Gaussian 09 GINC-KIMIK2077 CBGUSER 000216691 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.12439999999998 0 1 AuxInfo=1/0/N:10,7,8,12,5,9,3,11,4,6,2,1/E:(2,3)/CRV:9.3,10.3/rA:33NCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s6;s4;s1s9;s1;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4891.inp" -scrdir="/scratch/" chk=000216691.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216691 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 12 30 3 4 7 8 5 13 14 6 10 6 15 16 9 17 18 19 20 21 22 11 23 24 25 26 27 28 29 31 32 33 1.4964 1.4896 1.0262 1.5656 1.5338 1.5355 1.5352 1.5434 1.1007 1.1006 1.3462 1.4839 1.5112 1.1038 1.1038 1.4918 1.0956 1.0948 1.0944 1.0957 1.0943 1.0948 1.5403 1.1087 1.1112 1.0988 1.0997 1.0975 1.1111 1.1126 1.1027 1.0998 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 12 3 3 3 4 4 7 2 2 2 5 5 13 2 2 6 3 3 3 6 6 15 4 4 5 2 2 2 17 17 18 2 2 2 20 20 21 6 6 6 11 11 23 4 4 4 25 25 26 1 1 1 9 9 28 1 1 1 31 31 32 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 12 30 30 4 7 8 7 8 8 5 13 14 13 14 14 6 10 10 6 15 16 15 16 16 5 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 9 28 29 28 29 29 31 32 33 32 33 33 111.5102 109.5329 108.9141 103.7839 110.6349 110.7688 110.7153 110.6427 110.15 106.708 111.182 111.2243 110.8935 110.9202 105.9851 112.009 120.607 127.3819 105.1992 111.537 111.7087 111.0833 111.0027 106.4086 112.2997 128.0425 119.6575 111.1241 111.4681 111.3883 107.4186 107.8461 107.3961 111.1222 111.4346 111.4188 107.8325 107.3837 107.4495 110.6012 110.4318 110.6528 110.4847 109.3492 105.1903 111.3835 110.8527 112.3883 107.3159 107.2848 107.3667 109.1914 113.5124 107.8898 109.9317 109.6272 106.5943 109.4151 115.1262 108.5671 108.089 106.9062 108.4313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 30 30 30 11 11 11 30 30 30 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 13 13 13 14 14 14 2 2 10 10 2 2 2 6 6 6 3 3 15 15 16 16 4 4 4 5 5 5 6 6 6 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 2 2 2 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 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 28 29 9 28 29 31 32 33 31 32 33 5 13 14 5 13 14 5 13 14 6 10 6 10 6 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 15 16 6 15 16 6 15 16 5 9 5 9 25 26 27 25 26 27 4 9 4 9 4 9 11 23 24 11 23 24 1 28 29 1 28 29 1 28 29 176.4461 53.4161 -64.4699 55.8149 -67.2151 174.8988 62.886 -59.0464 179.2234 -176.1209 61.9467 -59.7835 0.093 -120.9478 121.1912 -118.6946 120.2646 2.4036 118.8606 -2.1802 -120.0412 -0.0111 179.5014 118.7212 -61.7663 -118.8654 60.6471 60.3027 -179.9103 -59.9728 -54.1915 65.5956 -174.4669 -176.8919 -57.1048 62.8327 -60.0582 60.2299 -179.7669 54.4719 174.76 -65.2368 177.215 -62.497 57.5062 -0.1357 -120.664 120.3894 121.0888 0.5605 -118.386 -121.4274 118.0443 -0.9023 -0.08 -179.8827 -179.552 0.6453 51.228 -68.1917 171.6522 -129.3408 111.2395 -8.9166 0.137 179.9582 120.9636 -59.2152 -120.8521 58.9691 87.7397 -34.8758 -150.931 -92.0503 145.3343 29.279 176.1193 -58.742 58.1203 -61.2961 63.8425 -179.2952 54.0221 179.1607 -63.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6182 LenP2D= 20877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.13D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00185 0.00205 0.00267 0.00304 0.00326 0.00417 0.00467 0.00903 0.01135 0.01400 0.01573 0.03278 0.03653 0.04081 0.04213 0.04534 0.05144 0.05206 0.05398 0.05404 0.05460 0.05517 0.05542 0.05556 0.05866 0.06745 0.07130 0.07144 0.07210 0.07313 0.07348 0.07825 0.08224 0.08881 0.09486 0.10164 0.11714 0.12400 0.12641 0.12965 0.15444 0.15935 0.15970 0.15997 0.16003 0.16008 0.16014 0.16039 0.16065 0.16119 0.16202 0.16297 0.17614 0.21594 0.22471 0.22668 0.23348 0.24270 0.25177 0.26056 0.27534 0.27939 0.28690 0.28995 0.29682 0.30652 0.32062 0.32361 0.32512 0.32585 0.32799 0.33259 0.33295 0.33315 0.33366 0.33489 0.33598 0.33656 0.33742 0.33775 0.33826 0.34033 0.34170 0.34221 0.34275 0.34308 0.34313 0.34686 0.35020 0.35346 0.43419 0.54722 RFO step: Lambda=-4.63834837D-08. 