Gaussian 09 GINC-KIMIK2068 CBGUSER 000026375 EM64L-G09RevD.01 28-Apr-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 108.0963 0 1 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32452.inp" -scrdir="/scratch/" chk=000026375.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026375 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 5 10 6 7 11 4 12 13 8 14 15 16 17 18 19 20 21 22 23 24 9 25 26 27 28 29 1.5559 1.5467 1.5356 1.0992 1.5335 1.531 1.097 1.5315 1.098 1.0973 1.5297 1.0964 1.0945 1.0958 1.0938 1.0943 1.0946 1.0957 1.0949 1.0935 1.0945 1.0958 1.5204 1.0962 1.0961 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 6 6 7 1 1 1 4 4 12 3 3 3 8 8 14 1 1 1 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 9 9 25 8 8 8 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 5 10 5 10 10 6 7 11 7 11 11 4 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 114.0737 113.1925 106.8978 108.6086 106.824 106.7874 111.9715 113.938 107.8419 109.525 105.6462 107.4677 114.0404 108.7493 109.6789 108.6832 109.2893 106.0909 111.2042 109.5924 110.6951 109.8828 108.0065 107.3718 110.4891 111.6237 111.7363 106.824 107.5605 108.3945 111.9787 110.3687 110.9431 107.3195 108.4748 107.5835 111.839 111.6754 110.3924 108.1727 107.0834 107.4654 111.4886 109.8914 109.8404 109.0559 109.2176 107.2457 110.9834 110.2526 111.0242 108.085 108.3197 108.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 11 6 7 11 6 7 11 4 12 13 4 12 13 4 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 14 15 8 14 15 8 14 15 9 25 26 9 25 26 9 25 26 27 28 29 27 28 29 27 28 29 177.9361 -57.0753 62.1272 -57.1988 67.7898 -173.0077 60.0945 -174.917 -55.7144 -52.0688 -173.524 70.8658 -179.3382 59.2066 -56.4036 65.8152 -55.64 -171.2502 178.7251 60.0075 -61.5578 -53.5033 -172.221 66.2137 61.3672 -57.3505 -178.9158 70.7708 -169.738 -50.5856 -56.6226 62.8685 -177.9791 -172.0936 -52.6025 66.5499 58.7776 -62.6113 177.8961 -174.9408 63.6703 -55.8223 -60.6371 177.974 58.4814 179.3573 -58.9541 59.2909 -59.1509 62.5376 -179.2174 56.2108 177.8993 -63.8557 -178.6581 -57.6214 60.1359 59.8226 -179.1407 -61.3833 -57.0111 64.0256 -178.217 -60.0786 -179.8075 60.4562 178.3984 58.6695 -61.0668 61.4894 -58.2395 -177.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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= 4465 NPrTT= 21570 LenC2= 4302 LenP2D= 14880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.10D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00238 0.00294 0.00331 0.00369 0.00395 0.00489 0.00517 0.03185 0.03263 0.03437 0.03532 0.03554 0.04568 0.04728 0.04783 0.04873 0.04966 0.05004 0.05057 0.05329 0.05417 0.05423 0.05505 0.05521 0.05539 0.05564 0.05637 0.08413 0.08453 0.08795 0.12220 0.12307 0.12567 0.15747 0.15841 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16111 0.16338 0.17202 0.17709 0.17874 0.18692 0.21905 0.22859 0.24212 0.27127 0.28188 0.29085 0.29122 0.29368 0.29635 0.29925 0.33054 0.33681 0.33885 0.33972 0.34067 0.34090 0.34106 0.34126 0.34158 0.34167 0.34197 0.34261 0.34269 0.34275 0.34282 0.34315 0.34341 0.34400 0.34459 0.34809 0.35287 RFO step: Lambda=-2.93132799D-08. 1 2 3 0.00127996 0.00000136 0.00000000 0.00000123 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.95951 2.93889 2.92710 2.10415 2.92663 2.92656 2.09788 2.92181 2.09893 2.09754 2.92243 2.09907 2.09573 2.09067 2.08730 2.09043 2.08984 2.09074 2.09164 2.08864 2.09002 2.09028 2.91773 2.09655 2.09630 2.09118 2.08939 2.09108 1.97852 1.97636 1.84784 1.91428 1.86445 1.87478 1.95200 1.98200 1.85835 1.92799 1.86280 1.87358 2.01448 1.88125 1.91379 1.89162 1.90955 1.84533 1.96931 1.90884 1.92443 1.90501 1.89779 1.85486 1.92663 1.95625 1.94390 1.87649 1.87329 1.88390 1.94820 1.93229 1.94225 1.87347 1.88226 1.88244 1.95319 1.94333 1.92711 1.88389 1.87837 1.87483 1.97255 1.90455 1.90436 1.91256 1.91268 1.85331 1.93645 1.94761 1.93683 1.88150 1.87731 1.88133 2.99707 -1.08954 0.96850 -1.09082 1.10575 -3.11939 0.95882 -3.12780 -1.06976 -0.99089 -3.10757 1.17480 3.06428 0.94760 -1.05322 1.03759 -1.07909 -3.07990 3.07661 0.98534 -1.12738 -0.97735 -3.06863 1.10184 1.04280 -1.04848 3.12199 1.21454 -2.98269 -0.88935 -1.01134 1.07462 -3.11523 -3.04277 -0.95682 1.13653 0.99694 -1.11323 3.08889 -3.07699 1.09603 -0.98504 -1.05227 3.12075 1.03968 -2.98118 -0.85734 1.17624 -0.87011 1.25373 -2.99588 1.13410 -3.02524 -0.99167 -3.12761 -0.99501 1.02295 1.02957 -3.12102 -1.10306 -0.98688 1.14572 -3.11951 -1.04198 -3.14052 1.04409 3.11309 1.01456 -1.08402 1.08597 -1.01256 -3.11114 