 2.08542 2.91827 2.09802 2.09694 2.91826 2.09803 2.09697 2.09006 2.08932 2.09053 2.09006 2.08932 2.09053 2.11334 2.06718 2.09570 2.11317 2.06717 2.09565 1.98929 1.89709 1.88731 1.91807 1.90445 1.86328 1.98953 1.89677 1.88743 1.91812 1.90443 1.86318 1.98868 1.89974 1.85374 1.91738 1.91357 1.88739 1.98850 1.89970 1.85381 1.91763 1.91340 1.88746 1.96742 1.90714 1.91001 1.91183 1.90306 1.86136 1.96735 1.90721 1.91016 1.91179 1.90305 1.86127 2.13993 2.13985 2.00340 1.93480 1.94787 1.93593 1.88284 1.87775 1.88196 1.93481 1.94785 1.93595 1.88284 1.87773 1.88197 1.72702 -2.40982 -0.38138 -1.28814 0.85820 2.88664 0.03650 -3.10516 3.04962 -0.09204 1.72373 -2.41294 -0.38439 -1.28922 0.85729 2.88584 0.03802 -3.10351 3.04889 -0.09264 1.11629 -1.02040 -3.09225 -1.02938 3.11711 1.04526 -3.04593 1.10056 -0.97128 3.12076 0.99069 -1.04152 -1.02824 3.12488 1.09268 1.00931 -1.12075 3.13023 1.11781 -1.01889 -3.09088 -1.02786 3.11862 1.04663 -3.04419 1.10229 -0.96969 3.12313 0.99311 -1.03910 -1.02607 3.12710 1.09489 1.01138 -1.11864 3.13234 1.04294 -3.14096 -1.04202 -3.11282 -1.01354 1.08541 -1.08191 1.01737 3.11632 1.04417 -3.13973 -1.04078 -3.11159 -1.01230 1.08665 -1.08082 1.01847 3.11742 -0.00012 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00007 -0.00005 -0.00002 0.00007 -0.00004 -0.00016 0.00010 -0.00007 0.00000 0.00010 0.00004 -0.00017 0.00010 -0.00006 0.00000 0.00010 0.00005 0.00005 -0.00004 0.00005 -0.00008 -0.00004 0.00007 0.00005 -0.00005 0.00006 -0.00008 -0.00005 0.00007 0.00004 -0.00004 -0.00014 0.00007 0.00004 0.00003 0.00004 -0.00004 -0.00015 0.00007 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0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00012 -0.00003 -0.00005 0.00010 -0.00004 -0.00004 0.00004 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00003 0.00007 -0.00011 -0.00007 0.00001 0.00005 0.00002 0.00007 -0.00010 -0.00004 0.00001 0.00007 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00006 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00009 -0.00012 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00109 0.00102 0.00109 0.00074 0.00066 0.00074 -0.00105 -0.00127 -0.00068 -0.00090 0.00072 0.00063 0.00069 0.00045 0.00036 0.00042 -0.00125 -0.00103 -0.00098 -0.00076 -0.00062 -0.00062 -0.00053 -0.00060 -0.00061 -0.00052 -0.00060 -0.00061 -0.00052 -0.00008 -0.00010 -0.00010 -0.00010 -0.00012 -0.00012 -0.00012 -0.00014 -0.00013 -0.00052 -0.00050 -0.00042 -0.00051 -0.00049 -0.00041 -0.00052 -0.00050 -0.00042 -0.00007 -0.00010 -0.00009 -0.00007 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-0.00104 0.00018 -0.00001 0.00013 -0.00021 -0.00040 -0.00026 -0.00143 -0.00142 -0.00102 -0.00102 -0.00145 -0.00138 -0.00131 -0.00140 -0.00133 -0.00126 -0.00147 -0.00140 -0.00132 -0.00069 -0.00081 -0.00073 -0.00070 -0.00081 -0.00073 -0.00060 -0.00071 -0.00064 -0.00141 -0.00130 -0.00123 -0.00136 -0.00125 -0.00118 -0.00144 -0.00133 -0.00127 -0.00076 -0.00088 -0.00080 -0.00075 -0.00088 -0.00079 -0.00066 -0.00078 -0.00070 -0.00010 -0.00009 -0.00006 -0.00005 -0.00003 0.00000 0.00003 0.00005 0.00008 -0.00027 -0.00027 -0.00024 -0.00022 -0.00021 -0.00018 -0.00012 -0.00011 -0.00008 2.40370 2.78008 2.64308 1.92807 2.78012 2.64311 1.92808 2.92482 2.92091 2.09278 2.09715 2.92483 2.92086 2.09282 2.09715 2.09498 2.08546 2.09493 2.08545 2.91828 2.09803 2.09693 2.91827 2.09804 2.09696 2.09009 2.08934 2.09055 2.09009 2.08934 2.09055 2.11344 2.06722 2.09560 2.11326 2.06720 2.09557 1.98917 1.89716 1.88725 1.91805 1.90453 1.86333 1.98939 1.89686 1.88738 1.91811 1.90450 1.86323 1.98879 1.89973 1.85386 1.91720 1.91346 1.88747 1.98859 1.89967 1.85395 1.91745 1.91332 1.88754 1.96753 1.90710 1.90984 1.91189 1.90306 1.86140 1.96745 1.90716 1.90997 1.91186 1.90307 1.86131 2.13998 2.13994 2.00327 1.93481 1.94788 1.93596 1.88284 1.87770 1.88196 1.93481 1.94787 1.93597 1.88284 1.87769 1.88197 1.72758 -2.40943 -0.38083 -1.28788 0.85830 2.88690 0.03516 -3.10651 3.04859 -0.09308 1.72391 -2.41295 -0.38426 -1.28943 0.85689 2.88558 0.03659 -3.10493 3.04787 -0.09365 1.11484 -1.02179 -3.09355 -1.03079 3.11578 1.04401 -3.04740 1.09916 -0.97260 3.12007 0.98989 -1.04224 -1.02893 3.12407 1.09194 1.00871 -1.12147 3.12959 1.11640 -1.02020 -3.09211 -1.02922 3.11737 1.04545 -3.04563 1.10096 -0.97096 3.12237 0.99223 -1.03990 -1.02682 3.12622 1.09410 1.01072 -1.11942 3.13164 1.04284 -3.14105 -1.04208 -3.11287 -1.01357 1.08540 -1.08188 1.01742 3.11639 1.04389 -3.14000 -1.04101 -3.11180 -1.01251 1.08648 -1.08094 1.01835 3.11734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000013 0.007122 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.144114e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 6 10 25 7 10 26 6 8 13 14 7 9 15 16 17 18 19 20 11 21 22 