Gaussian 09 GINC-KIMIK2080 CBGUSER 000097759 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23195.inp" -scrdir="/scratch/" chk=000097759.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 000097759 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 16 16 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 15.9949146 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 5 9 9 4 5 13 14 6 15 16 7 17 8 18 19 20 21 22 23 24 25 10 11 12 26 27 28 29 30 1.4281 1.3624 1.2229 1.529 1.5323 1.0967 1.0979 1.5295 1.0966 1.0965 1.5228 1.0978 1.5204 1.0962 1.0962 1.0951 1.0938 1.0959 1.0946 1.0946 1.0946 1.4895 1.4981 1.341 1.0951 1.095 1.0953 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 7 4 4 4 8 8 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 2 9 9 11 10 10 10 26 26 27 10 10 29 1 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 10 10 10 11 11 11 11 11 11 12 12 12 9 5 13 14 13 14 14 6 15 16 15 16 16 3 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 10 10 11 12 12 26 27 28 27 28 28 29 30 30 115.8303 113.5022 109.6446 108.2551 109.3635 108.7572 107.1125 111.2218 109.5363 110.0393 109.7373 109.091 107.1245 108.3571 108.3865 108.7929 113.7509 108.0505 109.4027 111.4956 109.8987 109.8402 109.0493 109.2206 107.2346 110.5693 112.7564 110.9087 107.103 108.2939 107.002 110.9908 111.011 110.2565 108.3147 108.0807 108.0811 125.7399 109.7074 124.5526 120.3169 117.3192 122.3639 110.5348 110.5573 111.9394 108.7094 107.4768 107.4881 120.8272 122.6728 116.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 3 3 3 17 17 17 4 4 4 18 18 18 19 19 19 1 1 2 2 9 9 9 12 12 12 9 9 11 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 5 5 5 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 3 7 17 2 10 6 15 16 6 15 16 6 15 16 1 7 17 1 7 17 1 7 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 26 27 28 26 27 28 29 30 29 30 178.352 -57.7663 61.1088 -30.0036 150.0593 178.5758 -59.9449 57.571 -58.8002 62.6792 -179.8049 57.7342 179.2136 -63.2706 -57.3765 -177.9806 60.3421 179.8443 59.2403 -62.4371 63.182 -57.422 -179.0994 -178.7247 -57.6869 60.0612 59.9134 -179.0488 -61.3008 -57.1652 63.8726 -178.3793 -172.481 67.6485 -52.3311 -51.8935 -171.764 68.2564 69.0299 -50.8406 -170.8202 -60.1516 60.3731 -179.8825 178.3163 -61.1591 58.5854 61.4227 -178.0527 -58.3082 -0.059 179.9495 -179.997 0.0115 -60.2102 60.2077 -179.9865 119.7809 -119.8012 0.0046 179.9919 -0.0003 0.0005 -179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5475 LenP2D= 18271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.72D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00338 0.00377 0.00403 0.00492 0.00791 0.00806 0.00906 0.01433 0.02252 0.02867 0.02971 0.03443 0.03525 0.03562 0.03894 0.04821 0.04843 0.04885 0.05281 0.05542 0.05618 0.05625 0.05728 0.06331 0.07217 0.07276 0.08154 0.08381 0.08422 0.08613 0.12242 0.12258 0.12427 0.15251 0.15734 0.15970 0.16000 0.16000 0.16000 0.16002 0.16010 0.16041 0.16067 0.16382 0.18203 0.19512 0.21612 0.21938 0.22126 0.24497 0.24759 0.25056 0.26679 0.27776 0.29469 0.29648 0.29866 0.30825 0.31334 0.32777 0.33829 0.33980 0.34026 0.34058 0.34091 0.34105 0.34120 0.34190 0.34225 0.34235 0.34268 0.34285 0.34292 0.34437 0.34471 0.34993 0.35411 0.35452 0.36650 0.39290 0.53097 0.60717 0.90248 RFO step: Lambda=-2.67469186D-08. 1 2 3 0.00113386 0.00000113 0.00000000 0.00000095 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 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 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 2.85192 2.64164 2.37721 2.91842 2.90070 2.09622 2.09458 2.92024 2.09795 2.09320 2.90037 2.09214 2.91766 2.09628 2.09682 2.08912 2.08404 2.08755 2.09085 2.09074 2.08914 2.84138 2.86234 2.57300 2.08767 2.08793 2.08478 2.06994 2.07018 2.04225 1.98804 1.91280 1.91822 1.87912 1.89830 1.86290 1.96936 1.91028 1.90355 1.90687 1.91150 1.85902 1.84459 1.89302 1.86477 1.99192 1.94176 1.92126 1.96891 1.90472 1.90863 1.91199 1.91154 1.85453 1.91905 1.93347 1.93148 1.88587 1.89045 1.90239 1.93700 1.93652 1.94684 1.87743 1.88147 1.88179 2.14828 1.93700 2.19790 2.07608 2.04445 2.16266 