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00013 0.00006 -0.00001 0.00004 0.00005 0.00001 0.00007 0.00002 0.00001 0.00010 -0.00001 0.00002 0.00007 0.00005 0.00001 0.00003 0.00007 0.00003 0.00003 0.00000 0.00003 0.00010 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00000 0.00010 -0.00002 -0.00011 -0.00003 -0.00009 0.00000 0.00009 -0.00001 -0.00005 0.00007 -0.00007 -0.00005 0.00000 0.00001 0.00002 0.00009 0.00001 -0.00013 0.00001 -0.00004 0.00004 0.00011 0.00005 0.00007 -0.00001 -0.00011 0.00000 -0.00001 0.00010 0.00002 -0.00001 -0.00003 -0.00002 -0.00007 0.00007 -0.00004 0.00008 0.00000 -0.00007 -0.00004 -0.00006 0.00000 0.00006 0.00000 -0.00006 0.00007 0.00010 -0.00003 0.00001 -0.00006 0.00003 -0.00004 -0.00008 -0.00016 -0.00002 -0.00006 -0.00015 -0.00001 -0.00003 -0.00012 0.00002 0.00098 0.00104 0.00096 0.00095 0.00101 0.00093 0.00105 0.00112 0.00104 -0.00008 -0.00002 -0.00005 -0.00002 0.00003 0.00000 -0.00018 -0.00012 -0.00016 -0.00086 -0.00082 -0.00090 -0.00078 -0.00074 -0.00082 -0.00083 -0.00078 -0.00086 -0.00110 -0.00111 -0.00109 -0.00122 -0.00124 -0.00122 -0.00125 -0.00127 -0.00125 -0.00010 -0.00024 -0.00017 -0.00020 -0.00034 -0.00027 -0.00007 -0.00021 -0.00014 0.00054 0.00050 0.00061 0.00072 0.00069 0.00080 0.00059 0.00055 0.00067 -0.00043 -0.00040 -0.00033 -0.00039 -0.00036 -0.00029 -0.00044 -0.00041 -0.00034 -0.00009 0.00007 -0.00001 0.00002 -0.00005 -0.00006 -0.00001 -0.00008 0.00000 -0.00003 -0.00007 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00015 0.00008 -0.00012 -0.00009 -0.00006 0.00001 0.00010 0.00011 -0.00008 0.00004 -0.00013 -0.00007 0.00001 -0.00013 0.00011 -0.00003 0.00001 0.00003 -0.00014 0.00002 0.00004 0.00007 -0.00005 0.00007 -0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00005 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0.00000 0.00002 0.00007 0.00004 0.00020 0.00008 -0.00002 -0.00011 -0.00017 -0.00001 0.00001 0.00011 0.00002 0.00004 -0.00019 -0.00001 -0.00005 -0.00018 0.00011 -0.00002 0.00003 0.00012 -0.00013 -0.00011 0.00005 0.00003 -0.00001 0.00018 0.00000 0.00009 0.00000 -0.00010 0.00000 0.00000 0.00007 0.00002 -0.00006 0.00000 0.00001 -0.00004 0.00008 -0.00008 0.00008 0.00003 -0.00010 -0.00002 -0.00011 0.00007 -0.00003 0.00001 -0.00005 0.00013 0.00002 -0.00004 -0.00004 -0.00001 0.00006 0.00002 -0.00111 -0.00096 -0.00090 -0.00102 -0.00087 -0.00081 -0.00100 -0.00085 -0.00079 0.00065 0.00085 0.00074 0.00047 0.00066 0.00056 0.00063 0.00083 0.00072 0.00013 0.00020 0.00013 0.00037 0.00044 0.00038 0.00011 0.00018 0.00011 -0.00166 -0.00161 -0.00169 -0.00185 -0.00179 -0.00187 -0.00175 -0.00170 -0.00177 -0.00257 -0.00261 -0.00259 -0.00244 -0.00248 -0.00246 -0.00265 -0.00269 -0.00267 0.00038 0.00025 0.00044 0.00010 -0.00003 0.00016 0.00025 0.00012 0.00031 0.00066 0.00065 0.00082 0.00087 0.00085 0.00103 0.00064 0.00062 0.00080 -0.00065 -0.00063 -0.00060 -0.00068 -0.00065 -0.00062 -0.00080 -0.00078 -0.00075 2.95940 2.93908 2.92715 2.10416 2.92662 2.92655 2.09788 2.92180 2.09894 2.09753 2.92247 2.09910 2.09571 2.09072 2.08736 2.09043 2.08984 2.09082 2.09168 2.08868 2.09005 2.09031 2.91777 2.09656 2.09630 2.09120 2.08945 2.09112 1.97872 1.97645 1.84782 1.91417 1.86428 1.87476 1.95201 1.98211 1.85837 1.92803 1.86261 1.87357 2.01442 1.88108 1.91389 1.89160 1.90959 1.84545 1.96918 1.90873 1.92448 1.90504 1.89778 1.85504 1.92663 1.95634 1.94391 1.87639 1.87329 1.88390 1.94827 1.93230 1.94220 1.87346 1.88228 1.88240 1.95327 1.94325 1.92720 1.88392 1.87827 1.87482 1.97245 1.90462 1.90433 1.91256 1.91263 1.85344 1.93647 1.94757 1.93679 1.88149 1.87737 1.88135 2.99597 -1.09050 0.96761 -1.09184 1.10488 -3.12020 0.95782 -3.12865 -1.07054 -0.99024 -3.10672 1.17554 3.06475 0.94827 -1.05265 1.03822 -1.07826 -3.07918 3.07674 0.98554 -1.12725 -0.97698 -3.06818 1.10222 1.04291 -1.04830 3.12210 1.21288 -2.98430 -0.89103 -1.01318 1.07282 -3.11709 -3.04452 -0.95852 1.13475 0.99437 -1.11583 3.08630 -3.07943 1.09355 -0.98750 -1.05492 3.11806 1.03701 -2.98081 -0.85709 1.17667 -0.87002 1.25370 -2.99572 1.13434 -3.02513 -0.99136 -3.12695 -0.99436 1.02377 1.03043 -3.12016 -1.10203 -0.98625 1.14634 -3.11871 -1.04264 -3.14114 1.04349 3.11241 1.01391 -1.08465 1.08517 -1.01334 -3.11189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.005965 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355279e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 5 10 6 7 11 4 12 13 8 14 15 16 17 18 19 20 21 22 23 24 9 25 26 27 28 29 1.5661 1.5552 1.549 1.1135 1.5487 1.5487 1.1102 1.5462 1.1107 1.11 1.5465 1.1108 1.109 1.1063 1.1046 1.1062 1.1059 