12 23 24 27 28 29 30 31 32 1.2721 1.4712 1.3987 1.0203 1.4712 1.3987 1.0203 1.5477 1.5457 1.1075 1.1098 1.5477 1.5456 1.1075 1.1098 1.1086 1.1036 1.1086 1.1036 1.5443 1.1102 1.1097 1.5443 1.1102 1.1097 1.106 1.1056 1.1063 1.106 1.1056 1.1063 -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 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 6 6 10 7 7 10 6 6 6 8 8 13 7 7 7 9 9 15 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 11 11 21 5 5 5 12 12 23 1 1 2 8 8 8 27 27 28 9 9 9 30 30 31 2 2 2 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 11 11 11 12 12 12 12 12 12 10 25 25 10 26 26 8 13 14 13 14 14 9 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 3 3 27 28 29 28 29 29 30 31 32 31 32 32 121.0856 118.4407 120.075 121.0756 118.4398 120.0717 113.9781 108.6952 108.1347 109.8972 109.1167 106.7584 113.9919 108.6769 108.1416 109.9004 109.1156 106.7526 113.9432 108.8469 106.2116 109.8578 109.6396 108.1395 113.9324 108.845 106.2157 109.8721 109.6299 108.1437 112.7247 109.2713 109.4358 109.5399 109.0372 106.6482 112.7207 109.2751 109.4439 109.5377 109.0369 106.6426 122.6088 122.6046 114.7866 110.856 111.6046 110.9208 107.8787 107.587 107.8284 110.8564 111.6037 110.9215 107.8788 107.586 107.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 25 25 25 6 6 25 25 10 10 10 26 26 26 7 7 26 26 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 9 9 9 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 17 18 4 17 18 1 3 1 3 5 19 20 5 19 20 1 2 1 2 2 17 18 2 17 18 2 17 18 11 21 22 11 21 22 11 21 22 3 19 20 3 19 20 3 19 20 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 98.9511 -138.0724 -21.8514 -73.8053 49.1713 165.3923 2.0913 -177.9126 174.7303 -5.2736 98.7626 -138.2512 -22.024 -73.867 49.1193 165.3464 2.1781 -177.818 174.6885 -5.3076 63.9586 -58.4649 -177.1728 -58.9794 178.5971 59.8892 -174.5191 63.0574 -55.6505 178.8063 56.7624 -59.6744 -58.9135 179.0426 62.6057 57.8295 -64.2145 179.3487 64.0459 -58.3783 -177.0942 -58.8922 178.6837 59.9678 -174.4191 63.1567 -55.5592 178.9421 56.901 -59.5359 -58.7894 179.1696 62.7326 57.9478 -64.0932 179.4698 59.7561 -179.9637 -59.7031 -178.3517 -58.0714 62.1892 -61.989 58.2912 178.5518 59.8264 -179.8935 -59.6322 -178.2807 -58.0006 62.2607 -61.9262 58.3539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322814 0.000000 2.320254 2.305835 0.000000 3.560477 2.462159 4.470749 0.000000 3.548455 4.473797 2.468035 6.664624 0.000000 2.885545 1.436722 3.675337 1.525125 5.683626 0.000000 2.874977 3.679224 1.443987 5.684259 1.525003 4.964715 0.000000 4.593416 3.004912 4.836648 1.530409 7.245029 2.541887 6.117886 0.000000 4.585718 4.844512 3.008842 7.247843 1.530410 6.120559 2.541931 7.651486 0.000000 1.230310 1.396646 1.392609 3.334716 3.329921 2.495325 2.490738 4.042977 4.041417 0.000000 5.656148 4.418418 6.052330 2.520718 8.453021 3.886827 7.209518 1.520867 8.971128 5.275705 0.000000 5.647602 6.058629 4.422209 8.455086 2.520819 7.211360 3.886875 8.970777 1.520879 5.273660 10.334232 0.000000 3.117908 2.730528 4.290730 1.097074 6.389109 2.157516 5.312456 2.157543 7.176187 3.148190 2.760191 8.414837 0.000000 4.305745 3.387887 5.475855 1.096686 7.562980 2.144711 6.666037 2.159342 8.160948 4.255770 2.732470 9.290444 1.763820 0.000000 3.105742 4.290001 2.735000 6.387488 1.097028 5.309837 2.157347 7.171907 2.157505 3.142551 8.411544 2.760282 6.132766 7.180986 0.000000 4.291147 5.478022 3.394482 7.562040 1.096693 6.664443 2.144589 8.157579 2.159329 4.249940 9.287786 2.732523 7.181426 8.456521 1.763728 0.000000 3.841752 2.050146 4.313071 2.166289 6.272365 1.095186 5.677335 2.788387 6.476294 3.307887 4.184557 7.488504 3.069900 2.501057 5.898903 7.311184 0.000000 2.590573 2.071501 3.963993 2.155304 5.608742 1.095457 5.076716 3.482239 6.181146 2.636461 4.670967 7.125385 2.489858 2.445094 5.043349 6.538221 1.770536 0.000000 3.832213 4.318559 2.054688 6.273297 2.166443 5.677678 1.095202 6.473746 2.787626 3.303814 7.486728 4.184236 5.902099 7.312832 3.069947 2.502229 6.346642 5.939004 0.000000 2.577003 3.963328 2.077707 5.606649 2.156255 5.074086 1.095436 6.175665 3.482922 2.629649 7.120815 4.671955 5.043013 6.537609 2.491203 2.445940 5.936205 5.065625 1.770888 0.000000 5.243376 3.326229 5.319579 2.163691 7.703631 2.763036 6.693547 1.096183 7.923894 4.577768 2.146315 9.183359 3.065758 2.520677 7.611155 8.682636 2.558989 3.754732 7.047743 6.889196 0.000000 4.350003 2.709066 4.138223 2.170435 6.599974 2.810497 5.387310 1.095769 6.959156 3.614595 2.141103 8.350624 2.500873 3.071227 6.674998 7.486902 3.160670 3.812698 5.609729 5.520965 1.765187 0.000000 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0.48209 -1.16274 0.84939 -0.86779 -0.05482 0.97874 0.35439 0.90282 0.18319 -0.33136 0.12916 -0.19853 