1 2 3 0.00155479 0.00000168 0.00000000 0.00000138 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.79119 2.78591 1.94482 2.96131 2.92094 2.94375 2.92674 2.93698 2.09143 2.08919 2.58395 2.85277 2.88941 2.09295 2.09897 2.85718 2.08918 2.09102 2.09142 2.09012 2.09163 2.09092 2.92980 2.09496 2.09539 2.09476 2.09301 2.08538 2.11746 2.09363 2.09049 2.11392 2.08753 2.00011 1.94236 1.95535 1.77963 1.93379 1.94588 1.91656 1.97548 1.90970 1.84424 1.90006 1.95749 1.90648 1.97490 1.87945 1.94793 2.10709 2.22688 1.80354 1.96526 1.94741 1.96161 1.93339 1.85501 1.93919 2.23814 2.10519 1.93572 1.94334 1.93043 1.88335 1.88985 1.87903 1.93791 1.92695 1.94960 1.88404 1.88687 1.87599 1.97414 1.93088 1.92494 1.89783 1.87002 1.86164 1.94175 1.94353 1.95941 1.85845 1.87726 1.87877 1.93107 1.97406 1.88126 1.90198 1.91238 1.86114 1.91015 1.99767 1.91596 1.87291 1.87577 1.88723 -3.12318 1.02056 -1.03247 0.91897 -1.22049 3.00967 1.11745 -0.98529 -3.11095 -2.93125 1.24920 -0.87646 0.41815 -1.62769 2.57747 -1.62063 2.61671 0.53869 2.53110 0.48526 -1.59277 -0.27327 2.91902 1.77794 -1.31296 -2.36554 0.82674 0.92136 3.01889 -1.17577 -1.03119 1.06633 -3.12832 3.07382 -1.11184 0.97669 -1.05279 1.03620 3.12268 0.94159 3.03058 -1.16613 3.08510 -1.10910 0.97738 -0.41774 -2.53860 1.66027 1.62377 -0.49709 -2.58141 -2.56603 1.59629 -0.48803 0.01116 -3.09075 3.09776 -0.00416 0.97073 -1.09951 3.07560 -2.11137 2.10157 -0.00650 0.25961 -2.91819 2.38293 -0.79487 -1.82806 1.27733 1.94957 -0.18439 -2.23982 -1.14901 3.00022 0.94479 3.10323 -0.99903 1.03131 -1.02764 1.15328 -3.09956 0.97829 -3.12397 -1.09363 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00008 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00003 -0.00025 -0.00018 0.00033 0.00005 -0.00002 0.00008 -0.00002 -0.00005 0.00012 0.00001 0.00002 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 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-0.00002 0.00000 0.00001 -0.00006 -0.00004 0.00014 0.00007 0.00009 -0.00001 -0.00009 -0.00006 0.00004 -0.00020 0.00041 0.00018 -0.00217 -0.00208 -0.00199 -0.00257 -0.00248 -0.00239 -0.00004 0.00017 0.00009 0.00030 0.00001 0.00022 0.00159 0.00161 0.00154 0.00134 0.00136 0.00129 0.00065 0.00072 0.00079 0.00056 0.00062 0.00070 0.00054 0.00060 0.00068 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00007 0.00002 0.00005 -0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00014 -0.00007 0.00000 -0.00004 0.00008 -0.00009 0.00007 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00001 -0.00003 0.00007 -0.00005 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00006 -0.00003 -0.00009 0.00006 0.00006 0.00007 0.00003 0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00002 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0.00002 0.00004 -0.00006 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00002 0.00001 0.00009 0.00007 0.00002 0.00008 -0.00003 0.00019 -0.00025 0.00024 -0.00020 -0.00002 0.00011 0.00008 0.00005 -0.00004 -0.00015 0.00002 -0.00001 0.00001 -0.00001 0.00007 0.00004 -0.00003 -0.00001 -0.00006 -0.00008 -0.00001 0.00009 -0.00011 -0.00021 -0.00004 0.00009 0.00012 0.00016 0.00004 -0.00009 -0.00009 0.00000 0.00002 0.00013 0.00017 -0.00011 0.00014 -0.00006 -0.00020 0.00004 0.00003 -0.00015 0.00002 0.00000 0.00012 -0.00001 -0.00016 0.00007 -0.00012 0.00014 0.00004 0.00005 -0.00002 0.00010 -0.00005 0.00001 0.00005 -0.00009 0.00071 0.00061 0.00059 0.00055 0.00044 0.00042 -0.00006 -0.00012 -0.00004 0.00014 0.00007 0.00015 0.00005 -0.00004 0.00003 0.00031 0.00022 0.00029 0.00047 0.00037 0.00044 -0.00006 -0.00050 -0.00016 -0.00060 -0.00045 -0.00088 -0.00067 -0.00077 -0.00072 -0.00061 -0.00071 -0.00066 -0.00060 -0.00070 -0.00065 0.00001 -0.00002 0.00002 0.00038 0.00035 0.00039 0.00007 0.00004 0.00008 -0.00002 -0.00002 -0.00002 0.00011 0.00012 0.00012 -0.00008 -0.00007 -0.00007 0.00002 -0.00011 0.00050 0.00036 -0.00213 -0.00205 -0.00194 -0.00264 -0.00256 -0.00245 -0.00001 0.00011 0.00005 0.00017 -0.00005 0.00007 0.00189 0.00192 0.00185 0.00175 0.00178 0.00171 0.00055 0.00062 0.00078 0.00049 0.00056 0.00071 0.00040 0.00047 0.00063 2.79110 2.78586 1.94478 2.96103 2.92074 2.94415 2.92680 2.93701 2.09149 2.08920 2.58394 2.85286 2.88941 2.09296 2.09901 2.85713 2.08916 2.09101 2.09139 2.09013 2.09161 2.09090 2.92986 2.09495 2.09540 2.09473 2.09303 2.08536 2.11742 2.09362 2.09049 2.11394 2.08753 2.00019 1.94243 1.95537 1.77971 1.93376 1.94607 1.91631 1.97571 1.90949 1.84421 1.90016 1.95757 1.90653 1.97486 1.87930 1.94794 2.10708 2.22689 1.80352 1.96533 1.94745 1.96158 1.93338 1.85495 1.93912 2.23813 2.10527 1.93562 1.94313 1.93039 1.88344 1.88997 1.87919 1.93795 1.92686 1.94951 1.88404 1.88688 1.87612 1.97432 1.93077 1.92508 1.89777 1.86982 1.86168 1.94179 1.94338 1.95943 1.85845 1.87738 1.87876 1.93091 1.97413 1.88114 1.90212 1.91242 1.86118 1.91013 