1.93751 1.93734 1.93291 1.85652 1.89885 1.89853 2.12006 2.10149 2.06163 2.67788 -1.46241 0.60820 -0.01724 3.12821 3.13562 -1.02029 1.00723 -1.04142 1.08585 3.11337 1.00062 3.12790 -1.12776 -1.13877 3.06587 0.87893 3.01953 0.94098 -1.24596 1.00714 -1.07141 3.02484 3.13684 -1.01680 1.00507 1.00764 3.13719 -1.12413 -1.02244 1.10711 3.12898 -3.13419 1.06567 -1.04644 -1.08328 3.11659 1.00447 1.11445 -0.96887 -3.08098 -1.04783 1.03856 3.13700 3.10991 -1.08688 1.01156 1.08230 -3.11449 -1.01605 -0.00701 3.13547 3.13858 -0.00213 -1.02956 1.03150 -3.14088 2.11109 -2.11104 -0.00023 -3.14121 0.00002 0.00131 -3.14064 -0.00008 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00006 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00009 0.00003 0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00003 0.00003 0.00005 -0.00005 0.00000 -0.00007 -0.00013 0.00003 0.00028 0.00018 -0.00123 -0.00124 -0.00124 -0.00122 -0.00122 -0.00123 -0.00113 -0.00114 -0.00114 -0.00043 -0.00064 -0.00041 -0.00046 -0.00066 -0.00043 -0.00048 -0.00068 -0.00045 -0.00097 -0.00096 -0.00099 -0.00093 -0.00091 -0.00095 -0.00093 -0.00091 -0.00095 -0.00027 -0.00027 -0.00037 -0.00024 -0.00024 -0.00034 -0.00051 -0.00051 -0.00061 -0.00034 -0.00037 -0.00036 -0.00036 -0.00039 -0.00038 -0.00033 -0.00036 -0.00035 -0.00006 0.00003 -0.00015 -0.00007 0.00005 -0.00001 0.00000 -0.00004 -0.00010 -0.00009 -0.00016 0.00017 -0.00007 0.00026 2.85154 2.64169 2.37723 2.91841 2.90080 2.09620 2.09458 2.92022 2.09795 2.09321 2.90040 2.09216 2.91766 2.09627 2.09682 2.08911 2.08400 2.08753 2.09084 2.09074 2.08912 2.84135 2.86234 2.57303 2.08766 2.08793 2.08475 2.06993 2.07017 2.04227 1.98798 1.91284 1.91826 1.87914 1.89823 1.86293 1.96939 1.91023 1.90358 1.90688 1.91147 1.85903 1.84454 1.89328 1.86486 1.99177 1.94166 1.92124 1.96890 1.90473 1.90864 1.91200 1.91155 1.85449 1.91887 1.93353 1.93151 1.88593 1.89045 1.90241 1.93698 1.93652 1.94687 1.87743 1.88148 1.88179 2.14819 1.93703 2.19796 2.07608 2.04441 2.16270 1.93752 1.93730 1.93292 1.85649 1.89888 1.89856 2.12012 2.10143 2.06164 2.67780 -1.46255 0.60822 -0.01696 3.12840 3.13438 -1.02153 1.00599 -1.04264 1.08463 3.11215 0.99949 3.12677 -1.12890 -1.13920 3.06523 0.87853 3.01907 0.94031 -1.24639 1.00666 -1.07209 3.02439 3.13587 -1.01775 1.00409 1.00671 3.13627 -1.12507 -1.02337 1.10619 3.12803 -3.13446 1.06540 -1.04681 -1.08352 3.11635 1.00414 1.11394 -0.96937 -3.08159 -1.04817 1.03819 3.13664 3.10955 -1.08727 1.01118 1.08197 -3.11485 -1.01640 -0.00706 3.13550 3.13843 -0.00220 -1.02950 1.03149 -3.14088 2.11105 -2.11114 -0.00032 -3.14137 0.00019 0.00124 -3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000009 0.005534 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.581494e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 5 9 9 4 5 13 14 6 15 16 7 17 8 18 19 20 21 22 23 24 25 10 11 12 26 27 28 29 30 1.5092 1.3979 1.258 1.5444 1.535 1.1093 1.1084 1.5453 1.1102 1.1077 1.5348 1.1071 1.544 1.1093 1.1096 1.1055 1.1028 1.1047 1.1064 1.1064 1.1055 1.5036 1.5147 1.3616 1.1047 1.1049 1.1032 1.0954 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 7 4 4 4 8 8 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 2 9 9 11 10 10 10 26 26 27 10 10 29 1 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 10 10 10 11 11 11 11 11 11 12 12 12 9 5 13 14 13 14 14 6 15 16 15 16 16 3 7 17 7 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 10 10 11 12 12 26 27 28 27 28 28 29 30 30 117.0121 113.9061 109.5954 109.906 107.6655 108.7644 106.7362 112.8358 109.4512 109.0655 109.2555 109.5209 106.5143 105.687 108.4623 106.8436 114.1284 111.2549 110.08 112.8101 109.1322 109.3565 109.5491 109.5232 106.2569 109.9537 110.7795 110.6654 108.0523 108.3151 108.9988 110.9821 110.9547 111.5459 107.569 107.8 107.8187 123.0873 110.9821 125.9302 118.9506 117.1384 123.911 111.0112 111.0011 110.7476 106.3708 108.7964 108.778 121.4707 120.4063 118.1229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 1 3 3 3 17 17 17 4 4 4 18 18 18 19 19 19 1 1 2 2 9 9 9 12 12 12 9 9 11 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 3 7 17 2 10 6 15 16 