0.01849 -0.12825 0.09861 0.05789 -0.13022 -0.13673 0.18331 0.12241 0.04552 -0.00178 -0.05157 0.05190 0.07895 -0.05917 -0.08094 0.07467 0.02544 0.02142 0.00618 -0.00163 0.00317 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85929 0.96774 0.83343 1.23461 1.14243 1.04092 0.43033 0.41246 0.21648 1.15907 0.83128 0.81830 0.68030 1.04016 1.14125 0.96068 0.25495 0.38055 0.12818 1.15907 0.83128 0.81831 0.68210 1.03940 1.14061 0.96078 0.25637 0.38120 0.12764 1.17428 0.81422 0.72927 0.58553 0.88673 0.90508 0.88438 0.08256 0.14657 0.12336 1.17428 0.81422 0.72925 0.58568 0.88646 0.90551 0.88446 0.08216 0.14753 0.12286 1.17426 0.81426 0.73308 0.61388 0.83389 0.88266 0.94641 0.06291 0.13314 0.22762 1.17427 0.81426 0.73318 0.61523 0.83206 0.88207 0.94511 0.06300 0.13399 0.22549 1.17426 0.81429 0.72708 0.58130 0.88749 0.90407 0.88389 0.11534 0.14155 0.14069 1.17426 0.81429 0.72709 0.58126 0.88751 0.90422 0.88369 0.11496 0.14175 0.14034 1.17444 0.81451 0.79303 0.08630 0.83794 0.80952 0.87286 0.12953 0.14263 0.05643 1.17422 0.81434 0.72688 0.67167 0.88981 0.91104 0.92177 0.15780 0.20096 0.22308 1.17422 0.81434 0.72686 0.67174 0.88984 0.91097 0.92184 0.15778 0.20079 0.22321 0.51552 0.25525 0.51794 0.28755 0.51549 0.25474 0.51787 0.28736 0.52080 0.27557 0.51457 0.22913 0.52076 0.27562 0.51440 0.22884 0.52004 0.28998 0.51963 0.27149 0.52003 0.29001 0.51962 0.27144 0.50448 0.21707 0.50404 0.21681 0.51495 0.26862 0.51629 0.26935 0.51535 0.27425 0.51493 0.26861 0.51627 0.26930 0.51535 0.27426 -0.0184 -0.0228 -4.1575 4.1576 -72.0983 -74.2929 -78.7155 4.4850 -0.0155 -0.0231 2.9373 0.7427 -3.6800 4.4850 -0.0155 -0.0231 -0.3984 0.0079 -8.6433 -0.0711 -0.0129 7.9299 -0.0127 -0.0731 5.0620 -0.3066 -4897.8233 -421.1111 -384.9853 99.5718 -0.4904 37.9810 0.0597 -0.0423 -0.1157 -866.5565 -860.5308 -123.3347 -0.1363 -0.1086 10.7522 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343548 0.000000 2.343511 2.356438 0.000000 3.702178 2.531393 4.599725 0.000000 3.699529 4.597743 2.531252 6.903062 0.000000 2.850370 1.471225 3.732391 1.547678 5.821176 0.000000 2.850113 3.732287 1.471222 5.824189 1.547697 4.993952 0.000000 4.851053 3.134329 5.107577 1.545658 7.580544 2.593968 6.447629 0.000000 4.849337 5.106719 3.135214 7.581134 1.545619 6.445461 2.594155 8.017619 0.000000 1.272120 1.398657 1.398668 3.453041 3.451183 2.499129 2.499012 4.266125 4.265340 0.000000 5.978989 4.559147 6.335997 2.572554 8.835137 3.966829 7.576312 1.544284 9.334555 5.531725 0.000000 5.974677 6.332154 4.558817 8.831929 2.572455 7.570107 3.966926 9.330990 1.544275 5.528587 10.708257 0.000000 3.344623 2.775471 4.385548 1.107453 6.656096 2.172679 5.436151 2.186467 7.483211 3.284590 2.815593 8.801258 0.000000 4.363422 3.456067 5.577001 1.109763 7.762351 2.167041 6.749325 2.178105 8.501078 4.332282 2.795757 9.683292 1.779540 0.000000 3.340102 4.381387 2.774350 6.652871 1.107477 5.430341 2.172475 7.479315 2.186492 3.280901 8.800500 2.814561 6.494682 7.406464 0.000000 4.360263 5.575027 3.455968 7.762794 1.109765 6.746212 2.167149 8.501325 2.178058 4.330332 9.687930 2.796560 7.410272 8.597087 1.779494 0.000000 3.757134 2.108850 4.407021 2.188591 6.378847 1.108597 5.730160 2.838314 6.820153 3.303870 4.267276 7.827565 3.093450 2.520782 5.913384 7.367744 0.000000 2.391120 2.070967 3.916331 2.182027 5.675001 1.103558 4.956613 3.534502 6.496880 2.541426 4.750994 7.522983 2.501168 2.466020 5.138093 6.508408 1.791255 0.000000 3.757942 4.407768 2.108804 6.383899 2.188774 5.731556 1.108573 6.824514 2.838115 3.304543 7.836809 4.267999 5.921422 7.373012 3.093436 2.521781 6.490191 5.818683 0.000000 2.391693 3.916745 2.071016 5.678900 2.181916 4.957466 1.103555 6.499852 3.534505 2.541870 7.530052 4.750839 5.144529 6.512840 2.501284 2.465410 5.818308 4.732851 1.791281 0.000000 5.432561 3.467535 5.607984 2.180452 8.009380 2.816077 7.024482 1.110222 8.310836 4.774824 2.182723 9.531821 3.099119 2.533720 7.832501 8.996425 2.607056 3.808587 7.461669 7.172682 0.000000 4.674684 2.816987 4.449293 2.182160 6.968662 2.841056 5.796522 1.109654 7.293960 3.873829 2.175787 8.663588 2.535544 3.095098 7.004381 7.894605 3.186164 3.850672 6.050571 5.977604 1.780401 0.000000 5.433191 5.610679 3.470842 8.014497 2.180473 7.026251 2.817446 8.315912 1.110229 4.776889 9.541097 2.182691 7.840743 9.000753 3.099194 2.532904 7.461531 7.173023 2.608114 3.809155 8.673611 7.487999 0.000000 4.673721 4.448391 2.817096 6.968373 2.182244 5.794616 2.840341 7.292324 1.109671 3.873153 8.664612 2.175788 7.006990 7.893643 2.536547 3.095157 6.046844 5.975678 3.183920 3.850478 7.481517 6.568071 1.780356 0.000000 3.247883 1.020280 2.528013 2.963311 4.842749 2.152959 3.998288 3.048721 5.062140 2.104155 4.498240 6.321914 3.318619 3.951597 4.773267 5.874962 