1.99778 1.91590 1.87292 1.87582 1.88715 -3.12246 1.02117 -1.03188 0.91951 -1.22004 3.01010 1.11739 -0.98541 -3.11099 -2.93111 1.24927 -0.87631 0.41820 -1.62773 2.57749 -1.62031 2.61693 0.53898 2.53157 0.48563 -1.59233 -0.27333 2.91852 1.77777 -1.31356 -2.36599 0.82586 0.92069 3.01812 -1.17650 -1.03180 1.06563 -3.12899 3.07322 -1.11254 0.97604 -1.05278 1.03617 3.12270 0.94197 3.03092 -1.16574 3.08517 -1.10906 0.97747 -0.41776 -2.53861 1.66025 1.62388 -0.49697 -2.58129 -2.56611 1.59622 -0.48810 0.01119 -3.09086 3.09826 -0.00379 0.96861 -1.10156 3.07366 -2.11401 2.09901 -0.00895 0.25960 -2.91808 2.38298 -0.79471 -1.82811 1.27739 1.95146 -0.18246 -2.23797 -1.14726 3.00200 0.94650 3.10378 -0.99840 1.03209 -1.02716 1.15384 -3.09885 0.97869 -3.12350 -1.09301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.007362 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.139883e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 11 12 30 3 4 7 8 5 13 14 6 10 6 15 16 9 17 18 19 20 21 22 11 23 24 25 26 27 28 29 31 32 33 1.477 1.4742 1.0292 1.5671 1.5457 1.5578 1.5488 1.5542 1.1067 1.1056 1.3674 1.5096 1.529 1.1075 1.1107 1.512 1.1055 1.1065 1.1067 1.106 1.1068 1.1065 1.5504 1.1086 1.1088 1.1085 1.1076 1.1035 1.1205 1.1079 1.1062 1.1186 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 12 3 3 3 4 4 7 2 2 2 5 5 13 2 2 6 3 3 3 6 6 15 4 4 5 2 2 2 17 17 18 2 2 2 20 20 21 6 6 6 11 11 23 4 4 4 25 25 26 1 1 1 9 9 28 1 1 1 31 31 32 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 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 12 12 12 12 12 12 12 30 30 4 7 8 7 8 8 5 13 14 13 14 14 6 10 10 6 15 16 15 16 16 5 9 9 17 18 19 18 19 19 20 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 9 28 29 28 29 29 31 32 33 32 33 33 114.5978 111.2889 112.033 101.9653 110.7983 111.4908 109.8109 113.1864 109.4176 105.667 108.8653 112.1559 109.2332 113.1534 107.6848 111.608 120.7272 127.5906 103.335 112.601 111.5782 112.3922 110.7749 106.284 111.1076 128.2358 120.6183 110.9088 111.3452 110.6053 107.9081 108.2806 107.6604 111.034 110.4059 111.7039 107.9477 108.1095 107.4864 113.1102 110.6311 110.2909 108.7376 107.1442 106.6641 111.2543 111.3558 112.2662 106.4812 107.5588 107.6458 110.6421 113.1052 107.7884 108.9757 109.5715 106.6352 109.4436 114.4583 109.7763 107.3098 107.4738 108.1305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 30 30 30 11 11 11 30 30 30 4 4 4 7 7 7 8 8 8 3 3 7 7 8 8 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 2 2 2 13 13 13 14 14 14 2 2 10 10 2 2 2 6 6 6 3 3 15 15 16 16 4 4 4 5 5 5 6 6 6 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 2 2 2 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 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 28 29 9 28 29 31 32 33 31 32 33 5 13 14 5 13 14 5 13 14 6 10 6 10 6 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 6 15 16 6 15 16 6 15 16 5 9 5 9 25 26 27 25 26 27 4 9 4 9 4 9 11 23 24 11 23 24 1 28 29 1 28 29 1 28 -178.9448 58.4736 -59.1561 52.6529 -69.9287 172.4416 64.0249 -56.453 -178.2445 -167.9482 71.5739 -50.2176 23.9585 -93.2598 147.678 -92.855 149.9267 30.8645 145.0215 27.8032 -91.259 -15.657 167.2475 101.8684 -75.2272 -135.5357 47.3688 52.7902 172.9694 -67.3668 -59.0828 61.0964 -179.2397 176.1171 -63.7037 55.9601 -60.3203 59.3697 178.9163 53.9491 173.6392 -66.8143 176.7633 -63.5466 55.9999 -23.9347 -145.451 95.1264 93.0352 -28.481 -147.9037 -147.0229 91.4608 -27.9618 0.6397 -177.0872 177.4886 -0.2383 55.6188 -62.9972 176.219 -120.9728 120.4112 -0.3726 14.8748 -167.1998 136.5317 -45.5429 -104.74 73.1854 111.7022 -10.5646 -128.3321 -65.8335 171.8997 54.1322 177.8021 -57.24 59.0899 -58.8797 66.0782 -177.5919 56.0516 -178.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,7,8,12,5,9,3,11,4,6,2,1/E:(2,3)/CRV:9.3,10.3/rA:33NCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s6;s4;s1s9;s1;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.035607 0.000000 6.003460 1.565647 0.000000 4.708797 1.533815 2.438885 0.000000 4.675831 2.494522 1.543374 2.374833 0.000000 3.797919 2.390049 2.426676 1.346172 1.511215 0.000000 6.650303 1.535506 2.550189 2.525182 3.576994 3.465124 0.000000 7.165345 1.535192 2.551993 2.523817 3.579878 3.465058 2.517672 0.000000 2.475307 3.848575 3.847673 2.552053 2.596246 1.491846 4.819392 4.820313 0.000000 4.931456 2.621467 3.862007 1.483873 3.820674 2.537633 3.159315 3.147725 3.166442 0.000000 1.496376 4.606263 4.617084 3.358776 3.417057 