6 15 16 6 15 16 1 7 17 1 7 17 1 7 17 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 26 27 28 26 27 28 29 30 29 153.431 -83.7901 34.8471 -0.9876 179.2334 179.6576 -58.4584 57.7099 -59.6691 62.2148 178.3832 57.3316 179.2156 -64.6161 -65.2468 175.6612 50.3592 173.0061 53.914 -71.388 57.7047 -61.3874 173.3106 179.7278 -58.2583 57.5865 57.7336 179.7475 -64.4077 -58.5815 63.4325 179.2773 -179.5761 61.0586 -59.9566 -62.0674 178.5673 57.5521 63.8534 -55.5119 -176.5271 -60.0362 59.5052 179.737 178.1849 -62.2737 57.9581 62.0112 -178.4474 -58.2156 -0.4014 179.6491 179.8273 -0.1222 -58.9893 59.1007 -179.9593 120.9566 -120.9534 -0.0134 -179.9783 0.0013 0.0749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301799 0.000000 2.401157 4.248183 0.000000 2.910550 4.788664 1.529012 0.000000 1.428084 2.777096 1.532265 2.560137 0.000000 4.309029 6.300216 2.523908 1.529452 3.907510 0.000000 2.393779 3.046902 2.558560 3.925167 1.522783 5.081616 0.000000 5.249128 7.135897 3.877424 2.520932 5.080274 1.520420 6.402140 0.000000 1.362445 1.222934 3.668191 4.178123 2.364567 5.628984 2.821672 6.478243 0.000000 2.333121 2.404230 4.678904 5.106673 3.595442 6.427509 3.868725 7.189736 1.489478 0.000000 2.705145 3.732478 4.674761 4.988843 4.019893 6.064713 4.388128 6.777640 2.591429 1.498084 0.000000 3.563309 2.804598 5.931297 6.371018 4.715095 7.732428 4.796543 8.448879 2.418743 1.341025 2.488651 0.000000 3.348809 4.885963 1.096703 2.160582 2.159844 2.753707 2.798969 4.173226 4.500431 5.618071 5.702090 6.816825 0.000000 2.664378 4.741837 1.097873 2.143566 2.152912 2.724110 2.775985 4.131206 3.954934 4.673754 4.372097 5.970103 1.765406 0.000000 3.277600 4.711749 2.159153 1.096641 2.805686 2.162104 4.233375 2.763904 4.351811 5.459577 5.590626 6.623339 2.506533 3.053863 0.000000 2.568628 4.550685 2.165436 1.096476 2.795052 2.153712 4.208984 2.732095 3.775119 4.472808 4.220585 5.737290 3.069902 2.497683 1.764368 0.000000 2.062669 2.619848 2.143677 2.787163 1.097776 4.201067 2.152826 5.217881 2.644754 4.075582 4.746445 5.044704 2.482015 3.048365 2.584395 3.126879 0.000000 4.456331 6.632131 2.748719 2.163854 4.179470 1.096233 5.175927 2.145085 5.811986 6.418143 5.834137 7.754763 3.072908 2.490074 3.069492 2.511662 4.717301 0.000000 4.911194 6.755163 2.766693 2.163057 4.206129 1.096163 5.223947 2.147226 6.213299 7.150908 6.899275 8.441094 2.542384 3.074082 2.503529 3.062816 4.391327 1.765038 0.000000 3.347019 3.943596 2.759939 4.212071 2.165581 5.180724 1.095051 6.580415 3.865688 4.963122 5.440144 5.866480 2.553404 3.035047 4.451946 4.736551 2.554667 5.311111 5.091883 0.000000 2.748932 2.490517 3.514737 4.744359 2.191751 6.020707 1.093781 7.261071 2.625973 3.679502 4.521837 4.341188 3.766763 3.814233 4.903220 4.927995 2.471670 6.180685 6.186802 1.760676 0.000000 2.603652 3.582017 2.890890 4.280665 2.170465 5.294726 1.095875 6.650733 3.064277 3.717971 3.952585 4.678734 3.264615 2.673118 4.818001 4.429780 3.066720 5.160639 5.527320 1.775793 1.760193 0.000000 5.499634 7.127046 4.204649 2.781621 5.251259 2.168444 6.640082 1.094597 6.631246 7.479723 7.261194 8.676582 4.401202 4.701952 2.573629 3.087771 5.157157 3.064218 2.504410 6.781359 7.411957 7.050457 0.000000 5.096639 7.011644 4.192742 2.783692 5.230412 2.168718 6.602010 1.094627 6.256350 6.780274 6.253493 8.008515 4.728593 4.339952 3.131864 2.541498 5.439978 2.500474 3.065881 6.947738 7.407007 6.764760 1.774646 0.000000 6.226594 8.179659 4.677197 3.471722 5.999849 2.159186 7.233753 1.094554 7.493032 8.160919 7.645755 9.441111 4.840251 4.798488 3.764065 3.738614 6.186212 2.472603 2.473407 7.325704 8.151019 7.419535 1.771966 1.771995 0.000000 2.683538 4.048948 4.248165 4.802686 3.746246 5.759415 3.895362 6.655127 2.886706 2.143452 1.095085 3.201392 5.210314 3.745072 5.542151 4.189484 4.652785 5.395724 6.516342 4.873933 4.190013 3.247068 7.237259 6.242157 7.449108 0.000000 2.682880 4.049238 4.453995 4.437969 4.039079 5.434463 4.752941 5.961031 2.886989 2.143654 1.094980 3.201677 5.539284 4.207516 5.039916 3.523863 4.698798 5.241009 6.362949 5.759764 5.026297 4.441402 6.446006 5.336901 6.828236 