2.456670 2.983111 4.500503 4.409380 3.250010 2.470929 5.454796 4.267592 0.000000 3.247824 2.527990 1.020287 4.844187 2.963573 3.998274 2.152953 5.062388 3.050255 2.104138 6.324895 4.498617 4.776800 5.876171 3.317825 3.952133 4.499779 4.409010 2.456354 2.983086 5.451147 4.268471 3.254590 2.470983 2.276128 0.000000 5.809783 4.735858 6.217545 2.836078 8.682587 4.289125 7.318847 2.196414 9.289985 5.468699 1.106010 10.719831 2.627976 3.155628 8.724101 9.447421 4.829297 4.950273 7.496266 7.175234 3.107732 2.537753 9.426372 8.728736 4.768855 6.303329 0.000000 6.847591 5.227099 6.908611 3.537644 9.437497 4.791866 8.180525 2.205568 9.794932 6.259280 1.105621 11.181591 3.831726 3.813086 9.475583 10.316708 4.964655 5.677322 8.344586 8.242304 2.531545 2.524869 9.924473 9.072895 4.967750 6.751849 1.787870 0.000000 6.441695 5.156270 7.100878 2.836764 9.546697 4.277751 8.333142 2.197423 10.117154 6.147076 1.106259 11.442447 3.176837 2.606029 9.410461 10.394305 4.473502 4.922431 8.683127 8.204808 2.548072 3.103388 10.402229 9.444400 5.222402 7.165434 1.785066 1.787500 0.000000 5.803670 6.210359 4.733792 8.675041 2.836529 7.308699 4.288841 9.281621 2.196413 5.463223 10.714494 1.106013 8.720881 9.438256 2.627439 3.157851 7.482489 7.164821 4.829605 4.950292 9.412121 8.723278 3.107703 2.537343 6.296678 4.766908 10.791332 11.245544 11.364825 0.000000 6.844443 6.906254 5.227562 9.435517 3.537554 8.175870 4.792025 9.792538 2.205551 6.257365 11.182510 1.105623 9.477413 10.313192 3.831265 3.813339 8.337038 8.236860 4.964911 5.677228 9.916267 9.073291 2.531048 2.525250 6.750344 4.969015 11.251889 11.567206 11.951742 1.787875 0.000000 6.436434 7.096975 5.156173 9.543925 2.836112 8.326601 4.278118 10.114715 2.197425 6.143647 11.444279 1.106259 9.411860 10.389941 3.174363 2.606268 8.673404 8.196689 4.475604 4.921962 10.393977 9.444520 2.548512 3.103409 7.162882 5.223502 11.372230 11.952934 12.181699 1.785057 1.787509 0.000000 2.2120939 0.2656703 0.2606197 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5604 LenP2D= 18281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.66D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.585775796153 -538.583909073854 0.001866722298 -538.863168588276 -0.279259514422 -538.772533898152 0.090634690124 -538.947575964115 -0.175042065962 -538.980738318106 -0.033162353992 -538.981048352670 -0.000310034563 -538.981126670901 -0.000078318232 -538.981129623065 -0.000002952163 -538.981221250043 -0.000091626978 -538.981221343744 -0.000000093701 -538.981221501366 -0.000000157623 -538.981221542820 -0.000000041454 -538.981221552915 -0.000000010094 -538.981221553655 -0.000000000741 -538.981221553688 -0.000000000033 -538.981221553687 0.000000000002 -538.981221554 17 5.369347891391e+02 -2.704843186687e+03 9.041354517598e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.25731024e-03 -8.96829668e-03 -1.63569832e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000129190 0.000123179 0.052098078 -0.014252023 -0.003440628 -0.006971814 0.008717498 -0.000149215 -0.005039240 0.002507347 -0.000164161 -0.003058714 -0.002068249 0.000306924 -0.003163763 0.004663189 0.004225459 0.007249065 -0.002083398 -0.002561142 0.004648551 0.001542844 0.000358684 0.004495966 -0.001547982 -0.000323138 0.004461040 0.002391816 0.001508793 -0.048908360 0.003559698 -0.002948642 -0.004009766 -0.003549079 0.002941274 -0.004011913 -0.002573946 -0.003420544 0.004933783 0.006487724 0.003853911 0.003511504 0.002552164 0.003469731 0.004927537 -0.006409907 -0.003871008 0.003551382 0.004244623 0.007382494 -0.003262364 -0.003250511 0.002325366 0.005171356 -0.004178278 -0.007328034 -0.003265468 0.003513044 -0.002018097 0.004997722 0.000596984 0.006823467 -0.006102771 -0.006841977 -0.003069168 -0.002727279 -0.000592399 -0.006860196 -0.006037813 0.006821914 0.003021241 -0.002757171 0.001108777 -0.000011499 -0.003388586 -0.001236803 -0.000167412 -0.003237500 -0.000322013 -0.005299015 0.004872061 0.004754683 -0.004333565 -0.005193341 0.005729855 0.003210245 0.003286132 0.000324144 0.005331334 0.004814409 -0.004751197 0.004270191 -0.005206937 -0.005729351 -0.003186828 0.003324214 0.052098078 0.008474226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.990299498040 -538.990328307751 -0.000028809711 -538.990328316626 -0.000000008875 -538.990328330364 -0.000000013737 -538.990328337044 -0.000000006680 -538.990328338090 -0.000000001045 -538.990328338112 -0.000000000022 -538.990328338116 -0.000000000005 -538.990328338 8 5.361653138504e+02 -2.672643744422e+03 8.885170748937e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137854. IVT= 97654 IEndB= 97654 NGot= 4160749568 MDV= 4077698275 LenX= 4077698275 LenY= 4077672234 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= 