2.493060 5.168530 5.829270 1.540335 3.776900 0.000000 1.489643 7.008792 7.005973 5.747581 5.767090 4.960047 7.360609 8.255988 3.815550 5.864407 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4.762682 4.657330 3.622315 3.260987 2.555354 5.162671 6.120964 1.550385 4.228624 0.000000 1.474242 7.211238 7.057094 6.060821 5.590973 5.035568 7.428177 8.588647 3.840023 6.439849 2.483502 0.000000 6.552938 2.191370 1.106739 2.933437 2.184855 2.937588 3.463788 2.591360 4.258948 4.255646 5.282895 7.683875 0.000000 6.739850 2.232631 1.105554 3.355909 2.233593 3.356629 2.654474 3.114412 4.756378 4.758002 5.325972 7.613141 1.786200 0.000000 4.653389 3.411428 2.228268 3.246818 1.107539 2.203343 4.383702 4.510906 2.877325 4.657718 3.534982 5.670950 2.399028 2.821644 0.000000 4.486005 3.051922 2.217869 3.035453 1.110726 2.185486 3.381873 4.505236 3.040101 4.437997 3.109005 5.221614 3.066532 2.448021 1.774890 0.000000 5.995084 2.208643 2.770667 2.787377 3.057091 3.195208 1.105547 3.506752 4.398489 3.684086 4.543131 6.659680 3.830768 2.750063 4.141920 2.774247 0.000000 6.879331 2.214912 3.541211 2.810746 4.183305 3.849876 1.106522 2.826586 5.061214 3.044535 5.512286 7.689962 4.343431 3.741159 5.263183 4.267812 1.788558 0.000000 7.591353 2.205666 2.884376 3.508130 3.933017 4.256708 1.106732 2.752243 5.678641 4.306550 6.127631 8.372045 3.666991 2.580924 4.910335 3.945279 1.792950 1.786698 0.000000 7.438922 2.202649 2.837384 2.807608 3.916743 3.702864 3.510293 1.106042 4.962065 3.300872 6.237401 8.706745 2.447316 3.564224 4.411407 4.822721 4.374331 3.825560 3.793524 0.000000 8.287775 2.195263 2.820440 3.534534 4.276540 4.463925 2.809239 1.106845 5.924435 4.195292 6.924879 9.389018 2.763087 2.987801 4.944410 4.891876 3.801807 3.232317 2.569589 1.789669 0.000000 7.785623 2.211423 3.548460 2.917620 4.615721 4.192680 2.766922 1.106467 5.470053 2.922844 6.521038 8.929157 3.671122 4.067112 5.417463 5.258509 3.809400 2.605183 3.046124 1.791199 1.784757 0.000000 2.721035 4.254262 4.552879 2.755939 3.563767 2.167071 5.066366 5.207574 1.108603 2.828829 2.176452 4.114754 4.891627 5.522738 3.868977 4.027428 4.891734 5.205634 6.109160 5.078754 6.205525 5.444775 0.000000 2.673495 4.500145 4.166380 3.338176 2.892451 2.162936 5.499122 5.530217 1.108831 4.054020 2.155623 4.060901 4.337611 5.075016 2.690238 3.414855 5.236879 5.966116 6.394267 5.268356 6.367683 6.083450 1.778625 0.000000 5.772641 2.929010 4.327796 2.172781 4.450279 3.306287 3.045029 3.388955 3.991088 1.108499 4.703781 6.787525 4.884722 5.053636 5.378380 4.825235 3.425374 2.443104 4.023422 3.850972 4.345285 2.932105 3.625767 4.940184 0.000000 6.134118 2.981546 4.211185 2.173345 4.474804 3.303919 3.840876 2.883834 3.983293 1.107574 5.172317 7.392676 4.359144 5.138406 5.163079 5.206240 4.443716 3.544095 4.685362 2.824857 3.971907 2.525903 3.519810 4.630274 1.775420 0.000000 4.574882 3.591839 4.584156 2.181561 4.243555 2.762585 4.229041 4.171826 2.838227 1.103535 3.787948 5.778941 4.963351 5.533148 4.913198 4.770835 4.401326 3.969913 5.280258 4.209372 5.252944 4.002607 2.120658 3.670669 1.784557 1.784801 0.000000 2.176265 4.605253 4.775507 3.515708 3.576932 2.784400 4.698121 6.000945 2.188383 3.946995 1.120513 2.795919 5.558330 5.363059 4.134783 3.271661 4.004439 4.897778 5.695585 6.291721 6.799358 6.262372 2.545508 3.084694 4.165569 5.000449 3.560197 0.000000 2.099748 4.866090 4.442716 4.010744 2.945350 2.803058 5.208636 6.306780 2.186761 4.912696 1.107903 2.713018 5.099624 4.943646 3.081772 2.539438 4.476225 5.742435 6.049097 6.459594 6.976022 6.847853 3.093449 2.500321 5.370093 5.841922 4.656103 1.787115 0.000000 1.029154 6.363174 6.447250 4.961670 5.114822 4.099047 6.869229 7.520917 2.661449 5.041591 2.084370 2.090668 6.911304 7.248467 5.231162 5.150355 6.368683 7.007102 7.912927 7.477710 8.461252 7.761357 2.453823 2.905999 5.563506 5.848319 4.192376 2.559169 2.971612 0.000000 2.117290 7.344944 6.977597 6.359763 5.470064 5.220397 7.535442 8.782869 4.179402 6.963617 2.775415 1.106241 7.611004 7.415294 5.444409 4.969986 6.693425 7.932200 8.390960 8.920136 9.490003 9.232910 4.699844 4.277795 7.327526 7.926259 6.429606 3.194310 2.539981 2.985165 0.000000 2.188684 7.242281 7.256786 6.132324 5.888525 5.276781 7.240040 8.645932 4.244866 6.397165 2.800499 1.118639 7.999452 7.753048 6.158736 5.412477 6.418956 7.392322 8.185763 8.888797 9.437335 8.887904 4.432646 4.712145 6.562923 7.415916 5.764190 2.648458 3.106127 