Gaussian 09 GINC-KIMIK2031 CBGUSER 000241502 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1097 0 1 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5389.inp" -scrdir="/scratch/" chk=000241502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241502 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 3 9 21 4 10 22 4 5 12 7 13 6 14 15 8 11 16 8 17 18 19 20 10 23 24 25 26 27 28 29 1.5022 1.4967 1.0255 1.5017 1.4968 1.0256 1.556 1.5391 1.1213 1.54 1.121 1.5424 1.1083 1.1048 1.5441 1.5329 1.1202 1.533 1.1083 1.105 1.1074 1.1061 1.5434 1.1123 1.1107 1.1123 1.1107 1.0946 1.0949 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 9 4 4 10 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 6 6 14 5 5 5 8 8 11 4 4 4 8 8 17 6 6 6 7 7 19 1 1 1 10 10 23 2 2 2 9 9 25 6 6 6 27 27 28 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 11 11 11 11 11 11 9 21 21 10 22 22 4 5 12 5 12 12 3 7 13 7 13 13 6 14 15 14 15 15 8 11 16 11 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 110.4343 109.8767 109.3649 110.4555 109.8352 109.3406 107.7942 109.3261 111.6677 110.0222 108.5686 109.4385 107.8639 109.4274 111.7308 109.7153 108.5916 109.4787 111.7701 109.4861 110.2365 109.6101 109.8958 105.658 110.8093 111.6264 107.4309 111.5267 107.532 107.6892 110.407 109.8244 110.4624 110.3161 109.9763 105.759 113.0282 108.9548 109.6726 109.5104 109.5129 105.9129 109.6509 112.8688 107.8477 109.2788 109.5716 107.5561 109.6767 112.8589 107.8285 109.2689 109.5782 107.5626 111.4452 111.3552 111.5641 107.5755 107.4199 107.2549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 21 21 21 3 3 3 21 21 21 10 10 10 22 22 22 4 4 4 22 22 22 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 5 5 5 11 11 11 16 16 16 5 5 5 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 5 12 4 5 12 10 23 24 10 23 24 3 7 13 3 7 13 9 25 26 9 25 26 2 7 13 2 7 13 2 7 13 6 14 15 6 14 15 6 14 15 8 17 18 8 17 18 8 17 18 8 11 16 8 11 16 8 11 16 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 6 19 20 6 19 20 6 19 20 2 25 26 2 25 26 2 25 26 -62.0163 178.405 57.1522 177.2556 57.6769 -63.5759 59.4339 -62.6459 178.6865 -179.5329 58.3873 -60.2803 -61.9348 178.7572 57.3436 177.3806 58.0726 -63.341 59.3248 -62.7542 178.5887 -179.6958 58.2253 -60.4319 62.2572 -178.6178 -58.9966 -178.6065 -59.4815 60.1397 -58.8663 60.2587 179.8799 175.6217 53.9761 -61.8456 57.4263 -64.2193 179.959 -61.7839 176.5705 60.7488 176.3172 54.4531 -61.8206 58.1582 -63.7059 -179.9796 -60.9187 177.2172 60.9435 -53.3093 71.6463 -170.5092 68.2647 -166.7797 -48.9352 -176.0363 -51.0807 66.7638 52.4637 -69.5206 174.9706 -72.5482 165.4675 49.9587 169.6016 47.6173 -67.8915 56.8653 176.9928 -63.2066 -178.5795 -58.452 61.3487 -60.824 59.3035 179.1042 -55.4129 66.2591 -178.0088 66.1605 -172.1675 -56.4354 -177.5615 -55.8895 59.8426 -56.9827 67.2146 -175.1656 67.2164 -168.5863 -50.9665 -175.1697 -50.9724 66.6473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5101 LenP2D= 17967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00485 0.00507 0.00615 0.00695 0.00754 0.00796 0.01780 0.01957 0.02087 0.02998 0.03720 0.03962 0.04102 0.04170 0.04461 0.04630 0.04702 0.04723 0.04912 0.04939 0.05370 0.05399 0.05453 0.05531 0.05587 0.05738 0.05893 0.06166 0.07469 0.07612 0.08024 0.08272 0.08295 0.08342 0.08596 0.08690 0.09314 0.10480 0.11130 0.12066 0.13174 0.14075 0.15078 0.15741 0.15948 0.16010 0.16079 0.17689 0.19596 0.20218 0.20978 0.26265 0.26903 0.27420 0.27895 0.28517 0.28680 0.29123 0.30297 0.30561 0.30859 0.31455 0.31606 0.32213 0.32264 0.32364 0.32487 0.32531 0.32565 0.32796 0.32902 0.32986 0.33143 0.33151 0.33261 0.34272 0.34337 0.35030 0.43471 0.43820 RFO step: Lambda=-4.42048117D-08. 1 2 0.00025527 0.00000006 0.00000162 0.00000162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.80518 2.80160 1.94604 2.80182 2.80169 1.94577 2.92500 2.91328 2.11521 2.91107 2.12013 2.93890 2.09477 2.09776 2.94213 2.92795 2.09780 2.92634 2.09223 2.09657 2.09681 2.09339 2.91394 2.11198 2.08976 2.11181 2.08972 2.09066 2.09055 2.08751 1.96056 1.95082 1.96225 1.96161 1.95141 1.96312 1.89184 1.93325 1.93861 1.92582 1.85637 1.91639 1.89516 1.94391 1.94615 1.92451 1.85400 1.89813 1.96465 1.88439 1.91496 1.91648 1.91432 1.86627 1.91820 1.96400 1.87372 1.95724 1.87775 1.86827 1.93165 1.90005 1.91652 1.93783 1.91439 1.86209 1.96713 1.89824 1.91387 1.89801 1.91894 1.86464 1.89995 1.96733 1.90394 1.88394 1.91385 1.89440 1.89932 1.96677 1.90428 1.88400 1.91433 1.89476 1.93422 1.93269 1.95796 1.88078 1.87722 1.87790 -1.04593 3.12208 0.98750 3.01262 0.89744 -1.23714 