1.1064 1.1068 1.1053 1.106 1.1061 1.544 1.1094 1.1093 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 6 6 7 1 1 1 4 4 12 3 3 3 8 8 14 1 1 1 16 16 17 2 2 2 19 19 20 2 2 2 22 22 23 4 4 4 9 9 25 8 8 8 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 5 10 5 10 10 6 7 11 7 11 11 4 12 13 12 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 113.361 113.2373 105.8732 109.6802 106.8254 107.4167 111.8414 113.5604 106.4758 110.4659 106.7306 107.3482 115.4211 107.788 109.6518 108.3817 109.4094 105.7296 112.8332 109.3684 110.2615 109.1493 108.7352 106.2757 110.388 112.085 111.3774 107.5151 107.3316 107.9393 111.6237 110.7118 111.283 107.3417 107.8457 107.8558 111.9098 111.3445 110.4155 107.9388 107.6225 107.42 113.0189 109.1224 109.1117 109.5814 109.5884 106.1871 110.9504 111.5896 110.9722 107.802 107.5619 107.7924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 7 11 6 7 11 6 7 11 4 12 13 4 12 13 4 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 14 15 8 14 15 8 14 15 9 25 26 9 25 26 9 25 26 27 28 29 27 28 29 27 28 171.7197 -62.426 55.491 -62.4994 63.3549 -178.7281 54.9361 -179.2096 -61.2926 -56.774 -178.0505 67.3111 175.5701 54.2935 -60.3448 59.4495 -61.8271 -176.4654 176.277 56.4558 -64.5942 -55.9981 -175.8194 63.1306 59.7479 -60.0733 178.8767 69.5881 -170.8956 -50.9559 -57.9453 61.571 -178.4893 -174.3379 -54.8216 65.1181 57.1204 -63.7832 176.9805 -176.2985 62.7978 -56.4385 -60.2906 178.8058 59.5694 -170.8092 -49.1218 67.3934 -49.8538 71.8336 -171.6513 64.979 -173.3337 -56.8185 -179.199 -57.01 58.6106 58.9899 -178.8211 -63.2005 -56.5442 65.6449 -178.7346 -59.7013 -179.9384 59.8218 178.367 58.1299 -62.1099 62.2218 -58.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555863 0.000000 1.546736 2.603150 0.000000 2.582200 3.066111 1.531465 0.000000 1.535589 2.580805 2.503250 3.901748 0.000000 2.560836 1.533545 3.956228 4.491175 3.052344 0.000000 2.587973 1.530985 3.112714 3.584141 3.193052 2.503009 0.000000 3.927925 4.494148 2.525890 1.529723 5.026031 5.970795 4.710736 0.000000 5.102551 5.394969 3.879605 2.521028 6.364917 6.816475 5.614772 1.520390 0.000000 1.099156 2.150118 2.141183 2.837479 2.130998 2.763220 3.496932 4.228488 5.268342 0.000000 2.160996 1.096968 2.840930 2.720989 3.498876 2.112462 2.134357 4.173695 4.803558 2.418614 0.000000 2.165562 3.529396 1.097966 2.151325 2.712961 4.720765 4.140804 2.744243 4.162003 2.423164 3.789760 0.000000 2.177031 2.937740 1.097277 2.158617 2.703967 4.333062 2.886127 2.729943 4.142443 3.052146 3.340067 1.754247 0.000000 2.820356 3.358276 2.161876 1.096443 4.221244 4.568991 4.236849 2.164046 2.765410 2.635976 2.835815 2.494836 3.064749 0.000000 2.839119 2.725116 2.174385 1.094476 4.233358 4.164368 3.017000 2.138465 2.713284 3.231433 2.178540 3.067976 2.527471 1.765405 0.000000 2.176390 3.527660 2.689548 4.148505 1.095762 4.047379 4.177643 5.078760 6.488553 2.475503 4.318429 2.436659 2.953571 4.392194 4.720592 0.000000 2.189145 2.852187 3.471615 4.747111 1.093802 2.729907 3.600664 5.989811 7.257161 2.465125 3.803714 3.687879 3.750419 4.922093 4.985066 1.758095 0.000000 2.190930 2.866111 2.811847 4.236810 1.094309 3.436931 2.912637 5.204768 6.584125 3.062609 3.872848 3.151312 2.563272 4.789002 4.442642 1.766854 1.774636 0.000000 2.919704 2.192326 4.352420 5.166644 2.836832 1.094569 2.743590 6.582363 7.571634 3.274128 3.046868 5.034882 4.560198 5.356521 4.916372 3.858069 2.283651 3.041047 0.000000 3.505534 2.173004 4.760010 5.056880 4.101907 1.095679 2.770143 6.511850 7.182666 3.707885 2.395909 5.621688 5.075903 5.134035 4.520156 5.121818 3.787779 4.362732 1.764272 0.000000 2.745745 2.179662 4.205673 4.686374 3.270318 1.094906 3.466111 6.209045 7.014040 2.499929 2.496704 4.798546 4.805042 4.514483 4.519583 4.084691 2.800760 3.937568 1.776639 1.767528 0.000000 2.855892 2.187521 2.791519 3.066117 3.593900 3.470753 1.093512 3.929241 4.818136 3.814408 2.494616 3.843863 2.345196 3.920938 2.461427 4.411534 4.251727 3.238064 3.781726 3.752204 4.329746 0.000000 2.883226 2.186235 3.500583 4.318034 2.921473 2.794831 1.094493 5.363401 6.425877 3.875000 3.063435 4.390138 3.087937 5.012056 3.925759 3.915518 3.253005 2.340528 2.587745 3.188560 3.788673 1.772070 0.000000 3.531095 2.171110 4.105299 4.323188 4.178419 2.712630 1.095763 5.430425 6.121635 4.306920 2.460294 5.164134 3.911924 4.904460 3.549120 5.205776 4.420186 3.908631 3.017082 2.525521 3.737967 1.760812 1.765929 0.000000 4.201015 4.676301 2.749516 2.164000 5.112167 6.204048 4.543957 1.096233 2.145143 4.741784 4.511496 3.068276 2.495551 3.070768 