2.594490 1.792071 0.000000 2.120312 8.178254 8.032047 6.950814 6.551392 5.931188 8.461609 9.503756 4.610230 7.218844 3.426447 1.104671 8.591968 8.634080 6.543922 6.253711 7.727381 8.685773 9.427264 9.552235 10.343511 9.820820 4.737262 4.690273 7.603874 8.117648 6.452191 3.794927 3.719674 2.390128 1.782680 1.800201 0.000000 1.8614187 0.4055244 0.3804971 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= 159 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6156 LenP2D= 20710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.20D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.472913939944 -485.579544362862 -0.106630422918 -485.801899902311 -0.222355539449 -485.801162041061 0.000737861250 -485.805772659743 -0.004610618682 -485.806262120692 -0.000489460949 -485.806272911089 -0.000010790397 -485.806274658049 -0.000001746960 -485.806355297191 -0.000080639143 -485.806355578351 -0.000000281160 -485.806355571946 0.000000006406 -485.806355584676 -0.000000012730 -485.806355585612 -0.000000000936 -485.806355585768 -0.000000000156 -485.806355585779 -0.000000000010 -485.806355586 15 4.835591081122e+02 -2.603513873041e+03 8.960402298850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32819296e-02 -4.49540761e-01 -2.28386614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002889230 0.000037623 -0.017494363 0.000886988 0.003787613 0.000064045 -0.001832009 0.002220879 -0.001008834 -0.010840779 0.003151916 -0.004414121 0.001871538 0.005144251 0.000303576 0.000964177 0.011617013 0.006600318 -0.000573975 -0.002219761 -0.002703824 -0.001777812 -0.002789606 0.001953565 0.004215605 -0.001384999 0.005919578 0.003351075 -0.009066015 0.001296516 0.011128134 0.006745798 0.009014630 0.004056548 0.009541655 0.010899772 -0.002382601 -0.000383307 0.002309372 -0.000632075 -0.000048866 -0.003394673 0.001946214 0.001738562 0.002622848 0.002515050 0.002968961 -0.000941950 0.005163335 0.002564721 -0.003660004 -0.001841427 -0.007672032 -0.001337013 -0.006729590 0.003823041 -0.001659660 0.001767678 0.002095127 0.006159176 -0.006508685 0.003909851 -0.002563754 -0.001802671 -0.007751780 -0.000877584 0.002343698 -0.002286043 -0.002177297 0.000864421 -0.000881434 -0.004309365 -0.001604113 -0.003094335 -0.003864387 -0.003403218 -0.004137456 0.002726440 0.004037542 -0.001118464 0.001132525 -0.000674864 -0.003949191 -0.001356843 0.000637668 -0.002464967 0.002103030 -0.000811363 -0.002892724 0.005672085 -0.000969179 0.001286097 -0.000959887 -0.002882771 -0.007634858 -0.005772232 0.002406690 -0.000857271 -0.000281684 0.017494363 0.004547079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -485.812532320286 -485.812589324582 -0.000057004297 -485.812589043111 0.000000281471 -485.812701378178 -0.000112335067 -485.812701475401 -0.000000097223 -485.812701474660 0.000000000741 -485.812701543142 -0.000000068482 -485.812701547530 -0.000000004388 -485.812701547589 -0.000000000060 -485.812701547587 0.000000000002 -485.812701548 10 4.831157292992e+02 -2.587746874237e+03 8.884133324150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430790. IVT= 99292 IEndB= 99292 NGot= 402653184 MDV= 315387687 LenX= 315387687 LenY= 315361002 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.972626 -9.911272 -9.905423 -9.903459 -9.887746 -9.887635 -9.887176 -9.884134 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15936 0.83105 0.83457 0.74406 0.90005 1.07823 1.06424 0.09331 0.27263 0.31152 1.17441 0.81398 0.72647 0.50836 0.86280 0.84927 0.84844 -0.01434 -0.00320 -0.03016 1.17433 0.81415 0.72308 0.65665 0.85892 0.86767 0.92069 0.11430 0.13886 0.24061 1.17445 0.81384 0.74575 0.47102 0.88860 0.88629 0.77969 -0.04586 -0.06783 0.18928 1.17428 0.81418 0.72320 0.65208 0.86461 0.88983 0.91364 0.13062 0.16749 0.24369 1.17443 0.81394 0.74793 0.41917 0.89488 0.88190 0.78508 -0.12621 -0.08139 0.16653 1.17428 0.81425 0.72535 0.70280 0.91749 0.91446 0.86329 0.24560 0.24265 0.14454 1.17427 0.81426 0.72453 0.71676 0.88263 0.91345 0.90513 0.18168 0.22842 0.22949 1.17425 0.81414 0.72057 0.68658 0.87128 0.92441 0.88421 0.12285 0.21035 0.15597 1.17418 0.81428 0.72106 0.72964 0.92900 0.88634 0.91794 0.25471 0.18428 0.23788 1.17437 0.81425 0.73327 0.61615 0.79426 0.93503 0.88522 0.02542 0.26210 0.13664 1.17429 0.81443 0.73331 0.67913 0.86530 0.93804 0.87039 0.15210 0.23788 0.16218 0.51508 0.26820 0.51527 0.27750 0.51354 0.26697 0.51277 0.27276 0.51183 0.26060 0.51186 0.28149 0.51118 0.27762 