1.779735 0.000000 3.791644 4.557062 5.742790 6.025245 5.100250 7.028738 5.358754 7.667292 3.516989 2.161017 1.095278 2.627748 6.766628 5.367302 6.642336 5.204527 5.818228 6.725592 7.898923 6.410377 5.412772 4.833052 8.187783 7.057427 8.495895 1.766145 1.766187 0.000000 4.445412 3.890184 6.782120 7.183702 5.661418 8.469708 5.702841 9.135952 3.427648 2.113983 2.719738 1.085594 7.707104 6.701757 7.512821 6.467108 6.070302 8.399288 9.237630 6.776341 5.287150 5.440214 9.430229 8.607809 10.094041 3.473239 3.473500 2.395658 0.000000 3.967347 2.520337 6.295601 6.773579 4.930032 8.216730 4.930589 8.944135 2.642283 2.132115 3.491596 1.084831 7.086417 6.483841 6.874187 6.238892 5.057811 8.352002 8.846772 5.936494 4.271437 4.999068 9.059044 8.575758 9.974265 4.133510 4.133884 3.711994 1.845626 0.000000 1.4952938 0.4154313 0.3668950 -9.89935 -9.89110 -9.88958 -9.88369 -9.88349 -9.88173 -9.87362 -1.02695 -0.94668 -0.75149 -0.73204 -0.70272 -0.64837 -0.62802 -0.61021 -0.57014 -0.52231 -0.51739 -0.49213 -0.44201 -0.43235 -0.41879 -0.40938 -0.39794 -0.38435 -0.37831 -0.36770 -0.36246 -0.35289 -0.34651 -0.34232 -0.33163 -0.32664 -0.31315 -0.30651 -0.29303 -0.28887 -0.27734 -0.27003 -0.24773 -0.23655 -0.22471 -0.07917 0.03416 0.08175 0.08678 0.09741 0.10411 0.11133 0.11870 0.12485 0.13804 0.14072 0.14234 0.15091 0.15505 0.15965 0.16589 0.18065 0.18309 0.18712 0.19165 0.19546 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0.19069 -0.02484 0.63484 1.48835 2.14878 -2.72608 -0.07562 -0.22710 0.15028 1.50435 -0.35705 0.09443 0.45153 -0.07108 0.01380 -0.06921 0.03411 -0.01100 0.10053 0.00613 0.00845 -0.01028 0.06909 0.04641 0.03292 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13227 0.85935 0.94136 0.89571 1.05508 1.14479 1.26982 0.19099 0.32896 0.44206 1.13246 0.85921 0.97271 0.84057 1.26623 1.10413 1.03410 0.41579 0.30441 0.29118 1.17425 0.81413 0.72576 0.62052 0.86768 0.90883 0.90490 0.08422 0.15990 0.16076 1.17425 0.81423 0.72580 0.59854 0.88021 0.90507 0.89313 0.06705 0.15037 0.14526 1.17438 0.81405 0.74666 0.51655 0.86140 0.74995 0.96164 0.02323 -0.00320 0.12395 1.17426 0.81426 0.72609 0.58905 0.87614 0.90005 0.89919 0.09565 0.13154 0.15435 1.17418 0.81426 0.72468 0.69525 0.92763 0.90842 0.90607 0.21988 0.20610 0.18332 1.17422 0.81433 0.72652 0.67061 0.91427 0.90086 0.90823 0.20943 0.18482 0.19857 1.17451 0.81385 0.80539 0.22433 0.82243 0.86085 0.80877 0.11682 0.08630 0.12622 1.17442 0.81401 0.76528 0.34231 0.92544 0.83606 0.82643 -0.05557 0.00197 0.02337 1.17417 0.81428 0.72670 0.71173 0.93755 0.90472 0.90535 0.21583 0.18864 0.18726 1.17443 0.81413 0.75774 0.63045 0.93492 0.86235 0.82458 0.13041 0.27049 0.25870 0.51658 0.28452 0.51627 0.28431 0.51862 0.28900 0.51638 0.26518 0.51918 0.25490 0.51944 0.27958 0.51968 0.28341 0.51289 0.26117 0.51247 0.22301 0.51180 0.26833 0.51554 0.27131 0.51545 0.27159 0.51618 0.26634 0.51100 0.25693 0.51072 0.24724 0.51386 0.26797 0.51842 0.25469 0.51274 0.22882 -1.0546 -0.5650 2.0505 2.3741 -72.1881 -72.5067 -77.2155 -6.4085 4.1111 1.0460 1.7820 1.4634 -3.2454 -6.4085 4.1111 1.0460 46.9326 6.7404 -4.3931 9.5204 -10.5993 4.5714 2.7326 -1.4979 3.2025 3.1842 -3125.2369 -782.3905 -329.3934 -88.3840 -32.9651 -33.8702 -6.7514 -9.3225 -4.6151 -665.8555 -611.3474 -197.1814 -14.6814 5.1477 -13.8597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335934 0.000000 2.426207 4.186221 0.000000 2.997614 4.590161 1.544360 0.000000 1.509169 2.785347 1.534987 2.581187 0.000000 4.386668 6.130479 2.573997 1.545324 3.955521 0.000000 2.469875 3.302343 2.576421 3.958979 1.534811 5.149471 0.000000 5.382808 6.909758 3.953227 2.573279 5.154382 1.543957 6.493463 0.000000 1.397897 1.257965 3.684582 4.054317 2.479524 5.529443 3.193065 6.329893 0.000000 2.391687 2.462334 4.764831 4.938693 3.798288 6.276117 4.463565 6.908438 1.503593 0.000000 2.737428 3.787452 4.805368 4.906968 4.240313 5.988377 4.941407 6.596476 2.599982 1.514686 0.000000 3.636808 2.869337 6.006856 6.115902 4.917502 7.489011 5.482639 8.003619 2.445881 1.361571 2.539555 0.000000 3.387282 4.854946 1.109272 2.182797 2.149437 2.819228 2.753215 4.252984 