1.04104 -1.04868 3.12890 -3.02360 1.16987 -0.93574 -1.04463 3.11614 0.99222 3.01139 0.88897 -1.23495 1.03743 -1.05156 3.12569 -3.02481 1.16938 -0.93655 1.00928 -3.13965 -1.08588 3.12904 -1.01990 1.03387 -1.07655 1.05770 3.11147 3.08887 0.97062 -1.05736 0.99389 -1.12436 3.13085 -1.04682 3.11812 1.09014 3.11329 0.97885 -1.05385 1.00802 -1.12642 3.12407 -1.01832 3.13043 1.09773 -0.93039 1.26424 -2.96779 1.16947 -2.91909 -0.86793 -3.06771 -0.87308 1.17808 0.91654 -1.18956 3.06038 -1.28193 2.89515 0.86191 2.95141 0.84531 -1.18794 0.97850 3.06476 -1.12006 -3.13138 -1.04512 1.05324 -1.07588 1.01038 3.10874 -0.97123 1.13500 -3.11223 1.14097 -3.03598 -1.00003 -3.08854 -0.98230 1.05365 -0.99615 1.14357 -3.07815 1.14461 -2.99885 -0.93738 -3.07784 -0.93811 1.12335 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00016 0.00014 0.00002 0.00018 0.00014 0.00002 -0.00004 0.00003 -0.00005 0.00005 -0.00006 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00002 0.00002 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-0.00011 0.00004 0.00004 -0.00005 0.00011 0.00007 -0.00001 0.00014 -0.00013 -0.00021 -0.00001 -0.00005 -0.00014 0.00006 -0.00009 -0.00018 0.00002 -0.00006 -0.00025 -0.00013 -0.00003 -0.00021 -0.00009 -0.00012 -0.00031 -0.00019 -0.00003 -0.00008 0.00011 0.00013 0.00008 0.00027 0.00004 -0.00001 0.00018 0.00002 0.00010 0.00003 -0.00013 -0.00005 -0.00012 -0.00007 0.00001 -0.00006 0.00003 0.00007 -0.00006 0.00003 0.00008 -0.00005 -0.00005 -0.00001 -0.00014 0.00056 0.00062 0.00030 0.00063 0.00069 0.00038 0.00038 0.00044 0.00013 2.80525 2.80171 1.94613 2.80198 2.80182 1.94587 2.92501 2.91326 2.11518 2.91110 2.12007 2.93890 2.09480 2.09779 2.94203 2.92783 2.09777 2.92623 2.09226 2.09660 2.09683 2.09347 2.91375 2.11194 2.08984 2.11178 2.08980 2.09068 2.09060 2.08760 1.96057 1.95062 1.96215 1.96164 1.95120 1.96305 1.89183 1.93323 1.93868 1.92576 1.85635 1.91642 1.89514 1.94387 1.94615 1.92448 1.85401 1.89821 1.96471 1.88436 1.91496 1.91654 1.91434 1.86615 1.91817 1.96394 1.87377 1.95714 1.87780 1.86836 1.93175 1.89997 1.91651 1.93789 1.91443 1.86197 1.96712 1.89826 1.91388 1.89804 1.91905 1.86446 1.90017 1.96731 1.90401 1.88388 1.91378 1.89425 1.89956 1.96673 1.90442 1.88392 1.91422 1.89458 1.93427 1.93274 1.95796 1.88078 1.87719 1.87782 -1.04596 3.12214 0.98749 3.01288 0.89780 -1.23686 1.04067 -1.04910 3.12861 -3.02432 1.16910 -0.93637 -1.04453 3.11632 0.99231 3.01174 0.88940 -1.23461 1.03697 -1.05208 3.12533 -3.02560 1.16854 -0.93724 1.00952 -3.13950 -1.08564 3.12921 -1.01981 1.03405 -1.07639 1.05778 3.11164 3.08885 0.97052 -1.05731 0.99392 -1.12441 3.13095 -1.04674 3.11811 1.09028 3.11317 0.97864 -1.05386 1.00797 -1.12655 3.12413 -1.01841 3.13025 1.09775 -0.93045 1.26399 -2.96792 1.16944 -2.91930 -0.86802 -3.06783 -0.87338 1.17789 0.91651 -1.18964 3.06049 -1.28180 2.89523 0.86218 2.95145 0.84530 -1.18775 0.97853 3.06486 -1.12003 -3.13151 -1.04517 1.05313 -1.07595 1.01038 3.10868 -0.97120 1.13508 -3.11229 1.14100 -3.03590 -1.00009 -3.08859 -0.98231 1.05351 -0.99559 1.14419 -3.07784 1.14525 -2.99816 -0.93701 -3.07746 -0.93767 1.12348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.001472 0.000255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.840690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 3 9 21 4 10 22 4 5 12 7 13 6 14 15 8 11 16 8 17 18 19 20 10 23 24 25 26 27 28 29 1.4844 1.4825 1.0298 1.4827 1.4826 1.0297 1.5478 1.5416 1.1193 1.5405 1.1219 1.5552 1.1085 1.1101 1.5569 1.5494 1.1101 1.5486 1.1072 1.1095 1.1096 1.1078 1.542 1.1176 1.1059 1.1175 1.1058 1.1063 1.1063 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 9 4 4 10 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 6 6 14 5 5 5 8 8 11 4 4 4 8 8 17 6 6 6 7 7 19 1 1 1 10 10 23 2 2 2 9 9 25 6 6 6 27 27 28 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 11 11 11 11 11 11 9 21 21 10 22 22 4 5 12 5 12 12 3 7 13 7 13 13 6 14 15 14 15 15 8 11 16 11 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 112.3319 111.7738 112.4289 112.3921 111.8078 112.4785 108.3944 110.767 111.0743 110.3413 106.3623 109.801 108.5849 111.378 111.5059 110.2664 106.2264 108.7546 112.566 107.9676 109.719 109.8063 109.6822 106.9291 109.9046 112.5289 107.3561 112.1414 107.5874 107.0439 110.6755 108.8649 109.8083 111.0294 109.6864 106.6899 112.7084 108.7609 109.6568 108.7479 109.9471 106.8358 108.8594 112.7199 109.0877 107.9418 109.6557 108.5409 108.8229 112.6875 109.1072 107.9451 109.6828 108.5616 110.8227 110.7351 112.1831 107.7606 107.557 107.5957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 