0.51106 0.26877 0.51089 0.27525 0.51209 0.27565 0.51478 0.29335 0.50915 0.26366 0.50894 0.26433 0.50914 0.25492 0.51194 0.26617 0.51222 0.29333 0.51728 0.26395 0.50687 0.24224 0.51311 0.26152 0.51080 0.30033 0.51306 0.26609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.289013 0.263977 -0.509269 0.164774 -0.573608 0.323768 -0.744724 -0.770628 -0.564617 -0.849333 -0.376699 -0.627049 0.216723 0.207227 0.219480 0.214466 0.227572 0.206650 0.211202 0.220162 0.213856 0.212261 0.191871 0.227198 0.226723 0.235937 0.221881 0.194441 0.218773 0.250896 0.225373 0.188870 0.220858 0.00000 -2.36269002e-02 -3.50434873e-01 -2.94094941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0601 -0.8907 -0.7475 1.1644 -75.5657 -74.2789 -78.1669 -3.5158 -2.5180 -1.6769 0.4381 1.7249 -2.1631 -3.5158 -2.5180 -1.6769 11.4507 7.8652 10.7824 2.5173 -11.3307 -10.3429 -2.1716 4.2476 3.8351 -5.9564 -3233.6492 -616.7823 -407.1845 -115.6670 -21.3443 -31.9117 26.5552 10.4755 25.7729 -637.4726 -637.2067 -161.2940 -21.2600 10.1550 -17.8340 0 -485.8127015 7.629E-9 2.656E-5 0.3257488,1.2824277,-1.6081764,-2.6139199,-1.8720894,-1.2467241 C01[X(C11H21N1)] -0.0236269 -0.3504349 -0.2940949 @ -0.000016413 0.000001854 0.000011011 0.000060147 0.000059369 0.000149925 -0.000002545 -0.000073693 -0.000020630 -0.000024833 0.000047149 -0.000063325 -0.000013894 -0.000010519 -0.000000754 0.000010455 -0.000009417 0.000018387 -0.000017300 -0.000016837 -0.000126683 -0.000037827 -0.000011094 -0.000026189 -0.000029751 0.000001880 0.000020327 0.000009298 -0.000034114 -0.000006622 0.000012486 -0.000011499 -0.000024732 -0.000011168 0.000001784 0.000007050 -0.000013666 0.000014648 0.000010996 0.000002594 0.000008579 0.000010120 0.000007491 -0.000001512 0.000007993 0.000012153 0.000007404 -0.000001098 0.000003611 0.000010258 0.000011177 0.000007765 0.000005491 0.000011980 0.000007298 0.000007802 0.000008566 -0.000004053 -0.000001470 -0.000000064 0.000009274 0.000007599 -0.000004232 0.000007431 0.000002751 -0.000009025 -0.000005633 -0.000008448 -0.000009346 0.000013242 -0.000002574 -0.000002515 -0.000005359 0.000003250 -0.000003188 -0.000002991 0.000004361 -0.000004807 -0.000005753 0.000001977 -0.000006033 0.000007585 0.000008999 0.000009932 0.000015161 -0.000005132 0.000012282 0.000000593 0.000002964 -0.000005301 -0.000003145 -0.000000294 0.000012173 0.000008792 -0.000001140 0.000002241 -0.000001046 -0.000010374 0.000010383 146.12439999999998 AuxInfo=1/0/N:10,7,8,12,5,9,3,11,4,6,2,1/E:(2,3)/CRV:9.3,10.3/rA:33NCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s6;s4;s1s9;s1;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000216691 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:10,7,8,12,5,9,3,11,4,6,2,1/E:(2,3)/CRV:9.3,10.3/rA:33NCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s6;s4;s1s9;s1;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5948.inp" -scrdir="/scratch/" chk=000216691-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 000216691 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000326 0.000069 0.089196 0.030152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.925991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.4051160068 162 372 162 47 47 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,7,8,12,5,9,3,11,4,6,2,1/E:(2,3)/CRV:9.3,10.3/rA:33NCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s6;s4;s1s9;s1;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.151670 0.000000 6.035929 1.567056 0.000000 4.891670 1.545692 2.418504 0.000000 4.596455 2.487276 1.554184 2.390268 0.000000 3.845191 2.411533 2.418582 1.367368 1.529009 0.000000 6.605032 1.557767 2.572134 2.539273 3.320863 3.342497 0.000000 7.430280 1.548764 2.575386 2.583199 3.791266 3.646467 2.535638 0.000000 2.489959 3.890335 3.857476 2.591280 2.641731 1.511956 4.701889 5.038028 0.000000 5.260688 2.655680 3.859327 1.509621 3.864476 2.582061 3.309978 3.126435 3.224021 0.000000 1.477036 4.762682 4.657330 3.622315 3.260987 2.555353 5.162671 6.120964 1.550385 4.228624 0.000000 1.474241 7.211238 7.057093 6.060821 5.590972 5.035567 7.428177 8.588647 3.840022 6.439849 2.483501 0.000000 6.552938 2.191370 1.106739 2.933437 2.184856 2.937589 3.463787 2.591360 4.258949 4.255646 5.282895 7.683875 0.000000 6.739850 2.232631 1.105554 3.355908 2.233592 3.356629 2.654474 3.114412 4.756378 4.758002 5.325972 7.613140 1.786199 0.000000 4.653390 3.411427 2.228268 3.246817 1.107539 2.203343 4.383702 