2.495678 5.210860 6.135919 5.057360 6.697284 6.722601 6.608150 3.610050 5.082278 5.264644 0.000000 4.220593 5.094909 2.768726 2.163259 5.144514 6.509359 5.453044 1.096111 2.147123 4.387215 4.875919 2.531731 3.068330 2.506362 3.051187 4.961124 6.127238 5.406790 7.059622 7.171463 6.631275 4.743749 5.990795 6.275810 1.765123 0.000000 5.270186 5.605480 4.206771 2.780993 6.610019 6.909582 6.085739 2.168409 1.094709 5.207524 4.905289 4.387484 4.711834 2.574522 3.072152 6.691309 7.419123 6.993995 7.745581 7.275306 6.943799 5.430684 6.946909 6.575092 3.064307 2.504692 0.000000 6.021309 6.389855 4.679128 3.471801 7.181646 7.844444 6.496604 2.159077 1.094510 6.225077 5.855660 4.829466 4.805794 3.765598 3.719268 7.217567 8.129470 7.331860 8.554634 8.226120 8.066265 5.615661 7.244331 7.016518 2.473135 2.472789 1.772069 0.000000 5.256741 5.229432 4.195245 2.784553 6.585922 6.625117 5.284796 2.168837 1.094601 5.513975 4.546087 4.719378 4.358707 3.133343 2.522845 6.879966 7.428029 6.726676 7.418222 6.835414 6.925779 4.471131 6.178090 5.616031 2.500131 3.065860 1.774772 1.771812 0.000000 2.6112580 0.7116860 0.6396421 -9.87012 -9.86872 -9.86853 -9.86699 -0.74186 -0.70991 -0.66996 -0.63261 -0.60660 -0.56790 -0.53638 -0.51228 -0.46876 -0.42467 -0.40977 -0.38758 -0.38592 -0.37165 -0.35039 -0.34282 -0.33271 -0.32865 -0.32777 -0.31713 -0.30057 -0.29299 -0.28679 -0.28064 -0.27321 -0.25986 -0.25397 -0.24898 0.08414 0.08841 0.10250 0.10449 0.12043 0.12352 0.13327 0.14524 0.14662 0.15076 0.16056 0.16662 0.16971 0.17124 0.17590 0.18397 0.19019 0.19580 0.19876 0.20468 0.21144 0.22120 0.22863 0.22964 0.24406 0.24729 0.25975 0.26739 0.27845 0.28235 0.29064 0.30776 0.31709 0.32155 0.33821 0.34348 0.35530 0.35787 0.36631 0.37858 0.40148 0.41919 0.44312 0.45285 0.45854 0.47580 0.49381 0.50464 0.50704 0.51999 0.54680 0.58806 0.59429 0.67691 0.73407 0.78047 0.87228 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1.17426 0.81421 0.72578 0.59783 0.87121 0.90224 0.90358 0.04617 0.15903 0.17787 1.17421 0.81427 0.72419 0.69988 0.91094 0.89878 0.91459 0.20821 0.20392 0.23133 1.17423 0.81427 0.72509 0.69831 0.88545 0.91998 0.91480 0.15462 0.23750 0.22898 1.17422 0.81430 0.72499 0.69018 0.92493 0.91553 0.88415 0.24832 0.22542 0.14615 1.17426 0.81425 0.72548 0.59253 0.86860 0.89847 0.90780 0.06296 0.14474 0.17905 1.17422 0.81433 0.72666 0.66925 0.90372 0.90202 0.91692 0.18873 0.18832 0.22024 0.52262 0.28452 0.52468 0.25910 0.51898 0.28864 0.51912 0.28421 0.51911 0.28474 0.52153 0.27695 0.51550 0.27050 0.51771 0.25225 0.51631 0.26794 0.51629 0.26667 0.51563 0.27152 0.51629 0.26812 0.51802 0.25376 0.51574 0.26942 0.51515 0.27334 0.51951 0.28088 0.51963 0.28179 0.51574 0.27254 0.51637 0.26645 0.51575 0.27370 0.1194 0.0006 -0.1243 0.1723 -62.2857 -60.5483 -60.3860 -0.7201 0.0847 0.4721 -1.2124 0.5250 0.6874 -0.7201 0.0847 0.4721 -0.5262 -0.8666 -4.1380 0.2688 -3.5678 1.4814 1.1738 -2.2447 -2.0647 0.8299 -2028.5218 -477.0431 -250.3581 -18.2178 4.9891 -18.8856 5.7179 1.6896 -0.5054 -421.9753 -373.9719 -129.5326 5.6993 2.8707 0.4984 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 0 108.0963 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.566105 0.000000 1.555191 2.608226 0.000000 2.621760 3.143557 1.546157 0.000000 1.548953 2.601175 2.537791 3.955888 0.000000 2.579902 1.548708 3.972234 4.523786 3.127938 0.000000 2.605758 1.548668 3.166589 3.781915 3.169825 2.544424 0.000000 3.984323 4.628890 2.576423 1.546485 5.100321 6.054228 5.030838 0.000000 5.194667 5.579602 3.957701 2.577393 6.470807 6.927670 6.012313 1.543999 0.000000 1.113469 2.155549 2.158914 2.833849 2.161377 2.726088 3.521532 4.203135 5.266454 0.000000 2.161319 1.110151 2.772658 2.709183 3.521250 2.149606 2.157798 4.205075 4.895744 2.441609 0.000000 2.169719 3.542973 1.110704 2.169647 2.698694 4.741370 4.168572 2.727253 4.191656 2.470691 3.768275 0.000000 2.193563 2.915503 1.109970 2.182490 2.777458 4.364534 2.891709 2.862016 4.279410 3.085222 3.214175 1.770350 0.000000 2.794971 3.341416 2.182563 1.110781 4.213230 4.462374 4.342578 2.180009 2.811995 2.556882 2.770104 2.578694 3.096333 0.000000 2.946263 2.884040 2.192747 1.109015 4.356087 4.290984 3.292944 2.173310 2.785528 3.303368 2.226478 3.092557 2.504383 1.776017 0.000000 2.194818 3.555105 2.750209 4.193886 1.106334 4.102170 4.186379 5.119557 6.550372 2.497255 4.341427 2.440899 3.084039 4.388972 4.828688 0.000000 2.214911 2.856241 3.517320 4.812197 1.104554 2.790631 3.520509 6.070119 7.368718 2.523877 3.848906 3.711441 3.814983 4.916498 5.122903 1.783132 0.000000 