12880 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 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 -18.709779 -14.009691 -14.009684 -10.009551 -9.921732 -9.921728 -9.892717 -9.892708 -9.886469 -9.886446 -9.881524 -9.881511 -0.938767 -0.837190 -0.817921 -0.715524 -0.707066 -0.660069 -0.637898 -0.583163 -0.561531 -0.539361 -0.514673 -0.508929 -0.504406 -0.441114 -0.420385 -0.401028 -0.390134 -0.385093 -0.378642 -0.375716 -0.363842 -0.349680 -0.343101 -0.328761 -0.326639 -0.317492 -0.312529 -0.300746 -0.292467 -0.281777 -0.281261 -0.279608 -0.278536 -0.203071 -0.195440 -0.193302 0.022722 0.037309 0.079750 0.088130 0.093188 0.104647 0.107852 0.115244 0.129064 0.130376 0.137508 0.141984 0.152074 0.153980 0.156415 0.162308 0.169558 0.172904 0.178309 0.179933 0.189623 0.191145 0.201817 0.204329 0.213304 0.218012 0.220088 0.225948 0.235028 0.248831 0.268885 0.269010 0.275552 0.281809 0.291679 0.294122 0.299290 0.303507 0.308871 0.311517 0.327610 0.351496 0.354939 0.355480 0.377763 0.388557 0.394133 0.398495 0.411152 0.424845 0.436503 0.438696 0.470660 0.478861 0.489795 0.495319 0.511458 0.535112 0.571721 0.591936 0.624481 0.657431 0.677769 0.728458 0.762722 0.804343 0.814718 0.836089 0.839438 0.862830 0.881233 0.900207 0.940974 0.943424 0.958781 0.980255 1.004494 1.011573 1.016401 1.025678 1.054538 1.058421 1.079296 1.088997 1.091408 1.109974 1.118310 1.120086 1.146796 1.148289 1.200916 1.207160 1.222017 1.223697 1.316094 1.367107 1.393384 1.435691 1.500927 1.704220 22.379160 22.489858 22.501285 22.591042 22.593465 22.644142 22.647951 22.663522 22.666883 31.475344 31.514322 41.572158 29.118205 22.046261 22.046830 15.961005 15.958919 15.959327 15.959172 15.959173 15.957971 15.957989 15.957777 15.957779 2.322089 2.221361 1.885317 1.377334 1.397948 1.449815 1.486679 1.508929 1.449051 1.496492 1.303733 1.438931 1.403177 1.177347 1.008888 1.033625 1.176818 1.168790 1.033300 1.188680 1.171062 1.256882 1.444255 1.198534 1.892791 1.128740 1.140945 1.294274 1.321602 1.083174 1.100402 1.233129 1.241748 2.138395 2.280217 1.787791 2.247097 1.274345 1.275438 1.051198 1.005447 1.109624 1.033405 1.484686 1.097510 1.008547 1.065154 1.088021 1.194367 1.299528 1.249705 1.317200 1.238407 0.873002 0.912737 1.234033 1.283992 1.428194 1.023300 1.020371 1.278791 1.289368 1.248918 1.360903 1.423980 1.807200 1.345797 1.360321 1.120881 1.442126 1.402463 1.747546 1.643552 1.411969 1.656321 1.525660 1.309465 1.946719 1.754533 1.491060 1.303678 1.667165 1.742270 2.577519 2.553267 2.363727 2.443412 2.050951 2.217535 2.442469 2.045892 2.584617 1.687130 2.996353 1.932313 1.999748 2.108001 2.560516 2.030194 2.268983 2.185105 2.639812 3.042458 2.558661 2.829526 2.998140 3.093708 2.834172 3.060691 2.809089 3.001602 2.977317 2.997752 2.858058 2.829460 2.872287 2.548965 2.573484 2.592647 2.644861 2.664905 2.647480 2.576455 2.586323 2.664328 2.788668 2.789543 2.699438 2.561222 2.620969 2.746966 2.797710 3.115517 3.295796 3.512620 5.095565 57.396199 57.415060 57.415247 57.405198 57.405086 57.389057 57.387948 57.371501 57.372151 80.072814 80.075020 105.846380 5.361653138504D+02 PT3608.500S Tue Jun 6 15:50:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270127 -0.394705 -0.396763 -0.331974 -0.332411 -0.422102 -0.418654 -0.369972 -0.369372 0.282827 -0.691564 -0.691583 0.229228 0.194512 0.229766 0.194764 0.203626 0.256292 0.203614 0.256752 0.189981 0.208884 0.189961 0.208942 0.278446 0.279150 0.216434 0.214360 0.210405 0.216460 0.214428 0.210393 0.00000 -9.92173 -9.89272 -9.89271 -9.88647 -9.88645 -9.88152 -9.88151 -0.93877 -0.83719 -0.81792 -0.71552 -0.70707 -0.66007 -0.63790 -0.58316 -0.56153 -0.53936 -0.51467 -0.50893 -0.50441 -0.44111 -0.42039 -0.40103 -0.39013 -0.38509 -0.37864 -0.37572 -0.36384 -0.34968 -0.34310 -0.32876 -0.32664 -0.31749 -0.31253 -0.30075 -0.29247 -0.28178 -0.28126 -0.27961 -0.27854 -0.20307 -0.19544 -0.19330 0.02272 0.03731 0.07975 0.08813 0.09319 0.10465 0.10785 0.11524 0.12906 0.13038 0.13751 0.14198 0.15207 0.15398 0.15642 0.16231 0.16956 0.17290 0.17831 0.17993 0.18962 0.19114 0.20182 0.20433 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13250 0.85924 0.96935 0.85411 1.24610 1.13243 1.00913 0.45035 0.42899 0.23220 1.15911 0.83127 0.81808 0.69775 1.01087 1.15033 0.95945 0.23509 0.40535 0.13799 1.15911 0.83127 0.81810 0.69771 1.01064 1.15073 0.95923 0.23487 0.40568 0.13783 1.17432 0.81425 0.72747 0.60294 0.87663 0.90361 0.87266 0.08125 0.16055 0.11270 1.17432 0.81425 0.72747 0.60295 0.87677 0.90367 0.87247 0.08160 0.16090 0.11203 1.17432 0.81427 0.73087 0.63642 0.81441 0.88170 0.93520 0.05532 0.14455 0.20181 1.17432 0.81427 0.73088 0.63640 0.81421 0.88274 0.93435 0.05539 0.14525 0.20109 1.17431 0.81432 0.72552 0.59846 0.87587 