4.510906 2.877326 4.657718 3.534982 5.670950 2.399028 2.821643 0.000000 4.486005 3.051923 2.217869 3.035453 1.110726 2.185486 3.381874 4.505237 3.040101 4.437998 3.109005 5.221613 3.066532 2.448020 1.774890 0.000000 5.995084 2.208643 2.770667 2.787377 3.057091 3.195208 1.105547 3.506752 4.398489 3.684086 4.543131 6.659680 3.830768 2.750063 4.141920 2.774248 0.000000 6.879331 2.214912 3.541211 2.810746 4.183304 3.849876 1.106523 2.826586 5.061214 3.044535 5.512286 7.689962 4.343431 3.741159 5.263183 4.267812 1.788558 0.000000 7.591354 2.205667 2.884376 3.508130 3.933017 4.256708 1.106732 2.752243 5.678642 4.306551 6.127631 8.372044 3.666990 2.580925 4.910335 3.945280 1.792950 1.786698 0.000000 7.438922 2.202649 2.837385 2.807609 3.916743 3.702865 3.510293 1.106042 4.962065 3.300873 6.237401 8.706745 2.447316 3.564224 4.411407 4.822721 4.374332 3.825561 3.793524 0.000000 8.287775 2.195262 2.820440 3.534534 4.276539 4.463925 2.809239 1.106844 5.924435 4.195292 6.924878 9.389018 2.763086 2.987801 4.944409 4.891876 3.801807 3.232316 2.569589 1.789669 0.000000 7.785624 2.211423 3.548460 2.917620 4.615721 4.192681 2.766922 1.106467 5.470053 2.922845 6.521038 8.929157 3.671122 4.067112 5.417463 5.258509 3.809400 2.605183 3.046124 1.791200 1.784757 0.000000 2.721036 4.254262 4.552878 2.755939 3.563767 2.167070 5.066366 5.207574 1.108602 2.828829 2.176451 4.114754 4.891626 5.522737 3.868976 4.027428 4.891733 5.205634 6.109160 5.078754 6.205524 5.444774 0.000000 2.673495 4.500146 4.166380 3.338176 2.892452 2.162936 5.499123 5.530218 1.108831 4.054021 2.155623 4.060900 4.337611 5.075015 2.690238 3.414855 5.236880 5.966116 6.394268 5.268357 6.367683 6.083451 1.778625 0.000000 5.772642 2.929010 4.327796 2.172781 4.450279 3.306287 3.045030 3.388955 3.991088 1.108499 4.703781 6.787524 4.884722 5.053635 5.378380 4.825235 3.425373 2.443105 4.023422 3.850972 4.345284 2.932105 3.625766 4.940185 0.000000 6.134118 2.981546 4.211185 2.173346 4.474804 3.303919 3.840877 2.883834 3.983292 1.107573 5.172317 7.392675 4.359144 5.138406 5.163079 5.206240 4.443715 3.544095 4.685362 2.824857 3.971907 2.525903 3.519809 4.630275 1.775419 0.000000 4.574882 3.591839 4.584156 2.181562 4.243556 2.762584 4.229042 4.171826 2.838227 1.103535 3.787948 5.778941 4.963350 5.533148 4.913198 4.770835 4.401326 3.969913 5.280258 4.209372 5.252943 4.002607 2.120658 3.670669 1.784558 1.784800 0.000000 2.176265 4.605253 4.775507 3.515708 3.576932 2.784399 4.698121 6.000945 2.188382 3.946995 1.120513 2.795919 5.558330 5.363058 4.134783 3.271661 4.004438 4.897777 5.695585 6.291721 6.799357 6.262371 2.545508 3.084694 4.165568 5.000448 3.560196 0.000000 2.099748 4.866090 4.442716 4.010743 2.945349 2.803057 5.208636 6.306780 2.186761 4.912695 1.107903 2.713018 5.099624 4.943645 3.081772 2.539438 4.476224 5.742435 6.049098 6.459594 6.976022 6.847853 3.093448 2.500321 5.370092 5.841921 4.656103 1.787115 0.000000 1.029154 6.363174 6.447249 4.961670 5.114822 4.099047 6.869229 7.520917 2.661449 5.041590 2.084370 2.090668 6.911303 7.248466 5.231162 5.150354 6.368682 7.007101 7.912927 7.477711 8.461252 7.761357 2.453823 2.905999 5.563505 5.848318 4.192375 2.559169 2.971611 0.000000 2.117290 7.344944 6.977597 6.359763 5.470064 5.220396 7.535442 8.782869 4.179402 6.963617 2.775415 1.106241 7.611005 7.415293 5.444409 4.969985 6.693424 7.932200 8.390960 8.920136 9.490002 9.232910 4.699844 4.277795 7.327526 7.926259 6.429606 3.194311 2.539981 2.985165 0.000000 2.188684 7.242282 7.256786 6.132324 5.888524 5.276781 7.240041 8.645932 4.244866 6.397165 2.800499 1.118638 7.999452 7.753047 6.158736 5.412477 6.418956 7.392322 8.185763 8.888798 9.437335 8.887904 4.432646 4.712145 6.562923 7.415916 5.764190 2.648458 3.106127 2.594490 1.792071 0.000000 2.120312 8.178255 8.032047 6.950815 6.551393 5.931187 8.461610 9.503756 4.610230 7.218844 3.426447 1.104672 8.591969 8.634080 6.543922 6.253711 7.727381 8.685773 9.427265 9.552236 10.343511 9.820821 4.737262 4.690273 7.603874 8.117648 6.452191 3.794927 3.719674 2.390129 1.782680 1.800201 0.000000 C11H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:10,7,8,12,5,9,3,11,4,6,2,1/E:(2,3)/CRV:9.3,10.3/rA:33NCCC3CC3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s2;s6;s4;s1s9;s1;s3;s3;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8614187 0.4055244 0.3804971 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= 6555 NPrTT= 32193 LenC2= 6156 LenP2D= 