2.207283 2.909518 2.823492 4.297808 1.106206 3.584424 2.895894 5.313535 6.733393 3.098635 3.891870 3.086317 2.606867 4.795676 4.567766 1.782366 1.787854 0.000000 2.928077 2.209931 4.394876 5.233847 2.893938 1.105895 2.795967 6.716522 7.735233 3.209140 3.088999 5.053802 4.649452 5.270551 5.088436 3.890484 2.274368 3.218123 0.000000 3.538186 2.198760 4.782843 5.114082 4.173707 1.106375 2.811450 6.632522 7.342038 3.700617 2.457481 5.656180 5.091887 5.057793 4.664333 5.181920 3.837531 4.496999 1.782264 0.000000 2.775742 2.206360 4.204211 4.647670 3.390151 1.106849 3.517174 6.182241 6.988837 2.458334 2.534644 4.817215 4.831405 4.326346 4.575532 4.167369 2.962172 4.116935 1.788395 1.788897 0.000000 2.864796 2.213005 2.836348 3.321960 3.530875 3.519840 1.105262 4.331682 5.319454 3.855998 2.520142 3.855520 2.286573 4.112952 2.787842 4.387848 4.151991 3.131101 3.836105 3.812331 4.385712 0.000000 2.908170 2.206453 3.604123 4.545394 2.889199 2.830831 1.105992 5.732999 6.862266 3.888422 3.094406 4.440458 3.199730 5.127892 4.226879 3.922611 3.116269 2.344788 2.631390 3.215962 3.838748 1.788247 0.000000 3.558633 2.194764 4.147645 4.504252 4.181587 2.765415 1.106129 5.746371 6.530767 4.337815 2.493472 5.195109 3.895946 4.995830 3.802437 5.233062 4.369042 3.926334 3.091183 2.576263 3.798221 1.784761 1.783040 0.000000 4.296843 4.870682 2.793280 2.178670 5.232781 6.385600 4.934935 1.109447 2.182431 4.762043 4.578764 2.998860 2.628819 3.093811 2.535582 5.288590 6.268274 5.213681 6.947219 6.940739 6.682742 4.061011 5.549607 5.655925 0.000000 4.211811 5.163458 2.805672 2.178430 5.140431 6.510491 5.699811 1.109312 2.182421 4.291715 4.866827 2.496653 3.220457 2.525722 3.088222 4.921043 6.124620 5.442147 7.095317 7.215279 6.521697 5.073215 6.279430 6.524189 1.774158 0.000000 5.327559 5.734003 4.285829 2.843188 6.674627 6.929941 6.415477 2.197807 1.106606 5.167963 4.967818 4.455314 4.843800 2.625263 3.142324 6.719753 7.482183 7.102313 7.803426 7.342280 6.822927 5.877484 7.298322 6.911873 3.108584 2.548914 0.000000 6.125569 6.598233 4.775842 3.541246 7.300794 7.982446 6.938668 2.205154 1.105656 6.224935 5.964167 4.857613 4.984730 3.825977 3.804991 7.284270 8.252174 7.504141 8.752144 8.417325 8.055617 6.160506 7.738827 7.477955 2.531701 2.531022 1.787507 0.000000 5.396593 5.471563 4.278488 2.844441 6.747385 6.813527 5.743418 2.198044 1.106553 5.568354 4.685742 4.757323 4.470488 3.180030 2.598882 6.995833 7.602028 6.928504 7.669574 7.072572 6.979552 5.025050 6.677758 6.094922 2.548443 3.108655 1.785497 1.787356 0.000000 2.5688078 0.6722477 0.6145997 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= 129 129 129 129 129 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 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= 4465 NPrTT= 21570 LenC2= 4288 LenP2D= 14774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.104496484994 -354.209777301977 -0.105280816983 -354.439194234621 -0.229416932644 -354.439476283958 -0.000282049337 -354.440711068900 -0.001234784942 -354.440718899995 -0.000007831095 -354.440719686441 -0.000000786447 -354.440970022799 -0.000250336358 -354.440970372242 -0.000000349443 -354.440970376209 -0.000000003968 -354.440970380750 -0.000000004540 -354.440970381049 -0.000000000299 -354.440970381068 -0.000000000019 -354.440970381055 0.000000000013 -354.440970381 14 3.528286611127e+02 -1.795213379862e+03 6.007336702272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 402653184 MDV= 366325447 LenX= 366325447 LenY= 366308106 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69871871e-02 2.32761778e-04 -4.88842080e-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 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 0.001566816 -0.003287358 0.005526308 -0.003068074 -0.002986245 -0.000385697 -0.004647562 0.008703217 -0.004969242 0.001187175 -0.007727989 0.007559842 -0.002492323 -0.000057886 -0.002625357 -0.000281793 0.000401880 -0.001699692 0.002295612 0.000936889 0.001322622 -0.000533165 0.002774007 -0.004766345 0.006697268 -0.000029174 0.001259708 0.000169553 0.000255655 -0.009018893 0.007279817 0.003061550 -0.003914377 0.001234334 -0.007105908 -0.001687660 -0.000509370 0.000745910 0.008092582 0.000595882 0.000638518 -0.008299272 -0.003083160 0.007722817 0.000806603 0.003103609 -0.006213280 -0.000375307 -0.007179942 0.000311847 -0.001669402 -0.001042666 0.000997296 0.007324064 -0.005036163 -0.003594810 0.003234410 -0.001925778 0.006738423 -0.000204829 -0.001618322 -0.003196367 -0.007057312 0.006764709 -0.000733414 0.004166276 -0.004338790 -0.004017625 0.004365392 -0.002572199 0.006363769 0.000312664 -0.001860013 -0.001273546 0.007863010 0.001299579 -0.008239971 -0.000489696 0.001068303 0.000748362 -0.007264282 0.008138891 0.000753414 0.001535138 -0.001212225 0.007310016 0.001058745 0.009018893 0.004320473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -354.445275218703 -354.445281896951 -0.000006678248 -354.445281882579 0.000000014372 -354.445281915899 -0.000000033320 -354.445281916023 -0.000000000124 -354.445281916037 -0.000000000014 -354.445281916037 0.000000000000 -354.445281916 7 3.523237323938e+02 -1.780818540368e+03 5.938449444651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 402653184 MDV= 366325447 LenX= 366325447 LenY= 366308106 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= 8515 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 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 -9.891607 -9.890670 -9.884756 -9.881409 -9.879769 -9.876616 -9.873624 -9.873373 -9.872432 -0.735966 -0.703021 -0.664439 -0.628765 -0.604242 -0.567745 -0.534646 -0.510323 -0.466848 -0.418371 -0.403033 -0.386100 -0.382556 -0.367452 -0.348165 -0.341048 -0.331671 -0.329543 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17438 0.81411 0.72350 0.57244 0.85274 0.85028 0.89245 0.00631 0.00613 0.09663 1.17436 0.81416 0.72388 0.56405 0.87487 0.87102 0.85402 0.03856 0.08875 0.03341 1.17432 0.81417 0.72256 0.64204 0.86273 0.89025 0.89710 0.06206 0.16284 0.18110 1.17431 0.81424 0.72462 0.61154 0.86006 0.89355 0.89857 0.04769 0.16292 0.17418 1.17425 0.81429 0.72275 0.71009 0.90411 0.89115 0.90948 0.21017 0.20137 0.23037 1.17427 0.81430 0.72405 0.70483 0.88263 0.91389 0.90276 0.16411 0.23956 0.21604 1.17426 0.81433 0.72363 0.70028 0.91626 0.91075 0.87593 0.24828 0.22907 0.14775 1.17431 0.81427 0.72390 0.61167 0.85492 0.89019 0.90335 0.05860 0.14871 0.17705 1.17426 0.81436 0.72487 0.68471 0.89406 0.89594 0.90866 0.18711 0.19444 0.21938 0.51652 0.30336 0.51954 0.26936 0.51354 0.30424 0.51399 0.29273 0.51314 0.30182 0.51508 0.28946 0.51121 0.27809 0.51290 0.26385 0.51165 0.27398 0.51170 0.27746 0.51117 0.27793 0.51135 0.27739 0.51301 0.26411 0.51148 0.27396 0.51105 0.27994 0.51410 0.29130 0.51414 0.29255 0.51096 0.27950 0.51143 0.27358 0.51089 0.27991 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 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 0.011038 -0.037096 -0.409165 -0.361666 -0.768027 -0.736427 -0.740532 -0.356968 -0.697793 0.180123 0.211101 0.182219 0.193276 0.185034 0.195458 0.210704 0.223251 0.214374 0.210837 0.210899 0.211260 0.222881 0.214556 0.209017 0.194595 0.193313 0.209541 0.214990 0.209208 0.00000 4.84011308e-02 3.85518974e-03 -3.57673422e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1230 0.0098 -0.0909 0.1533 -62.0240 -60.7610 -60.7113 -0.4452 0.0847 0.4179 -0.8586 0.4044 0.4542 -0.4452 0.0847 0.4179 -0.0198 -1.4980 -5.1964 0.4082 -3.1478 0.9450 1.4304 -2.3305 -2.0693 0.8232 -2119.4491 -469.1793 -273.3944 -3.6430 24.5152 -8.3196 12.4161 22.3955 5.7613 -436.5067 -399.9199 -132.5654 6.9094 9.4715 4.3561 0 -354.4452819 4.081E-9 1.426E-5 -0.6383221,0.3006715,0.3376506,-0.3309809,0.0629355,0.3106714 C01 [X(C9H20)] 0.0484011 0.0038552 -0.0357673 @ -0.000022381 0.000049785 -0.000000911 -0.000008539 -0.000055080 0.000006341 0.000052346 -0.000011850 0.000021989 -0.000012964 0.000031373 -0.000002734 0.000014949 -0.000005454 0.000011656 0.000002249 -0.000013431 0.000008432 0.000002621 0.000006477 -0.000026932 -0.000005801 -0.000008247 0.000029231 -0.000015068 0.000010984 -0.000008265 0.000004177 -0.000000258 -0.000010498 -0.000003122 0.000009047 -0.000009509 -0.000001108 -0.000010394 -0.000014263 0.000007313 0.000004172 -0.000000428 -0.000005725 -0.000010182 -0.000013973 0.000000313 0.000005631 0.000005013 0.000008924 -0.000014512 -0.000003949 -0.000009859 -0.000005751 -0.000009463 0.000000099 -0.000003531 0.000002631 -0.000000970 -0.000013581 -0.000001684 -0.000007502 0.000013585 0.000002289 0.000008670 -0.000004398 -0.000013255 0.000002787 -0.000001059 0.000010898 -0.000019362 -0.000007596 -0.000000854 0.000002816 0.000010284 0.000005835 0.000004514 0.000005289 0.000009868 0.000001737 0.000000993 -0.000012397 -0.000001101 0.000000941 -0.000006085 0.000012316 -0.000001494 0.000013267 -0.000012327 0.000018258 0.000007749 108.0963 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000026375 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1494.inp" -scrdir="/scratch/" chk=000026375-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026375 