0.89815 0.87478 0.11017 0.14613 0.13386 1.17431 0.81432 0.72552 0.59842 0.87604 0.89800 0.87475 0.11051 0.14617 0.13344 1.17451 0.81453 0.79303 0.11144 0.83442 0.79316 0.86157 0.11037 0.14785 0.05347 1.17426 0.81437 0.72520 0.68621 0.88056 0.90180 0.91693 0.16006 0.20106 0.22573 1.17426 0.81437 0.72521 0.68619 0.88082 0.90151 0.91697 0.16051 0.20057 0.22576 0.51143 0.27071 0.51210 0.29807 0.51141 0.27072 0.51211 0.29801 0.51479 0.28479 0.50778 0.23318 0.51479 0.28479 0.50779 0.23321 0.51395 0.29598 0.51489 0.29578 0.51394 0.29594 0.51489 0.29592 0.50011 0.22186 0.50011 0.22189 0.51051 0.27497 0.51132 0.27512 0.51055 0.27947 0.51051 0.27498 0.51132 0.27512 0.51055 0.27947 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.314388 -0.405279 -0.405171 -0.326383 -0.326437 -0.388870 -0.388903 -0.351559 -0.351478 0.305644 -0.686198 -0.686168 0.217858 0.189831 0.217868 0.189880 0.200426 0.259047 0.200421 0.259007 0.190075 0.189326 0.190119 0.189190 0.278034 0.277995 0.214520 0.213559 0.209979 0.214517 0.213556 0.209982 0.00000 6.86964299e-05 -8.93228904e-03 -1.61566072e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -0.0227 -4.1066 4.1067 -69.4888 -75.3647 -79.9409 3.9886 -0.0226 -0.0183 5.4427 -0.4332 -5.0094 3.9886 -0.0226 -0.0183 -0.0888 0.0748 -12.9018 0.0069 0.0259 8.4079 -0.0310 -0.1322 4.2838 1.3246 -5251.7425 -364.1099 -460.4464 91.8121 -0.0079 39.5964 0.0068 0.2986 -0.2121 -928.9497 -938.2550 -130.1741 -0.0038 0.1451 14.2926 0 -538.9903283 4.66E-9 1.864E-5 4.0464784,-0.3220866,-3.7243918,2.965395,-0.0167842,-0.0136284 C01 [X(C9H20N2O1)] 0.0000687 -0.0089323 -1.6156607 @ 0.000004714 0.000000731 -0.000120069 0.000003307 -0.000012959 0.000027719 0.000004002 0.000013886 0.000015083 0.000021484 -0.000005008 0.000013333 -0.000015801 0.000006870 0.000022535 -0.000060284 0.000000190 -0.000005861 0.000049269 -0.000004083 -0.000002226 0.000014335 -0.000003251 -0.000011343 -0.000013649 0.000000729 -0.000017452 -0.000006529 0.000007316 0.000079018 -0.000004890 0.000000765 -0.000018058 0.000002599 0.000001178 -0.000015816 0.000002955 0.000003209 -0.000002645 0.000001465 0.000002118 -0.000000134 -0.000004400 -0.000002814 -0.000003342 -0.000000562 -0.000000972 0.000000095 0.000010288 0.000001739 -0.000010397 0.000003297 -0.000003842 0.000013378 -0.000010649 0.000000677 -0.000009366 -0.000002473 0.000000213 0.000013064 -0.000011020 0.000000466 0.000004575 -0.000005953 -0.000000997 0.000010875 0.000012225 -0.000001226 0.000005951 0.000005673 -0.000000004 0.000010468 -0.000002274 -0.000008596 -0.000009598 0.000002310 0.000005396 -0.000006461 0.000001632 -0.000008413 0.000006018 0.000004800 -0.000001789 -0.000004533 0.000004355 -0.000001738 0.000007607 -0.000001494 0.000007026 0.000005037 -0.000004723 0.000001843 -0.000004044 -0.000004009 0.000001343 0.000006592 152.10909999999996 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000074523 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30177.inp" -scrdir="/scratch/" chk=000074523-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074523 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 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000123 0.000020 0.066479 0.024088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.390582e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.9710172431 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343548 0.000000 2.343511 2.356438 0.000000 3.702177 2.531393 4.599725 0.000000 3.699529 4.597744 2.531251 6.903062 0.000000 2.850370 1.471226 3.732392 1.547677 5.821176 0.000000 2.850113 3.732288 1.471222 5.824189 1.547696 4.993953 0.000000 4.851053 3.134329 5.107577 1.545658 7.580543 2.593967 6.447629 0.000000 4.849337 5.106719 3.135214 7.581133 1.545619 6.445461 2.594155 8.017619 0.000000 1.272120 1.398657 1.398669 3.453040 3.451182 2.499129 2.499013 4.266125 4.265339 0.000000 5.978990 4.559147 6.335998 2.572555 8.835137 3.966829 7.576313 1.544284 9.334555 5.531725 0.000000 5.974677 6.332154 4.558817 8.831928 2.572455 7.570107 3.966926 9.330989 1.544275 5.528587 10.708257 0.000000 3.344622 2.775471 4.385548 1.107453 6.656096 2.172679 5.436151 2.186467 7.483211 3.284590 2.815594 8.801258 0.000000 4.363422 3.456067 5.577002 1.109763 7.762351 2.167040 6.749326 2.178105 8.501078 4.332282 2.795758 9.683292 1.779540 0.000000 3.340102 4.381388 2.774351 6.652871 1.107478 5.430342 2.172475 7.479315 2.186493 3.280901 8.800501 2.814561 6.494682 7.406464 0.000000 4.360263 5.575027 3.455968 7.762794 1.109765 6.746212 2.167149 8.501325 2.178057 4.330332 9.687930 2.796560 7.410271 8.597087 1.779494 0.000000 3.757134 2.108850 4.407022 2.188590 6.378847 1.108597 5.730160 2.838314 6.820153 3.303869 4.267276 7.827565 3.093450 2.520782 5.913384 7.367744 0.000000 