4.560140 5.760344 5.882329 6.958123 0.000000 2.621297 4.737553 1.108406 2.186151 2.163180 2.805347 2.828523 4.248586 4.011062 4.858343 4.593276 6.183934 1.779654 0.000000 3.416123 4.453734 2.181616 1.110187 2.821335 2.179928 4.231505 2.798476 4.198006 5.218781 5.461251 6.246801 2.528667 3.100718 0.000000 2.626665 4.287640 2.174754 1.107676 2.808474 2.181494 4.264457 2.808318 3.556624 4.167094 4.013539 5.334820 3.092825 2.541931 1.777237 0.000000 2.114608 2.423364 2.194085 2.786385 1.107113 4.247266 2.179021 5.252919 2.565802 4.014840 4.744123 4.935892 2.579142 3.094249 2.573886 3.060841 0.000000 4.486958 6.509949 2.801069 2.177672 4.235097 1.109304 5.280226 2.181871 5.740349 6.332067 5.802222 7.616133 3.150208 2.575241 3.093438 2.530526 4.770967 0.000000 4.987790 6.620727 2.799420 2.180792 4.238973 1.109589 5.245483 2.181748 6.157972 7.069168 6.883176 8.282229 2.588213 3.118169 2.537973 3.095915 4.472587 1.775076 0.000000 3.437459 4.081801 2.850933 4.258400 2.176208 5.298145 1.105514 6.684034 4.162457 5.509619 6.011595 6.492232 2.574872 3.229430 4.403590 4.803875 2.542217 5.515281 5.160966 0.000000 2.731843 2.796452 3.526205 4.761495 2.184689 6.076142 1.102825 7.332695 2.955982 4.207859 4.942589 5.015082 3.773786 3.820826 4.910870 4.925218 2.499724 6.250155 6.232110 1.787177 0.000000 2.721840 4.014511 2.826743 4.291673 2.184647 5.304633 1.104686 6.722433 3.620641 4.631625 4.812597 5.739616 3.076378 2.629272 4.805354 4.521399 3.099535 5.202404 5.440823 1.791655 1.797156 0.000000 5.668885 6.866044 4.276820 2.841493 5.318803 2.198040 6.699922 1.106431 6.468038 7.155175 7.057965 8.148776 4.468379 4.812846 2.613261 3.174919 5.185970 3.108218 2.547035 6.810892 7.470095 7.095458 0.000000 5.228290 6.755300 4.276404 2.836896 5.313435 2.197650 6.725492 1.106374 6.066161 6.420167 5.999064 7.463122 4.816752 4.477286 3.155708 2.619931 5.444199 2.548561 3.107984 7.083196 7.483056 6.911827 1.785292 0.000000 6.359252 7.982958 4.772350 3.537453 6.091464 2.204470 7.346156 1.105526 7.371391 7.913606 7.489439 9.034317 4.945834 4.933503 3.816837 3.822926 6.252578 2.529285 2.530646 7.470950 8.246559 7.493312 1.787239 1.787405 0.000000 2.694246 4.094511 4.606683 5.000351 4.087086 6.010247 4.518154 6.824465 2.891160 2.171336 1.104749 3.266562 5.629809 4.192639 5.690191 4.253084 4.801904 5.684114 6.823329 5.596029 4.579871 4.167191 7.382313 6.335425 7.656614 0.000000 2.689662 4.096342 4.345261 4.168775 4.091899 5.118471 5.059683 5.599999 2.891847 2.171315 1.104887 3.266536 5.453466 4.147951 4.774976 3.178923 4.583485 4.932707 6.085932 6.054179 5.263570 4.971774 6.102566 4.942881 6.468788 1.768988 0.000000 3.831739 4.617450 5.886407 5.899250 5.338186 6.902327 5.996303 7.380514 3.527686 2.166863 1.103219 2.666942 6.970862 5.633359 6.442459 4.940088 5.802783 6.669353 7.847751 7.079090 5.925068 5.826080 7.859553 6.672978 8.235258 1.795260 1.795167 0.000000 4.536232 3.964673 6.897630 6.932054 5.902320 8.221133 6.461695 8.644458 3.467554 2.147305 2.797159 1.095364 7.893849 6.978285 7.123620 6.059497 5.982674 8.271853 9.082359 7.500800 6.010945 6.615394 8.842082 7.998691 9.638887 3.569646 3.569049 2.464953 0.000000 3.999113 2.534577 6.288345 6.435519 5.047500 7.892880 5.533754 8.414783 2.631430 2.136315 3.531536 1.095490 7.140758 6.618234 6.397400 5.770199 4.859897 8.143996 8.601815 6.453281 4.919093 5.959704 8.431658 7.957578 9.484547 4.181679 4.182003 3.758701 1.879138 0.000000 1.1947641 0.4421707 0.3674061 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5471 LenP2D= 18168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.70D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.212257270822 -541.254122724246 -0.041865453424 -541.450510332434 -0.196387608187 -540.634608889012 0.815901443422 -541.487468789233 -0.852859900222 -541.573769144199 -0.086300354965 -541.574803213499 -0.001034069301 -541.574929200342 -0.000125986842 -541.574958794960 -0.000029594618 -541.574961758810 -0.000002963850 -541.574955147202 0.000006611609 -541.574955284382 -0.000000137181 -541.574955234952 0.000000049431 -541.574955332693 -0.000000097741 -541.574955339027 -0.000000006334 -541.574955339233 -0.000000000206 -541.574955339250 -0.000000000017 -541.574955339255 -0.000000000005 -541.574955339 18 5.396126339526e+02 -2.713589059601e+03 9.067490241388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14928003e-01 -2.22299454e-01 8.06733887e-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 8 8 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 -0.006767832 -0.022966651 0.012621168 0.010045818 0.036761243 -0.030823254 0.007845265 -0.006619167 0.000907801 -0.000825420 0.003159822 0.004583224 -0.024809020 0.029475991 -0.003834658 0.001870147 -0.001092026 -0.004328377 0.000288539 0.008488487 0.005452667 -0.005851247 -0.002234984 0.000641215 0.012171823 -0.039422232 0.017665161 -0.004249822 -0.005549859 -0.000882325 -0.001249804 -0.002491715 0.002641531 0.019466192 -0.002709852 -0.003480088 -0.001504969 0.006823987 -0.000419323 0.001018356 -0.000968004 0.007777122 -0.001105078 0.001759163 -0.008165522 0.004736132 -0.004647056 -0.000815839 0.000614399 0.003532106 -0.007630498 0.001494274 -0.000838743 0.008003406 -0.003755309 0.007299625 0.001803200 -0.004017823 0.004570199 0.001511201 0.003822745 0.001131066 -0.004892549 -0.001631341 -0.003189381 0.006617611 -0.001052885 0.001171449 -0.007197576 0.003247853 -0.006464237 -0.001073583 -0.007324733 -0.003294831 0.000833483 -0.005978558 0.001564067 0.004171154 -0.007162165 -0.001730326 -0.000096895 0.005732207 -0.002508083 0.000371456 0.004815468 -0.004573246 0.003334783 0.000116787 0.005563186 -0.005295694 0.039422232 0.009673487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.592218002986 -541.592234816322 -0.000016813336 -541.592234799224 0.000000017098 -541.592234839567 -0.000000040343 -541.592234862709 -0.000000023143 -541.592234864560 -0.000000001851 -541.592234864729 -0.000000000169 -541.592234864724 0.000000000005 -541.592234865 8 5.387902594719e+02 -2.688454667269e+03 8.947852421523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.797461 -18.750509 -10.021163 -9.957285 -9.929349 -9.905928 -9.896534 -9.894234 -9.890253 -9.888425 -9.888230 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.79746 -18.75051 -10.02116 -9.95728 -9.92935 -9.90593 -9.89653 -9.89423 -9.89025 -9.88842 -9.88823 -9.88011 -0.99687 -0.91979 -0.74457 -0.72672 -0.69671 -0.64371 -0.62646 -0.59643 -0.56916 -0.51884 -0.51452 -0.48503 -0.43818 -0.41356 -0.41091 -0.40393 -0.39354 -0.38131 -0.37772 -0.36210 -0.35887 -0.35056 -0.34248 -0.34097 -0.33362 -0.32878 -0.30988 -0.30623 -0.28764 -0.28673 -0.27745 -0.27638 -0.24903 -0.23485 -0.22113 -0.08132 0.02936 0.05896 0.08247 0.08769 0.10575 0.10703 0.10975 0.11882 0.12887 0.13495 0.14122 0.14716 0.15345 0.15621 0.16323 0.17313 0.17559 0.17919 0.18355 0.18860 0.19255 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13241 0.85925 0.94781 0.92053 1.06055 1.14550 1.20495 0.25210 0.36071 0.41366 1.13253 0.85917 0.97458 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-1.5297 -43.4923 -644.4608 -570.1352 -240.5177 -12.2724 6.3897 0.6777 0 -541.5922349 9.42E-9 1.89E-5 0.6719812,1.8182853,-2.4902664,-5.4713134,2.1301454,1.0377576 C01 [X(C10H18O2)] -0.495978 -0.3002001 0.6243966 @ -0.000071882 0.000076065 -0.000000615 -0.000001873 0.000009808 0.000003401 -0.000030833 0.000007126 0.000000258 0.000000848 0.000006710 0.000008884 0.000084824 -0.000068948 -0.000001572 0.000008768 -0.000001808 0.000004237 0.000023956 0.000021731 -0.000006062 -0.000011598 0.000000756 0.000006919 0.000015034 -0.000038659 -0.000022131 -0.000026767 0.000014449 0.000004511 0.000010490 -0.000007188 0.000006715 0.000028995 -0.000025377 -0.000021987 0.000010265 -0.000001580 -0.000001560 0.000005635 0.000003074 0.000003199 -0.000002777 -0.000001769 0.000002884 -0.000000197 -0.000002025 0.000001448 -0.000004620 -0.000001555 -0.000003753 -0.000002472 0.000005491 0.000000496 0.000002219 0.000002215 0.000009711 -0.000006308 -0.000011651 -0.000005668 -0.000009837 -0.000005457 0.000001083 -0.000000950 0.000005107 -0.000008119 -0.000003857 -0.000001312 0.000011637 -0.000004530 0.000003542 0.000006082 0.000004935 0.000000219 