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.000218 0.000054 0.061043 0.019701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.851196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.2045752515 130 296 130 37 37 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 0 108.0963 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.566105 0.000000 1.555191 2.608225 0.000000 2.621761 3.143557 1.546157 0.000000 1.548954 2.601175 2.537791 3.955888 0.000000 2.579902 1.548708 3.972234 4.523787 3.127939 0.000000 2.605758 1.548668 3.166589 3.781916 3.169825 2.544424 0.000000 3.984323 4.628890 2.576423 1.546484 5.100321 6.054228 5.030838 0.000000 5.194667 5.579602 3.957701 2.577393 6.470807 6.927670 6.012313 1.543999 0.000000 1.113468 2.155548 2.158913 2.833849 2.161377 2.726088 3.521531 4.203134 5.266454 0.000000 2.161319 1.110151 2.772658 2.709184 3.521251 2.149607 2.157798 4.205075 4.895745 2.441609 0.000000 2.169719 3.542972 1.110704 2.169646 2.698695 4.741371 4.168572 2.727252 4.191656 2.470691 3.768275 0.000000 2.193563 2.915503 1.109970 2.182490 2.777458 4.364534 2.891709 2.862016 4.279410 3.085221 3.214176 1.770350 0.000000 2.794971 3.341416 2.182563 1.110781 4.213230 4.462374 4.342578 2.180008 2.811995 2.556881 2.770104 2.578694 3.096333 0.000000 2.946263 2.884039 2.192746 1.109015 4.356087 4.290984 3.292943 2.173310 2.785528 3.303367 2.226478 3.092557 2.504383 1.776017 0.000000 2.194818 3.555105 2.750209 4.193886 1.106334 4.102170 4.186378 5.119558 6.550372 2.497256 4.341427 2.440899 3.084039 4.388972 4.828687 0.000000 2.214911 2.856241 3.517321 4.812198 1.104555 2.790632 3.520509 6.070120 7.368718 2.523878 3.848906 3.711441 3.814983 4.916498 5.122903 1.783132 0.000000 2.207283 2.909518 2.823492 4.297808 1.106205 3.584424 2.895894 5.313535 6.733394 3.098634 3.891870 3.086317 2.606867 4.795676 4.567766 1.782366 1.787854 0.000000 2.928078 2.209931 4.394876 5.233848 2.893938 1.105895 2.795967 6.716522 7.735234 3.209140 3.088999 5.053803 4.649452 5.270552 5.088436 3.890484 2.274368 3.218123 0.000000 3.538186 2.198760 4.782843 5.114083 4.173708 1.106374 2.811450 6.632522 7.342038 3.700617 2.457481 5.656180 5.091887 5.057794 4.664333 5.181920 3.837531 4.496999 1.782264 0.000000 2.775742 2.206359 4.204211 4.647670 3.390151 1.106849 3.517173 6.182240 6.988837 2.458334 2.534643 4.817215 4.831404 4.326346 4.575532 4.167368 2.962172 4.116935 1.788395 1.788897 0.000000 2.864797 2.213006 2.836348 3.321961 3.530876 3.519840 1.105262 4.331682 5.319454 3.855998 2.520143 3.855520 2.286574 4.112953 2.787842 4.387848 4.151991 3.131101 3.836106 3.812332 4.385711 0.000000 2.908170 2.206453 3.604123 4.545395 2.889199 2.830830 1.105992 5.732999 6.862266 3.888421 3.094406 4.440458 3.199730 5.127892 4.226878 3.922611 3.116269 2.344788 2.631390 3.215962 3.838747 1.788247 0.000000 3.558633 2.194764 4.147645 4.504253 4.181587 2.765415 1.106129 5.746370 6.530766 4.337814 2.493472 5.195109 3.895946 4.995830 3.802436 5.233062 4.369042 3.926334 3.091184 2.576264 3.798220 1.784761 1.783040 0.000000 4.296843 4.870682 2.793280 2.178669 5.232781 6.385600 4.934936 1.109448 2.182431 4.762043 4.578765 2.998860 2.628819 3.093811 2.535582 5.288590 6.268274 5.213681 6.947220 6.940740 6.682742 4.061012 5.549607 5.655925 0.000000 4.211811 5.163458 2.805673 2.178430 5.140432 6.510492 5.699811 1.109312 2.182421 4.291715 4.866827 2.496653 3.220457 2.525722 3.088222 4.921043 6.124621 5.442147 7.095318 7.215279 6.521697 5.073216 6.279430 6.524189 1.774158 0.000000 5.327559 5.734003 4.285829 2.843187 6.674627 6.929941 6.415477 2.197807 1.106606 5.167962 4.967819 4.455314 4.843800 2.625263 3.142324 6.719753 7.482184 7.102313 7.803427 7.342280 6.822926 5.877485 7.298322 6.911873 3.108584 2.548914 0.000000 6.125570 6.598234 4.775842 3.541246 7.300794 7.982446 6.938669 2.205155 1.105656 6.224935 5.964168 4.857614 4.984730 3.825977 3.804992 7.284270 8.252175 7.504141 8.752145 8.417326 8.055617 6.160507 7.738828 7.477956 2.531701 2.531022 1.787508 0.000000 5.396593 5.471563 4.278488 2.844441 6.747386 6.813528 5.743418 2.198044 1.106553 5.568354 4.685743 4.757323 4.470488 3.180030 2.598883 6.995833 7.602029 6.928505 7.669575 7.072573 6.979552 5.025051 6.677758 6.094922 2.548442 3.108654 1.785497 1.787356 0.000000 C9H20 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 0 108.0963 AuxInfo=1/0/N:9,6,7,5,8,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s1;s2;s2;s4;s8;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5688078 0.6722476 0.6145996 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= 