2.391121 2.070967 3.916331 2.182027 5.675001 1.103558 4.956613 3.534502 6.496880 2.541426 4.750995 7.522983 2.501168 2.466021 5.138093 6.508408 1.791255 0.000000 3.757941 4.407768 2.108804 6.383899 2.188774 5.731556 1.108573 6.824513 2.838115 3.304543 7.836809 4.267998 5.921421 7.373012 3.093436 2.521781 6.490190 5.818683 0.000000 2.391692 3.916745 2.071016 5.678900 2.181916 4.957466 1.103555 6.499851 3.534505 2.541871 7.530052 4.750839 5.144528 6.512840 2.501285 2.465411 5.818308 4.732851 1.791281 0.000000 5.432560 3.467535 5.607984 2.180452 8.009380 2.816077 7.024482 1.110222 8.310835 4.774823 2.182724 9.531821 3.099119 2.533720 7.832501 8.996425 2.607055 3.808587 7.461669 7.172681 0.000000 4.674684 2.816986 4.449293 2.182160 6.968662 2.841056 5.796522 1.109654 7.293960 3.873829 2.175787 8.663588 2.535544 3.095098 7.004381 7.894605 3.186163 3.850672 6.050571 5.977604 1.780401 0.000000 5.433191 5.610679 3.470841 8.014497 2.180472 7.026252 2.817445 8.315912 1.110229 4.776888 9.541098 2.182691 7.840742 9.000753 3.099194 2.532904 7.461531 7.173023 2.608113 3.809156 8.673610 7.487999 0.000000 4.673720 4.448391 2.817095 6.968372 2.182244 5.794616 2.840341 7.292324 1.109672 3.873152 8.664611 2.175788 7.006989 7.893643 2.536547 3.095157 6.046844 5.975678 3.183920 3.850478 7.481516 6.568070 1.780356 0.000000 3.247884 1.020280 2.528013 2.963311 4.842749 2.152960 3.998289 3.048722 5.062140 2.104155 4.498241 6.321913 3.318620 3.951598 4.773267 5.874962 2.456670 2.983111 4.500503 4.409380 3.250010 2.470929 5.454796 4.267591 0.000000 3.247824 2.527990 1.020287 4.844187 2.963572 3.998275 2.152953 5.062388 3.050255 2.104137 6.324896 4.498617 4.776800 5.876171 3.317825 3.952133 4.499779 4.409010 2.456353 2.983086 5.451146 4.268471 3.254590 2.470982 2.276128 0.000000 5.809783 4.735857 6.217546 2.836079 8.682587 4.289125 7.318847 2.196414 9.289985 5.468699 1.106011 10.719831 2.627976 3.155627 8.724101 9.447421 4.829297 4.950273 7.496265 7.175234 3.107732 2.537754 9.426372 8.728736 4.768856 6.303329 0.000000 6.847591 5.227099 6.908611 3.537644 9.437497 4.791866 8.180526 2.205569 9.794933 6.259280 1.105621 11.181592 3.831726 3.813086 9.475583 10.316709 4.964655 5.677322 8.344586 8.242304 2.531546 2.524870 9.924473 9.072895 4.967751 6.751849 1.787870 0.000000 6.441695 5.156269 7.100879 2.836764 9.546697 4.277751 8.333142 2.197423 10.117154 6.147076 1.106259 11.442447 3.176837 2.606029 9.410461 10.394305 4.473502 4.922431 8.683127 8.204807 2.548072 3.103388 10.402229 9.444399 5.222403 7.165434 1.785066 1.787500 0.000000 5.803671 6.210359 4.733792 8.675041 2.836529 7.308699 4.288841 9.281620 2.196414 5.463223 10.714494 1.106014 8.720880 9.438256 2.627439 3.157851 7.482488 7.164821 4.829605 4.950292 9.412121 8.723278 3.107703 2.537343 6.296677 4.766908 10.791332 11.245544 11.364824 0.000000 6.844443 6.906255 5.227561 9.435517 3.537554 8.175871 4.792025 9.792538 2.205552 6.257364 11.182511 1.105623 9.477413 10.313192 3.831265 3.813339 8.337038 8.236860 4.964911 5.677228 9.916267 9.073291 2.531048 2.525251 6.750343 4.969016 11.251889 11.567207 11.951743 1.787875 0.000000 6.436435 7.096975 5.156173 9.543925 2.836113 8.326602 4.278118 10.114715 2.197425 6.143647 11.444280 1.106260 9.411860 10.389941 3.174364 2.606268 8.673404 8.196689 4.475604 4.921963 10.393977 9.444520 2.548512 3.103410 7.162882 5.223502 11.372230 11.952934 12.181699 1.785057 1.787509 0.000000 C9H20N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,8,9,4,5,6,7,10,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:9.3,12.1/rA:32O1NNCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s3s5;s4;s5;s1s2s3;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s3;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2120938 0.2656702 0.2606196 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= 6328 NPrTT= 31188 LenC2= 5604 LenP2D= 18281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.66D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.615999080181 -538.554393338855 0.061605741326 -538.848891063362 -0.294497724507 -538.781822849717 0.067068213645 -538.947484166621 -0.165661316904 -538.989345416211 -0.041861249591 -538.989948772082 -0.000603355870 -538.990010895877 -0.000062123795 -538.990013158244 -0.000002262367 -538.990325748616 -0.000312590373 -538.990325890137 -0.000000141520 -538.990325890694 -0.000000000558 -538.990325981804 -0.000000091109 -538.990325989466 -0.000000007662 -538.990325989609 -0.000000000144 -538.990325989616 -0.000000000007 -538.990325989623 -0.000000000007 -538.990325990 17 5.361653163220e+02 -2.672643710041e+03 8.885170504863e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138126. IVT= 97926 IEndB= 97926 NGot= 4160749568 MDV= 4077698003 LenX= 4077698003 LenY= 4077671962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749084 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049519. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.18D+02 5.60D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 5.69D+01 2.78D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.10D-01 3.62D-02. 95 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 6.05D-05 7.39D-04. 38 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 3.68D-09 6.95D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.05D-13 5.90D-08. 1 vectors produced by pass 6 Test12= 5.43D-15 1.01D-09 XBig12= 9.30D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.854 0.036 106.014 -6.988 0.030 98.230 183.583 0.107 194.437 -20.710 0.169 156.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT829.300S Tue Jun 6 15:52:07 2017 -18.70978 -14.00969 -14.00969 -10.00955 -9.92173 -9.92173 -9.89272 -9.89271 -9.88647 -9.88645 -9.88152 -9.88151 -0.93877 -0.83719 -0.81792 -0.71552 -0.70707 -0.66007 -0.63790 -0.58316 -0.56153 -0.53936 -0.51467 -0.50893 -0.50441 -0.44111 -0.42039 -0.40103 -0.39013 -0.38509 -0.37864 -0.37572 -0.36384 -0.34968 -0.34310 -0.32876 -0.32664 -0.31749 -0.31253 -0.30075 -0.29247 -0.28178 -0.28126 -0.27961 -0.27854 -0.20307 -0.19544 -0.19330 0.02272 0.03731 0.07975 0.08813 0.09319 0.10465 0.10785 0.11525 0.12906 0.13038 0.13751 0.14198 0.15207 0.15398 0.15641 0.16231 0.16956 0.17290 0.17831 0.17993 0.18962 0.19114 0.20182 0.20433 0.21330 0.21801 0.22009 0.22595 0.23503 0.24883 0.26889 0.26901 0.27556 0.28181 0.29168 0.29412 0.29929 0.30351 0.30887 0.31152 0.32761 0.35149 0.35494 0.35548 0.37777 0.38856 0.39413 0.39849 0.41115 0.42484 0.43650 0.43869 0.47066 0.47886 0.48979 0.49532 0.51146 0.53511 0.57174 0.59194 0.62448 0.65743 0.67777 0.72846 0.76273 0.80434 0.81472 0.83609 0.83945 0.86283 0.88123 0.90021 0.94097 0.94342 0.95878 0.98026 1.00449 1.01157 1.01640 1.02568 1.05454 1.05842 1.07930 1.08900 1.09141 1.10997 1.11831 1.12009 1.14680 1.14829 1.20091 1.20716 1.22202 1.22370 1.31610 1.36711 1.39338 1.43569 1.50093 1.70422 22.37916 22.48986 22.50128 22.59104 22.59346 22.64414 22.64795 22.66352 22.66688 31.47534 31.51432 41.57216 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 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.314389 -0.405294 -0.405186 -0.326403 -0.326461 -0.388843 -0.388875 -0.351561 -0.351473 0.305668 -0.686190 -0.686161 0.217860 0.189833 0.217869 0.189882 0.200418 0.259045 0.200413 0.259005 0.190076 0.189327 0.190118 0.189189 0.278035 0.277996 0.214517 0.213558 0.209978 0.214514 0.213555 0.209980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.314389 -0.127259 -0.127191 0.081290 0.081290 0.070620 0.070543 0.027842 0.027835 0.305668 -0.048137 -0.048112 0.00000 -4.35227372e-04 -1.61567596e+00 -5.74379204e-03 1.47853587e+02 3.61102906e-02 1.06014464e+02 -6.98791308e+00 3.03725244e-02 9.82296228e+01 -12.1496 -5.1966 -0.0011 -0.0009 -0.0008 6.1024 20.5102 25.9358 46.7969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6202 23.4933 46.7834 60.4204 65.8806 78.0951 108.7343 123.5368 190.9086 218.7862 224.0960 231.0258 257.9791 276.2406 301.2412 323.8262 364.5257 465.2712 484.3105 515.2165 528.3540 643.7056 709.0454 733.9892 738.6755 796.5311 835.0651 838.1494 852.2030 899.0638 945.5135 962.1162 978.7780 997.6490 1042.7417 1056.9264 1091.5538 1114.8070 1117.4312 1129.5961 1135.1449 1173.4296 1215.9846 1228.4927 1233.4931 1262.3385 1264.7480 1290.1979 1290.7352 1312.4591 1312.6691 1351.0438 1352.4713 1363.2222 1370.0278 1389.2443 1389.4052 1443.3523 1450.8583 1455.4326 1456.3390 1465.6420 1471.6021 1471.9523 1476.4492 1476.5933 1485.0073 1485.1433 1505.1303 1631.3097 2955.8789 2955.9820 2973.2293 2973.2755 2974.8659 2975.0313 2981.6832 2982.5184 3001.1021 3001.2443 3042.5425 3042.7154 3071.1473 3071.1540 3072.6204 3072.7609 3074.6051 3074.9908 3551.0792 3558.6385 3.4183 3.6166 3.6844 3.7805 1.5702 1.9240 2.9237 2.9446 3.9309 2.0652 1.1516 1.3341 1.3723 1.9771 2.9833 1.9564 2.5850 2.7530 1.5307 1.7617 2.7264 3.3149 7.6538 1.1895 1.1924 1.6690 2.3087 1.4863 1.8567 1.6002 1.5412 1.5821 1.7644 2.3271 3.4755 2.4671 2.9992 2.0771 2.0908 1.7034 2.0710 3.0063 1.4736 1.3247 1.4305 1.3331 1.3916 1.0960 1.1061 1.2625 1.2629 1.4315 1.5133 1.3466 1.3053 1.2127 1.2127 1.2382 1.0927 1.0913 1.0848 1.3051 1.0695 1.0737 1.0426 1.0425 1.0720 1.0718 2.2202 5.1019 1.0588 1.0588 1.0498 1.0499 1.0471 1.0479 1.0669 1.0669 1.0988 1.0988 1.1009 1.1009 1.1000 1.1000 1.0994 1.0995 1.0980 1.0979 1.0775 1.0766 0.0007 0.0012 0.0048 0.0081 0.0040 0.0069 0.0204 0.0265 0.0844 0.0582 0.0341 0.0420 0.0538 0.0889 0.1595 0.1209 0.2024 0.3511 0.2115 0.2755 0.4484 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