0.000005835 0.000000969 -0.000000886 -0.000004038 -0.000001884 0.000000654 0.000002723 -0.000008378 0.000008890 -0.000000510 -0.000003981 0.000000848 -0.000003823 -0.000004193 0.000001529 -0.000000186 152.1058 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000097759 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8018.inp" -scrdir="/scratch/" chk=000097759-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097759 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 16 16 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 15.9949146 15.9949146 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 0 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 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| 0.000305 0.000065 0.035997 0.013897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.093154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.2869167054 156 360 156 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335934 0.000000 2.426207 4.186220 0.000000 2.997613 4.590160 1.544359 0.000000 1.509169 2.785347 1.534986 2.581187 0.000000 4.386669 6.130480 2.573997 1.545325 3.955521 0.000000 2.469876 3.302344 2.576420 3.958979 1.534812 5.149471 0.000000 5.382808 6.909758 3.953227 2.573280 5.154382 1.543958 6.493464 0.000000 1.397897 1.257965 3.684582 4.054317 2.479524 5.529443 3.193065 6.329893 0.000000 2.391687 2.462334 4.764831 4.938692 3.798288 6.276117 4.463565 6.908438 1.503592 0.000000 2.737428 3.787452 4.805368 4.906968 4.240313 5.988377 4.941407 6.596476 2.599982 1.514686 0.000000 3.636807 2.869337 6.006855 6.115902 4.917502 7.489011 5.482639 8.003619 2.445881 1.361570 2.539554 0.000000 3.387282 4.854945 1.109272 2.182797 2.149436 2.819228 2.753215 4.252984 4.560140 5.760344 5.882329 6.958122 0.000000 2.621298 4.737553 1.108407 2.186151 2.163180 2.805347 2.828524 4.248586 4.011062 4.858343 4.593276 6.183934 1.779655 0.000000 3.416123 4.453734 2.181616 1.110187 2.821334 2.179929 4.231505 2.798477 4.198006 5.218781 5.461251 6.246801 2.528667 3.100718 0.000000 2.626665 4.287641 2.174755 1.107676 2.808474 2.181494 4.264458 2.808318 3.556624 4.167095 4.013539 5.334820 3.092825 2.541931 1.777238 0.000000 2.114608 2.423364 2.194085 2.786385 1.107113 4.247266 2.179021 5.252920 2.565803 4.014840 4.744123 4.935891 2.579142 3.094249 2.573886 3.060841 0.000000 4.486958 6.509949 2.801069 2.177673 4.235096 1.109303 5.280226 2.181871 5.740349 6.332068 5.802223 7.616132 3.150208 2.575240 3.093439 2.530526 4.770967 0.000000 4.987790 6.620727 2.799420 2.180792 4.238973 1.109588 5.245483 2.181748 6.157972 7.069168 6.883176 8.282228 2.588213 3.118169 2.537973 3.095915 4.472587 1.775075 0.000000 3.437460 4.081801 2.850934 4.258400 2.176209 5.298146 1.105514 6.684035 4.162457 5.509619 6.011595 6.492232 2.574872 3.229431 4.403590 4.803876 2.542217 5.515281 5.160967 0.000000 2.731844 2.796452 3.526205 4.761495 2.184690 6.076143 1.102825 7.332696 2.955982 4.207859 4.942589 5.015082 3.773786 3.820827 4.910870 4.925219 2.499724 6.250155 6.232110 1.787177 0.000000 2.721841 4.014511 2.826743 4.291673 2.184647 5.304634 1.104686 6.722433 3.620641 4.631625 4.812597 5.739615 3.076379 2.629272 4.805354 4.521400 3.099535 5.202403 5.440823 1.791655 1.797156 0.000000 5.668885 6.866044 4.276821 2.841494 5.318803 2.198041 6.699923 1.106430 6.468039 7.155176 7.057965 8.148776 4.468380 4.812846 2.613262 3.174920 5.185971 3.108219 2.547035 6.810893 7.470095 7.095459 0.000000 5.228290 6.755300 4.276405 2.836897 5.313435 2.197650 6.725492 1.106374 6.066162 6.420167 5.999064 7.463122 4.816752 4.477286 3.155709 2.619931 5.444200 2.548561 3.107984 7.083197 7.483057 6.911827 1.785292 0.000000 6.359252 7.982958 4.772350 3.537454 6.091464 2.204470 7.346157 1.105525 7.371391 7.913606 7.489439 9.034316 4.945834 4.933502 3.816837 3.822925 6.252578 2.529285 2.530646 7.470950 8.246559 7.493312 1.787238 1.787404 0.000000 2.694246 4.094511 4.606683 5.000350 4.087085 6.010247 4.518154 6.824465 2.891159 2.171336 1.104749 3.266561 5.629809 4.192639 5.690191 4.253084 4.801904 5.684114 6.823328 5.596029 4.579871 4.167190 7.382313 6.335424 