20710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.20D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -485.494345606415 -485.594878967285 -0.100533360870 -485.808090946694 -0.213211979409 -485.807370139130 0.000720807564 -485.811979173618 -0.004609034487 -485.812567168229 -0.000587994612 -485.812578963142 -0.000011794913 -485.812580424295 -0.000001461153 -485.812669589638 -0.000089165342 -485.812669766329 -0.000000176691 -485.812669756288 0.000000010041 -485.812669772266 -0.000000015978 -485.812669773601 -0.000000001336 -485.812669773680 -0.000000000078 -485.812669773665 0.000000000015 -485.812669774 15 4.831157965875e+02 -2.587746729637e+03 8.884131472689e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431066. IVT= 99568 IEndB= 99568 NGot= 402653184 MDV= 315387411 LenX= 315387411 LenY= 315360726 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341042. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.41D-15 1.00D-09 XBig12= 1.54D+02 7.47D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.41D-15 1.00D-09 XBig12= 3.88D+01 2.53D+00. 99 vectors produced by pass 2 Test12= 5.41D-15 1.00D-09 XBig12= 5.12D-02 2.49D-02. 99 vectors produced by pass 3 Test12= 5.41D-15 1.00D-09 XBig12= 7.60D-06 3.00D-04. 39 vectors produced by pass 4 Test12= 5.41D-15 1.00D-09 XBig12= 3.13D-10 1.37D-06. 3 vectors produced by pass 5 Test12= 5.41D-15 1.00D-09 XBig12= 8.03D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.676 -6.605 118.875 -4.093 1.197 102.427 221.464 -22.569 201.738 -14.296 5.604 170.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1473.300S 2017-11-22T03:00:19.000+01:00 -13.97262 -9.91126 -9.90542 -9.90346 -9.88775 -9.88765 -9.88719 -9.88413 -9.88310 -9.88062 -9.87529 -9.87453 -0.81103 -0.76756 -0.69822 -0.66693 -0.65589 -0.60723 -0.60205 -0.57521 -0.55657 -0.53972 -0.47764 -0.43344 -0.42627 -0.40932 -0.40544 -0.39361 -0.38051 -0.37294 -0.36636 -0.35920 -0.35104 -0.33984 -0.33887 -0.32420 -0.31882 -0.31325 -0.30614 -0.29916 -0.29545 -0.27768 -0.27164 -0.26799 -0.25915 -0.18295 -0.15885 0.00317 0.06908 0.07663 0.09374 0.09646 0.10658 0.11565 0.12106 0.12505 0.12910 0.13546 0.14401 0.14815 0.15457 0.15612 0.16687 0.16926 0.17074 0.17751 0.18069 0.18435 0.18708 0.19216 0.19460 0.20365 0.21461 0.21902 0.22559 0.22868 0.23942 0.24340 0.25650 0.26402 0.27045 0.27656 0.28200 0.28904 0.29807 0.31338 0.33328 0.34301 0.34656 0.35598 0.36112 0.37044 0.37713 0.38930 0.40029 0.41195 0.41974 0.42399 0.42978 0.43501 0.45974 0.47108 0.49470 0.51575 0.53619 0.54259 0.56844 0.57179 0.58862 0.60385 0.61403 0.64030 0.67169 0.69598 0.74951 0.77585 0.81274 0.83377 0.86463 0.90579 0.92919 0.93583 0.95811 0.96829 0.98499 0.99028 1.00546 1.02737 1.05273 1.05713 1.07485 1.08609 1.09723 1.10394 1.12249 1.14127 1.15237 1.17171 1.19059 1.19674 1.20222 1.21831 1.23296 1.26624 1.28890 1.31530 1.33528 1.37222 1.46272 1.50895 22.41651 22.53963 22.57533 22.61001 22.61205 22.64194 22.65078 22.68261 22.69941 22.71482 22.80889 31.50648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.289029 0.264095 -0.509343 0.164669 -0.573538 0.323687 -0.744814 -0.770562 -0.564519 -0.849397 -0.376617 -0.626997 0.216734 0.207222 0.219473 0.214468 0.227574 0.206665 0.211235 0.220151 0.213836 0.212251 0.191855 0.227188 0.226745 0.235951 0.221904 0.194420 0.218761 0.250892 0.225351 0.188848 0.220844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.038137 0.264095 -0.085388 0.164669 -0.139598 0.323687 -0.099340 -0.124324 -0.145477 -0.164797 0.036565 0.008046 0.00000 -2.95362963e-02 2.75250868e-01 3.65100111e-01 1.54675778e+02 -6.60519435e+00 1.18875115e+02 -4.09329922e+00 1.19695432e+00 1.02427334e+02 -18.7073 -7.6564 -0.0004 -0.0003 0.0001 4.3319 23.4950 55.4882 67.2719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7658 55.3683 67.2333 102.9242 107.6200 162.0469 167.0848 209.5816 223.4215 232.3337 254.0103 254.7963 278.4385 289.6875 326.7979 334.9739 378.8680 441.7254 483.1026 551.2066 568.6353 638.0842 647.4649 680.6303 760.9448 788.3572 863.5088 883.9842 920.0856 942.0295 955.9521 969.5750 986.8096 1008.0199 1010.9930 1026.9681 1040.2719 1074.5685 1097.7120 1112.3792 1119.1175 1126.0317 1161.1372 1190.8234 1201.4195 1213.7266 1219.1346 1251.1005 1272.3053 1274.3696 1288.2519 1302.5357 1327.4520 1357.8378 1368.9528 1386.8291 1395.7699 1434.6954 1447.9406 1456.5196 1461.4512 1461.6938 1464.4421 1464.8735 1471.4685 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