21 21 21 3 3 3 21 21 21 10 10 10 22 22 22 4 4 4 22 22 22 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 5 5 5 11 11 11 16 16 16 5 5 5 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 1 1 1 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 5 12 4 5 12 10 23 24 10 23 24 3 7 13 3 7 13 9 25 26 9 25 26 2 7 13 2 7 13 2 7 13 6 14 15 6 14 15 6 14 15 8 17 18 8 17 18 8 17 18 8 11 16 8 11 16 8 11 16 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 6 19 20 6 19 20 6 19 20 2 25 26 2 25 26 2 25 -59.9272 178.8822 56.5797 172.6101 51.4196 -70.8829 59.647 -60.0847 179.2727 -173.2398 67.0285 -53.614 -59.8526 178.5418 56.8499 172.54 50.9344 -70.7575 59.4405 -60.2501 179.0888 -173.3087 67.0007 -53.6604 57.8277 -179.8887 -62.2165 179.2806 -58.4358 59.2364 -61.6819 60.6017 178.2738 176.9794 55.6127 -60.582 56.9456 -64.4211 179.3842 -59.9783 178.6551 62.4604 178.3784 56.0841 -60.381 57.7554 -64.539 178.9959 -58.3455 179.3602 62.8951 -53.3073 72.4357 -170.0416 67.0057 -167.2513 -49.7286 -175.7666 -50.0236 67.4991 52.5141 -68.1569 175.3468 -73.4492 165.8798 49.3835 169.1034 48.4324 -68.0639 56.064 175.5978 -64.1748 -179.4148 -59.8811 60.3464 -61.6434 57.8903 178.1178 -55.6475 65.031 -178.3177 65.3727 -173.9489 -57.2975 -176.9601 -56.2816 60.3697 -57.0752 65.522 -176.3649 65.5815 -171.8213 -53.7082 -176.3472 -53.75 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883481 0.000000 1.502228 2.471745 0.000000 2.471103 1.501662 1.555969 0.000000 2.481079 3.838745 1.539075 2.535673 0.000000 3.861838 4.353170 2.551217 2.987351 1.542424 0.000000 3.836321 2.482895 2.531627 1.539953 2.972566 2.566389 0.000000 4.318675 3.841392 2.957386 2.523474 2.540776 1.544104 1.533013 0.000000 1.496694 2.485613 2.463077 2.909191 3.817122 5.013151 4.324462 5.217226 0.000000 2.485148 1.496780 2.909639 2.462998 4.325668 5.247471 3.818950 4.985824 1.543433 0.000000 4.517660 4.861044 3.156543 3.795162 2.543982 1.532945 3.184533 2.543868 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15948 0.83080 0.83895 0.82990 0.89419 0.92952 1.18536 0.09521 0.12704 0.44253 1.15948 0.83080 0.83944 0.82650 0.89778 0.92856 1.18305 0.09748 0.12135 0.44597 1.17438 0.81406 0.73012 0.54937 0.81943 0.85358 0.90627 -0.00092 0.05862 0.16363 1.17440 0.81407 0.73120 0.54445 0.81914 0.87013 0.88733 -0.00314 0.06488 0.13130 1.17428 0.81414 0.72163 0.65488 0.86569 0.89324 0.90975 0.11265 0.16725 0.20862 1.17433 0.81417 0.72191 0.56925 0.88038 0.86117 0.87067 0.07533 0.02169 0.02884 1.17426 0.81418 0.72152 0.64613 0.86211 0.89568 0.91370 0.10642 0.16908 0.20282 1.17429 0.81421 0.72258 0.63085 0.88728 0.87009 0.90532 0.14152 0.08379 0.19565 1.17435 0.81423 0.73314 0.61855 0.83943 0.87799 0.90586 0.11530 0.12150 0.20015 1.17435 0.81423 0.73319 0.61847 0.83932 0.85719 0.92677 0.12498 0.10365 0.20565 1.17422 0.81431 0.72592 0.68627 0.92038 0.92103 0.88188 0.24358 0.24574 0.14858 0.51271 0.25708 0.51157 0.27570 0.51232 0.25975 0.51623 0.29866 0.51507 0.29341 0.51218 0.26079 0.51608 0.29481 0.51567 0.28111 0.51559 0.29041 0.51185 0.24428 0.51192 0.24461 0.51340 0.29186 0.51397 0.28604 0.51341 0.29215 0.51395 0.28624 0.51615 0.26610 0.51596 0.26679 0.51642 0.25848 -0.1460 0.0145 0.0796 0.1669 -66.2807 -64.5868 -72.8682 0.5780 -0.6297 3.6569 1.6312 3.3251 -4.9563 0.5780 -0.6297 3.6569 20.8961 -0.9703 5.3893 9.5854 2.5690 0.1616 -2.4419 0.9354 0.2640 5.8548 -1653.6328 -570.2210 -260.4300 -1.5848 -12.0092 7.3815 0.8634 -10.6383 -0.2323 -371.1443 -339.1354 -157.7925 -1.3253 -1.6258 0.6058 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 0 136.1097 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836403 0.000000 1.484439 2.461084 0.000000 2.459567 1.482661 1.547844 0.000000 2.490596 3.829042 1.541644 2.536029 0.000000 3.882166 4.378496 2.575933 3.009774 1.555200 0.000000 3.826931 2.497291 2.533915 1.540472 2.973442 2.585237 0.000000 4.331287 3.861220 2.974011 2.540787 2.547803 1.556909 1.548555 0.000000 1.482545 2.459886 2.464537 2.907151 3.826501 5.039774 4.326616 5.236803 0.000000 2.460409 1.482592 2.909796 2.463965 4.324795 5.274345 3.830809 5.004749 1.541993 0.000000 4.559583 4.936427 3.217966 3.844967 2.581821 1.549405 3.229958 2.577396 5.532081 5.914954 0.000000 2.156701 2.674327 1.119321 2.150545 2.190582 2.827818 2.731767 3.319445 2.719822 3.276648 2.888953 0.000000 2.675406 2.162549 2.150591 1.121924 2.720979 3.318472 2.177869 2.757645 3.281755 2.729313 4.482699 3.060163 0.000000 2.681967 4.124611 2.158652 2.785871 1.108504 2.194474 3.385261 2.844951 4.079655 4.447660 3.524265 3.092155 2.500348 0.000000 