4465 NPrTT= 21570 LenC2= 4288 LenP2D= 14774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.42D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 129 129 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.129281714622 -354.226665041008 -0.097383326386 -354.443626784949 -0.216961743941 -354.443785221615 -0.000158436666 -354.444992085492 -0.001206863878 -354.444998528597 -0.000006443105 -354.444999287677 -0.000000759080 -354.445246902006 -0.000247614329 -354.445247226896 -0.000000324890 -354.445247229814 -0.000000002918 -354.445247236203 -0.000000006389 -354.445247236595 -0.000000000391 -354.445247236619 -0.000000000025 -354.445247236612 0.000000000007 -354.445247237 14 3.523238817694e+02 -1.780818644023e+03 5.938449397653e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451942. IVT= 71092 IEndB= 71092 NGot= 402653184 MDV= 366325223 LenX= 366325223 LenY= 366307882 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= 8515 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37389180. 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= 8515 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= 3.82D-15 1.11D-09 XBig12= 8.05D+01 2.47D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.82D-15 1.11D-09 XBig12= 3.49D+00 3.45D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 8.71D-03 8.64D-03. 86 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 7.16D-07 7.64D-05. 26 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 1.50D-11 3.73D-07. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 8.50D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 376 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.998 0.150 93.696 -0.885 0.194 87.626 149.962 -0.877 147.395 0.177 -0.508 146.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.300S 2017-04-28T21:26:10.000+02:00 -9.89160 -9.89067 -9.88476 -9.88141 -9.87977 -9.87662 -9.87362 -9.87337 -9.87243 -0.73596 -0.70302 -0.66444 -0.62876 -0.60424 -0.56774 -0.53465 -0.51032 -0.46685 -0.41837 -0.40303 -0.38610 -0.38256 -0.36745 -0.34817 -0.34105 -0.33167 -0.32954 -0.32578 -0.31725 -0.29910 -0.29301 -0.28507 -0.28091 -0.27167 -0.25999 -0.25367 -0.25171 0.08075 0.08718 0.09862 0.10289 0.11526 0.12181 0.12757 0.14004 0.14267 0.14735 0.15850 0.16064 0.16405 0.16931 0.17177 0.17801 0.18477 0.18953 0.19258 0.19821 0.20790 0.21891 0.22171 0.22430 0.23463 0.24077 0.24939 0.26452 0.27240 0.28015 0.28735 0.30907 0.31250 0.31790 0.33624 0.33844 0.35319 0.35819 0.36256 0.37224 0.39132 0.41023 0.42990 0.43913 0.44757 0.46510 0.48669 0.49577 0.50215 0.51129 0.53193 0.57887 0.58771 0.68649 0.72530 0.77255 0.86427 0.88393 0.92983 0.95429 0.96437 0.97885 1.00588 1.02013 1.03724 1.05498 1.06621 1.07591 1.08973 1.10124 1.10648 1.12234 1.13678 1.15872 1.18575 1.19378 1.21094 1.22557 1.25866 1.28749 1.31985 1.33943 1.38582 1.50288 22.47894 22.54565 22.60599 22.63248 22.64904 22.67136 22.68606 22.68826 22.70133 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 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 0.010469 -0.036799 -0.408722 -0.361827 -0.767880 -0.736379 -0.740577 -0.356989 -0.697729 0.180230 0.211066 0.182174 0.193188 0.185054 0.195460 0.210693 0.223213 0.214358 0.210822 0.210887 0.211244 0.222857 0.214552 0.209028 0.194599 0.193317 0.209526 0.214975 0.209191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.190699 0.174267 -0.033359 0.018686 -0.119617 -0.103426 -0.094140 0.030927 -0.064037 0.00000 -4.92842066e-02 -6.73859511e-03 -3.41062292e-02 1.12998436e+02 1.50251907e-01 9.36956673e+01 -8.85166332e-01 1.93675394e-01 8.76256138e+01 -5.8972 -0.0004 -0.0001 0.0001 12.3169 12.8721 42.1533 59.0946 84.3453 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 41.5335 59.0844 84.2479 100.7950 150.7076 192.5914 220.3486 226.5455 232.7891 251.0164 285.0992 293.3823 310.2155 384.4160 448.0750 501.5438 539.6793 709.7354 732.5459 791.9767 878.5585 889.1651 906.3542 920.4289 928.6174 956.9668 995.7556 999.6686 1039.3642 1058.8004 1078.0723 1088.7284 1134.8777 1154.9435 1168.4849 1198.2755 1216.5833 1252.0933 1273.4470 1286.3472 1296.8336 1313.8422 1328.9530 1341.7963 1347.6261 1361.1006 1376.3016 1382.6476 1388.1524 1396.1464 1460.1263 1464.3436 1466.7113 1469.9730 1475.1489 1475.9734 1482.1575 1485.5443 1487.6156 1490.0497 1491.7885 2936.0453 2951.9167 2956.4560 2965.0326 2968.0823 2969.8357 2970.5057 2973.5167 2977.8160 2991.3369 3007.3404 3032.1288 3060.1867 3062.6359 3063.2823 3066.7628 3068.2232 3069.8330 3073.1942 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