2.749479 4.636849 2.182614 3.500669 1.110086 2.194050 3.979912 3.512085 4.125324 4.950017 2.753685 2.540108 3.735904 1.782613 0.000000 4.642817 5.376839 3.501570 3.944896 2.163566 1.110110 3.511433 2.168129 5.925998 6.198964 2.154364 3.857882 4.024360 2.428627 2.544835 0.000000 4.142602 2.708865 2.797385 2.168364 3.392916 2.894881 1.107162 2.203252 4.474092 4.106995 2.970587 2.527873 3.091281 4.071707 4.220639 3.917459 0.000000 4.634962 2.758184 3.499131 2.182266 3.977655 3.538009 1.109459 2.187797 4.953268 4.131584 4.214124 3.745508 2.528458 4.208806 5.028244 4.331747 1.778272 0.000000 4.534271 4.179634 3.399975 2.810823 2.840486 2.183199 2.175709 1.109585 5.507213 5.168456 3.510935 4.025434 2.563557 2.689164 3.854254 2.409817 3.103698 2.483979 0.000000 5.384277 4.676978 3.973362 3.502093 3.509179 2.193506 2.189898 1.107776 6.230236 5.941023 2.741603 4.127717 3.779325 3.861603 4.354664 2.552147 2.527734 2.528039 1.780550 0.000000 1.029800 3.815926 2.097176 3.376850 2.663818 4.147807 4.611951 4.907939 2.103195 3.380756 4.688161 2.549353 3.585157 2.901872 2.488274 4.787007 4.844736 5.510528 5.141941 5.933321 0.000000 3.815697 1.029657 3.377885 2.095887 4.613853 4.952581 2.670594 4.131863 3.380624 2.103709 5.537448 3.585021 2.554996 4.827420 5.512468 5.917891 2.923895 2.499009 4.367941 4.809527 4.816244 0.000000 2.174141 2.730859 2.770909 3.338766 4.191566 5.249112 4.528722 5.523013 1.117614 2.165309 5.425359 2.551197 3.996087 4.693593 4.373611 6.215544 4.397488 5.210578 5.990326 6.416553 2.554530 3.642016 0.000000 2.119699 3.419634 3.412738 3.893736 4.608941 5.951409 5.369402 6.213956 1.105855 2.178949 6.496407 3.735512 4.067949 4.710698 4.776206 6.755697 5.572445 5.953133 6.383324 7.242503 2.412992 4.241095 1.804986 0.000000 2.730990 2.173714 3.342176 2.771686 4.523870 5.545536 4.192374 5.200526 2.165286 1.117524 6.429126 3.991924 2.562061 4.366706 5.203830 6.344457 4.714841 4.375557 5.123369 6.187918 3.641765 2.554477 3.078021 2.450572 0.000000 3.420205 2.119970 3.895738 3.411849 5.368374 6.257667 4.615631 5.924083 2.179279 1.105831 6.766765 4.061872 3.745412 5.546441 5.950609 7.224809 4.741543 4.786055 6.138585 6.787657 4.241126 2.414245 2.450708 2.541280 1.805128 0.000000 4.726871 5.624598 3.603069 4.563402 2.813996 2.200751 4.206077 3.539699 5.778208 6.416658 1.106330 3.233295 5.162138 3.765629 2.527884 2.509445 3.949944 5.240286 4.352617 3.774252 4.610687 6.340670 5.623134 6.643564 6.937456 7.275470 0.000000 5.609540 5.684572 4.215759 4.600238 3.540316 2.199592 3.664749 2.835984 6.546236 6.796351 1.106270 3.888483 5.201553 4.360318 3.767393 2.483214 3.353278 4.475004 3.764026 2.547930 5.782734 6.148473 6.422434 7.540568 7.298669 7.618319 1.787311 0.000000 4.316357 4.344815 2.968150 3.527299 2.897479 2.216621 2.949333 2.861042 5.029819 5.373140 1.104664 2.314605 4.387603 3.939012 3.138841 3.097676 2.365525 3.935255 3.908771 3.074222 4.534349 4.944679 4.753736 6.048222 6.042954 6.106938 1.783695 1.784087 0.000000 2.0229562 0.7884953 0.6476111 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5099 LenP2D= 17951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.351502823384 -462.416032324793 -0.064529501409 -462.602397076537 -0.186364751743 -462.603418957522 -0.001021880985 -462.605880065285 -0.002461107763 -462.605929343476 -0.000049278191 -462.605937527020 -0.000008183544 -462.605996330082 -0.000058803062 -462.605996638771 -0.000000308689 -462.605996635025 0.000000003746 -462.605996660006 -0.000000024982 -462.605996660315 -0.000000000309 -462.605996660352 -0.000000000037 -462.605996660354 -0.000000000002 -462.605996660 14 4.602161505594e+02 -2.440327647781e+03 8.347801882654e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.74370172e-02 5.70412702e-03 3.13191579e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.000809504 0.011385342 -0.009468300 0.001001849 -0.011801819 0.009243732 0.004856681 -0.002424820 0.012496704 0.002143939 0.002093388 -0.015692483 0.000768668 0.000532237 0.004074655 -0.009384819 -0.004439893 0.006346008 0.001564286 0.000162836 -0.002115726 -0.005892242 0.003897596 0.005401356 0.002895852 -0.002211171 0.007702388 0.001685738 0.001862990 -0.008273098 -0.000166045 0.000730765 -0.002857425 0.002553577 0.002885008 0.002945277 -0.000525391 -0.002890911 -0.001658525 0.002668077 0.001885587 -0.000360995 -0.000258328 -0.002815619 -0.002466769 0.003722134 0.001826335 -0.003871241 0.002476124 -0.001373987 0.000637096 0.001131915 0.002250842 0.001852820 0.001324648 -0.000053316 0.001599234 -0.001707143 0.000034596 -0.000562014 -0.001750055 -0.006656875 0.001305350 -0.000624330 0.006810037 -0.001077208 -0.001569540 0.001929149 -0.002453012 -0.000937165 0.002395109 -0.000751256 -0.001327770 -0.001644199 0.002809303 -0.001148575 -0.002212294 0.001042275 -0.001032546 -0.007372273 -0.000945309 -0.006390502 0.003734697 -0.000922138 0.003111457 0.001480662 -0.003980699 0.015692483 0.004404301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.609062263731 -462.609067333090 -0.000005069359 -462.609067301553 0.000000031537 -462.609067369771 -0.000000068218 -462.609067370613 -0.000000000842 -462.609067370867 -0.000000000254 -462.609067370868 -0.000000000001 -462.609067371 7 4.601235818375e+02 -2.438035473014e+03 8.337024915995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 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 -13.968882 -13.968861 -9.909861 -9.909554 -9.907939 -9.907843 -9.895896 -9.885032 -9.883244 -9.882112 -9.875244 -0.836839 -0.785846 -0.741054 -0.678622 -0.658505 -0.615611 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1.209216 1.224567 1.247106 1.290788 1.328443 1.412051 1.451675 1.496210 1.533860 1.636439 22.466941 22.543628 22.589881 22.619773 22.645038 22.660420 22.684224 22.703788 22.704376 31.531696 31.574900 22.048577 22.048662 15.958795 15.958229 15.959465 15.957829 15.959864 15.958167 15.957107 15.956903 15.957079 1.629682 1.863671 1.337857 1.451148 1.450123 1.495771 1.489654 1.425730 1.374547 1.371531 1.193161 1.130183 1.124096 1.309926 1.099283 0.974701 1.066782 1.283017 1.244229 1.113692 1.135047 1.166275 1.199994 1.247155 1.310464 1.257875 1.252548 1.230217 1.455431 1.369162 1.684582 1.603578 1.300115 1.009668 1.151646 0.987022 1.260265 1.064659 1.128703 1.049611 1.190281 1.214449 1.029066 1.116956 1.453509 1.282195 1.272729 1.290398 1.443970 1.338637 1.499219 1.124054 1.308587 1.262913 1.454684 1.320878 1.458795 1.277388 1.580511 1.734943 1.485781 1.434396 1.247408 1.437743 1.291395 1.801542 1.726575 1.413542 1.628391 1.657467 2.144509 2.202793 1.702039 2.051026 2.305550 2.524779 2.128570 2.193472 1.905429 2.162676 2.147020 2.243162 2.044754 2.251643 2.338329 2.129233 1.918882 2.019040 2.080278 2.007326 1.789789 2.369101 2.453078 2.394824 2.715498 2.890262 3.105477 2.839785 2.763731 3.006428 2.916977 2.869948 2.993059 2.943074 2.933154 2.635307 2.689156 2.650700 2.711873 2.695006 2.734936 2.715117 2.796603 2.609221 2.735520 2.877455 2.726310 2.813882 2.873292 2.884318 3.127296 3.253358 3.254747 3.878489 57.418840 57.413310 57.412108 57.405464 57.381804 57.397971 57.366960 57.390606 57.392498 80.071609 80.070993 4.601235818375D+02 PT798S 2018-01-15T21:03:19.000+01:00 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 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 -0.332967 -0.330400 -0.068548 -0.033768 -0.522158 -0.017747 -0.505912 -0.425577 -0.400498 -0.397818 -0.761915 0.230209 0.212728 0.227938 0.185117 0.191520 0.227021 0.189113 0.203225 0.194003 0.243870 0.243475 0.194741 0.199996 0.194439 0.199809 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1.15021 1.15750 1.18674 1.20556 1.20922 1.22457 1.24711 1.29079 1.32844 1.41205 1.45168 1.49621 1.53386 1.63644 22.46694 22.54363 22.58988 22.61977 22.64504 22.66042 22.68422 22.70379 22.70438 31.53170 31.57490 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 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 -13.96888 -13.96886 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15937 0.83094 0.82944 0.80813 0.90195 0.93546 1.20078 0.08941 0.13928 0.45154 1.15937 0.83095 0.82944 0.80584 0.90257 0.93550 1.20172 0.08902 0.13295 0.45709 1.17436 0.81407 0.73063 0.53209 0.82070 0.85818 0.90932 -0.00650 0.04585 0.17081 1.17437 0.81408 0.73129 0.52704 0.81952 0.87434 0.89231 -0.01237 0.05544 0.13376 1.17429 0.81415 0.72144 0.65911 0.86219 0.89047 0.90799 0.11128 0.16998 0.20563 1.17435 0.81417 0.72173 0.58120 0.87773 0.85632 0.86736 0.07101 0.02675 0.02441 1.17428 0.81419 0.72128 0.64917 0.85858 0.89283 0.91243 0.10688 0.16583 0.20264 1.17431 0.81422 0.72233 0.64011 0.88269 0.86572 0.90197 0.14076 0.08802 0.19008 1.17434 0.81424 0.73396 0.61243 0.84035 0.88019 0.90620 0.11115 0.11727 0.20101 1.17434 0.81424 0.73400 0.61299 0.84233 0.85870 0.92569 0.12204 0.09992 0.20717 1.17426 0.81433 0.72449 0.69641 0.91276 0.91388 0.87630 0.24344 0.24086 0.15352 0.51409 0.26621 0.51217 0.29179 0.51205 0.26565 0.51400 0.30601 0.51850 0.29092 0.51254 0.26399 0.51415 0.30160 0.51443 0.28549 0.51455 0.29400 0.50677 0.24392 0.50683 0.24502 0.51134 0.29802 0.51567 0.28594 0.51137 0.29794 0.51568 0.28594 0.51151 0.27557 0.51147 0.27625 0.51287 0.26308 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 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 -0.346310 -0.344444 -0.049515 -0.009759 -0.516524 -0.015031 -0.498100 -0.420207 -0.391133 -0.391414 -0.750236 0.219703 0.196043 0.222302 0.179987 0.190585 0.223471 0.184247 0.200083 0.191447 0.249315 0.248149 0.190639 0.198392 0.190688 0.198384 0.212915 0.212279 0.224045 0.00000 -7.36742946e-02 5.89888530e-03 3.79138314e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1873 0.0150 0.0964 0.2111 -66.2286 -64.2949 -72.8283 0.5262 -0.7296 2.7684 1.5553 3.4890 -5.0443 0.5262 -0.7296 2.7684 20.0769 -1.1793 5.6721 10.2043 2.2301 0.2984 -2.4808 1.0366 0.5032 4.3909 -1671.6890 -564.1851 -260.2410 -4.1629 -17.4145 6.1130 -4.5161 -14.4116 -3.3973 -374.2873 -344.9925 -157.0828 -3.9112 -3.0437 -0.1593 0 -462.6090674 6.912E-9 2.221E-5 1.1563305,2.5940067,-3.7503372,0.3912041,-0.5424602,2.0582042 C01 [X(C9H18N2)] -0.0736743 0.0058989 0.0379138 @ -0.000000248 0.000015251 0.000021086 0.000018568 -0.000023057 -0.000024940 -0.000009341 -0.000031971 -0.000002178 -0.000020478 0.000017628 0.000015439 -0.000003111 0.000046199 -0.000009202 -0.000034950 0.000008173 0.000002473 -0.000039592 -0.000040121 0.000020970 0.000049970 -0.000011125 -0.000048159 -0.000002843 0.000042191 0.000042934 -0.000021947 -0.000061798 -0.000051457 0.000015428 0.000001240 0.000067416 -0.000007002 0.000001473 0.000008649 0.000005614 0.000002064 -0.000018083 0.000004334 0.000006832 0.000015182 -0.000007461 -0.000006711 0.000018065 0.000007655 0.000021340 0.000001116 0.000014003 0.000000278 -0.000017148 0.000011311 0.000014856 -0.000021902 -0.000003994 0.000023162 -0.000001482 -0.000019719 0.000020128 0.000000234 -0.000021218 -0.000032198 0.000002284 -0.000001043 0.000030886 0.000000274 0.000006936 -0.000015229 0.000014449 0.000019301 -0.000015667 0.000003668 0.000011856 -0.000005219 -0.000014238 0.000033599 -0.000019855 -0.000006860 -0.000005178 -0.000008138 0.000007785 -0.000015732 0.000014531 -0.000006227 0.000015283 0.000004857 -0.000020146 136.1097 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000241502 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23334.inp" -scrdir="/scratch/" chk=000241502-Freq.chk nprocshared=4 mem=7GB #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 000241502 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 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 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 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 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| 0.000111 0.000029 0.005138 0.001423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.183942e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.6003511106 146 336 146 43 43 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 29 29 29 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 0 136.1097 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836403 0.000000 1.484438 2.461084 0.000000 2.459567 1.482661 1.547843 0.000000 2.490595 3.829041 1.541644 2.536028 0.000000 3.882166 4.378496 2.575933 3.009774 1.555200 0.000000 3.826931 2.497291 2.533915 1.540472 2.973442 2.585238 0.000000 4.331288 3.861221 2.974011 2.540787 2.547803 1.556909 1.548556 0.000000 1.482545 2.459886 2.464536 2.907151 3.826500 5.039774 4.326615 5.236803 0.000000 2.460409 1.482591 2.909795 2.463965 4.324794 5.274345 3.830809 5.004749 1.541993 0.000000 4.559583 4.936427 3.217966 3.844966 2.581821 1.549405 3.229958 2.577396 5.532081 5.914953 0.000000 2.156701 2.674328 1.119321 2.150546 2.190581 2.827818 2.731768 3.319446 2.719822 3.276648 2.888953 0.000000 2.675406 2.162549 2.150591 1.121924 2.720979 3.318472 2.177869 2.757646 3.281756 2.729313 4.482699 3.060164 0.000000 2.681967 4.124611 2.158652 2.785870 1.108505 2.194475 3.385261 2.844951 4.079654 4.447659 3.524265 3.092155 2.500348 0.000000 2.749479 4.636850 2.182615 3.500669 1.110087 2.194051 3.979913 3.512086 4.125324 4.950016 2.753685 2.540108 3.735905 1.782614 0.000000 4.642817 5.376839 3.501571 3.944896 2.163567 1.110109 3.511433 2.168128 5.925998 6.198963 2.154363 3.857882 4.024360 2.428628 2.544835 0.000000 4.142602 2.708866 2.797386 2.168364 3.392915 2.894881 1.107162 2.203252 4.474092 4.106995 2.970587 2.527873 3.091282 4.071707 4.220640 3.917459 0.000000 4.634962 2.758184 3.499131 2.182266 3.977654 3.538009 1.109458 2.187797 4.953268 4.131584 4.214124 3.745508 2.528458 4.208805 5.028244 4.331746 1.778272 0.000000 4.534271 4.179634 3.399975 2.810823 2.840486 2.183199 2.175710 1.109585 5.507213 5.168456 3.510934 4.025434 2.563557 2.689164 3.854255 2.409816 3.103698 2.483979 0.000000 5.384277 4.676979 3.973362 3.502093 3.509179 2.193505 2.189898 1.107776 6.230236 5.941023 2.741602 4.127717 3.779325 3.861602 4.354664 2.552147 2.527734 2.528039 1.780550 0.000000 1.029800 3.815926 2.097176 3.376850 2.663818 4.147807 4.611951 4.907939 2.103195 3.380756 4.688161 2.549352 3.585158 2.901872 2.488274 4.787007 4.844736 5.510527 5.141941 5.933320 0.000000 3.815698 1.029657 3.377885 2.095888 4.613852 4.952580 2.670593 4.131863 3.380625 2.103710 5.537448 3.585022 2.554996 4.827419 5.512469 5.917890 2.923895 2.499008 4.367940 4.809527 4.816245 0.000000 2.174141 2.730858 2.770909 3.338766 4.191566 5.249112 4.528722 5.523013 1.117613 2.165309 5.425360 2.551198 3.996087 4.693593 4.373612 6.215544 4.397488 5.210577 5.990326 6.416552 2.554530 3.642015 0.000000 2.119699 3.419633 3.412737 3.893736 4.608940 5.951409 5.369401 6.213956 1.105855 2.178949 6.496407 3.735512 4.067949 4.710698 4.776206 6.755697 5.572445 5.953132 6.383323 7.242502 2.412992 4.241095 1.804986 0.000000 2.730990 2.173714 3.342176 2.771687 4.523870 5.545536 4.192374 5.200527 2.165287 1.117525 6.429127 3.991925 2.562061 4.366706 5.203831 6.344457 4.714842 4.375557 5.123370 6.187919 3.641766 2.554478 3.078021 2.450572 0.000000 3.420205 2.119969 3.895738 3.411849 5.368373 6.257667 4.615631 5.924083 2.179279 1.105832 6.766765 4.061872 3.745412 5.546440 5.950609 7.224809 4.741543 4.786054 6.138584 6.787656 4.241126 2.414245 2.450708 2.541280 1.805128 0.000000 4.726871 5.624598 3.603069 4.563401 2.813995 2.200752 4.206077 3.539699 5.778208 6.416657 1.106331 3.233295 5.162139 3.765629 2.527883 2.509445 3.949944 5.240286 4.352617 3.774252 4.610686 6.340669 5.623134 6.643563 6.937456 7.275470 0.000000 5.609540 5.684572 4.215759 4.600238 3.540315 2.199592 3.664750 2.835984 6.546235 6.796350 1.106269 3.888483 5.201553 4.360318 3.767393 2.483213 3.353278 4.475004 3.764026 2.547930 5.782733 6.148472 6.422434 7.540568 7.298670 7.618319 1.787311 0.000000 4.316356 4.344815 2.968151 3.527299 2.897478 2.216621 2.949334 2.861042 5.029818 5.373139 1.104664 2.314604 4.387603 3.939012 3.138842 3.097676 2.365525 3.935255 3.908771 3.074221 4.534348 4.944678 4.753736 6.048221 6.042954 6.106938 1.783695 1.784087 0.000000 C9H18N2 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 0 136.1097 AuxInfo=1/0/N:11,8,7,10,9,5,6,4,3,2,1/rA:29NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s5;s4;s6s7;s1;s2s9;s6;s3;s4;s5;s5;s6;s7;s7;s8;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0229563 0.7884954 0.6476111 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25936 LenC2= 5099 LenP2D= 17951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.03D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 146 146 146 146 146 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -462.358662997163 -462.421369478924 -0.062706481761 -462.605478774465 -0.184109295542 -462.606405297760 -0.000926523295 -462.609020229006 -0.002614931246 -462.609066218018 -0.000045989012 -462.609073700930 -0.000007482912 -462.609094125932 -0.000020425001 -462.609094468422 -0.000000342490 -462.609094466135 0.000000002287 -462.609094483688 -0.000000017553 -462.609094484255 -0.000000000568 -462.609094484318 -0.000000000063 -462.609094484327 -0.000000000010 -462.609094484 14 4.601234595817e+02 -2.438035420848e+03 8.337025156714e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179152. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.92D-15 1.11D-09 XBig12= 9.62D+01 1.83D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.92D-15 1.11D-09 XBig12= 5.68D+00 2.72D-01. 87 vectors produced by pass 2 Test12= 4.92D-15 1.11D-09 XBig12= 9.01D-03 8.29D-03. 87 vectors produced by pass 3 Test12= 4.92D-15 1.11D-09 XBig12= 1.83D-06 1.19D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.11D-09 XBig12= 6.80D-11 9.32D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.11D-09 XBig12= 2.78D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 387 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.744 0.630 104.560 -0.746 0.402 88.809 173.522 1.072 166.100 -1.591 3.753 156.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1238.500S 2018-01-15T21:08:35.000+01:00 -13.96889 -13.96887 -9.90986 -9.90955 -9.90794 -9.90784 -9.89590 -9.88503 -9.88325 -9.88211 -9.87524 -0.83684 -0.78585 -0.74105 -0.67862 -0.65850 -0.61561 -0.59174 -0.54731 -0.53923 -0.48964 -0.47202 -0.44541 -0.41598 -0.40860 -0.40370 -0.39390 -0.37704 -0.36078 -0.35133 -0.34659 -0.33493 -0.32549 -0.31182 -0.30880 -0.29240 -0.28675 -0.28263 -0.26395 -0.25293 -0.25181 -0.16290 -0.15706 0.06760 0.07949 0.08567 0.09754 0.10860 0.11981 0.12389 0.12713 0.13968 0.14412 0.14478 0.15602 0.16301 0.17400 0.17560 0.17768 0.18613 0.18919 0.19390 0.20084 0.20339 0.20651 0.21600 0.22074 0.23075 0.23729 0.25054 0.25289 0.27361 0.27560 0.29255 0.30199 0.31188 0.32340 0.33852 0.34270 0.34822 0.35452 0.37135 0.37502 0.38617 0.40809 0.42204 0.44501 0.45190 0.45443 0.47162 0.47512 0.49375 0.49825 0.50923 0.53948 0.54363 0.57608 0.59272 0.62667 0.65053 0.71273 0.74237 0.78550 0.79058 0.83917 0.86012 0.86571 0.90425 0.92708 0.94767 0.96469 0.98597 1.00631 1.01078 1.02063 1.05226 1.08676 1.09893 1.11206 1.11664 1.13670 1.15021 1.15750 1.18674 1.20557 1.20922 1.22457 1.24711 1.29079 1.32844 1.41205 1.45167 1.49621 1.53386 1.63644 22.46694 22.54363 22.58988 22.61977 22.64504 22.66042 22.68422 22.70379 22.70438 31.53169 31.57490 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 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 -0.346365 -0.344515 -0.049510 -0.009706 -0.516524 -0.014957 -0.498156 -0.420246 -0.391133 -0.391301 -0.750293 0.219712 0.196043 0.222312 0.179973 0.190573 0.223493 0.184252 0.200087 0.191455 0.249321 0.248157 0.190640 0.198389 0.190666 0.198361 0.212920 0.212292 0.224059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.097044 -0.096358 0.170202 0.186336 -0.114240 0.175616 -0.090411 -0.028704 -0.002104 -0.002274 -0.101021 0.00000 7.31803026e-02 7.40912502e-03 -3.85182982e-02 1.24744344e+02 6.29593645e-01 1.04559741e+02 -7.45783879e-01 4.02079110e-01 8.88087207e+01 -0.0005 0.0000 0.0006 6.8631 19.8696 26.9905 104.2129 121.8059 189.8215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 104.2111 121.7999 189.8098 208.6329 239.0188 288.5867 338.4932 350.2613 371.5410 382.6026 428.7932 436.0896 456.0926 507.3176 538.9638 628.5614 672.6434 722.2845 761.6467 794.3278 854.3849 871.5511 899.8159 919.5878 949.5126 968.9099 986.6711 1013.8109 1035.0051 1051.4337 1073.5522 1082.3523 1085.3905 1140.4966 1144.8550 1153.9961 1161.2613 1171.0012 1187.4731 1222.8928 1236.7076 1255.7657 1281.4156 1286.3596 1300.8223 1319.1497 1330.8798 1332.3568 1341.3437 1347.1524 1354.7275 1370.2618 1387.6504 1391.4374 1426.5771 1453.6491 1458.5789 1461.2591 1462.2233 1463.7135 1475.2566 1479.9659 1489.7910 2836.9660 2866.6560 2875.4378 2889.6081 2956.4744 2963.4388 2972.2825 2973.8728 2984.6407 3021.6828 3024.3047 3034.0894 3037.8325 3039.3993 3063.5413 3075.7631 3427.4577 3429.0678 2.9324 2.6793 1.4583 1.5962 2.3032 2.7119 2.1945 2.2782 2.0263 2.0844 3.4876 3.4691 3.0578 2.5657 1.5816 2.2835 1.6091 1.6913 2.3298 2.2551 1.7316 2.6797 2.2992 1.5893 2.0831 1.6241 1.7196 1.9497 1.9034 2.0021 1.7722 1.4090 1.6594 2.4097 2.7727 2.1068 4.4887 1.2392 1.4684 1.1912 1.3393 1.2572 1.2774 1.5763 1.2945 1.2220 1.3176 1.4925 1.6527 1.3607 1.4466 1.4523 1.2255 1.4731 1.3197 1.2415 1.1027 1.0938 1.0953 1.1667 1.1028 1.0640 1.0596 1.0775 1.0825 1.0703 1.0684 1.0688 1.0605 1.0634 1.0423 1.0696 1.0995 1.1002 1.0931 1.0887 1.1002 1.0991 1.0984 1.0746 1.0747 0.0188 0.0234 0.0310 0.0409 0.0775 0.1331 0.1481 0.1647 0.1648 0.1798 0.3778 0.3887 0.3748 0.3891 0.2707 0.5316 0.4290 0.5199 0.7963 0.8383 0.7447 1.1993 1.0968 0.7919 1.1065 0.8983 0.9863 1.1807 1.2013 1.3041 1.2034 0.9725 1.1518 1.8467 2.1412 1.6530 3.5664 1.0011 1.2200 1.0496 1.2069 1.1680 1.2358 1.5368 1.2905 1.2529 1.3750 1.5610 1.7520 1.4550 1.5642 1.6066 1.3904 1.6804 1.5824 1.5457 1.3822 1.3761 1.3797 1.4727 1.4141 1.3730 1.3856 5.1094 5.2413 5.2138 5.2560 5.5044 5.4871 5.5350 5.4312 5.6139 5.9148 5.9288 5.9289 5.9194 5.9881 6.0774 6.1222 7.4375 7.4454 0.1777 0.2489 1.3607 0.4193 1.0700 2.3136 2.9099 0.8899 3.5491 8.5371 0.9080 0.6690 0.6515 1.0753 109.1584 34.5135 0.4237 99.5623 5.2855 0.4988 2.0938 0.1596 0.9716 3.8905 0.8235 0.8890 2.2303 10.5498 3.6560 1.6688 0.3221 1.5276 6.0986 1.2003 0.1173 6.2613 65.3821 5.0564 12.5959 0.4219 1.3917 1.1359 0.6725 2.0708 5.0253 62.0343 0.3150 6.0900 8.4213 0.2051 1.3020 0.5862 18.4649 2.4522 1.0671 1.8373 12.5854 1.7224 2.2760 10.1587 3.5357 21.3817 4.5282 41.4728 80.2817 64.9009 175.2638 7.7146 33.9836 90.6094 47.6713 48.6023 44.3986 21.4996 34.0984 85.2246 81.1013 43.1384 52.8156 4.8751 2.4410 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 0.00 -0.03 0.12 -0.06 0.03 -0.08 -0.01 0.01 0.10 0.00 0.00 0.05 -0.02 0.00 0.06 0.00 0.02 -0.06 -0.02 -0.02 0.12 -0.03 0.03 0.06 -0.05 0.04 -0.02 -0.02 0.01 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