7.656613 0.000000 2.689662 4.096343 4.345261 4.168775 4.091899 5.118471 5.059683 5.600000 2.891847 2.171316 1.104888 3.266536 5.453466 4.147951 4.774977 3.178923 4.583486 4.932707 6.085932 6.054179 5.263571 4.971774 6.102567 4.942881 6.468787 1.768988 0.000000 3.831739 4.617451 5.886408 5.899250 5.338187 6.902328 5.996304 7.380515 3.527686 2.166864 1.103219 2.666942 6.970862 5.633359 6.442459 4.940088 5.802783 6.669353 7.847751 7.079091 5.925069 5.826080 7.859553 6.672978 8.235257 1.795260 1.795167 0.000000 4.536232 3.964674 6.897630 6.932054 5.902320 8.221134 6.461695 8.644458 3.467554 2.147305 2.797158 1.095364 7.893848 6.978285 7.123619 6.059497 5.982674 8.271853 9.082359 7.500800 6.010946 6.615394 8.842082 7.998691 9.638886 3.569646 3.569049 2.464954 0.000000 3.999113 2.534577 6.288345 6.435518 5.047500 7.892880 5.533754 8.414783 2.631430 2.136315 3.531536 1.095490 7.140757 6.618234 6.397399 5.770199 4.859897 8.143996 8.601815 6.453281 4.919093 5.959704 8.431658 7.957578 9.484547 4.181679 4.182003 3.758701 1.879138 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:8,12,11,7,6,4,3,10,5,9,2,1/CRV:2.3,8.3,10.3,11.1/rA:30OO1CCCCCCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s6;s1s2;s9;s10;s10;s3;s3;s4;s4;s5;s6;s6;s7;s7;s7;s8;s8;s8;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1947640 0.4421706 0.3674061 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= 5886 NPrTT= 29226 LenC2= 5471 LenP2D= 18168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.70D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.243758633137 -541.241926501183 0.001832131954 -541.428623747174 -0.186697245991 -540.831387891541 0.597235855633 -541.544457330128 -0.713069438586 -541.589030157850 -0.044572827723 -541.592213022864 -0.003182865014 -541.592357938888 -0.000144916024 -541.592385513348 -0.000027574459 -541.592387699637 -0.000002186290 -541.592314558102 0.000073141535 -541.592314636128 -0.000000078026 -541.592314618799 0.000000017329 -541.592314702316 -0.000000083517 -541.592314712585 -0.000000010270 -541.592314712852 -0.000000000266 -541.592314712868 -0.000000000016 -541.592314712869 -0.000000000002 -541.592314713 18 5.387899608669e+02 -2.688454215554e+03 8.947850232692e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 4160749568 MDV= 4085667122 LenX= 4085667122 LenY= 4085642345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.70D+02 6.64D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 4.31D+01 2.09D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.16D-01 4.93D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.36D-05 5.92D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.44D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.04D-13 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.811 -12.379 112.910 -12.315 -2.006 97.314 212.277 -28.063 171.814 -37.109 -13.595 177.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.800S 2017-06-21T21:06:17.000+02:00 -18.79746 -18.75051 -10.02117 -9.95729 -9.92936 -9.90593 -9.89654 -9.89423 -9.89026 -9.88843 -9.88824 -9.88012 -0.99687 -0.91979 -0.74458 -0.72672 -0.69672 -0.64371 -0.62646 -0.59643 -0.56917 -0.51884 -0.51453 -0.48503 -0.43818 -0.41356 -0.41091 -0.40394 -0.39354 -0.38131 -0.37773 -0.36211 -0.35887 -0.35056 -0.34248 -0.34098 -0.33362 -0.32878 -0.30988 -0.30623 -0.28764 -0.28673 -0.27745 -0.27638 -0.24903 -0.23485 -0.22113 -0.08132 0.02936 0.05896 0.08246 0.08769 0.10574 0.10703 0.10975 0.11882 0.12886 0.13495 0.14122 0.14715 0.15345 0.15620 0.16323 0.17313 0.17559 0.17919 0.18356 0.18859 0.19255 0.19422 0.20741 0.21206 0.21795 0.22834 0.23904 0.24570 0.25003 0.25712 0.26140 0.27469 0.28014 0.28890 0.29563 0.30162 0.31832 0.32208 0.32589 0.34305 0.34617 0.36393 0.36819 0.37897 0.38636 0.40577 0.41240 0.42666 0.44903 0.46423 0.47486 0.47946 0.49357 0.49986 0.52235 0.53721 0.56291 0.57928 0.59927 0.64658 0.68008 0.73538 0.77832 0.81737 0.83929 0.84857 0.86047 0.88501 0.90283 0.91911 0.94500 0.95755 0.98780 1.00216 1.01670 1.02390 1.03819 1.08057 1.08459 1.08880 1.09450 1.10647 1.11457 1.14123 1.15596 1.18651 1.20674 1.21155 1.21289 1.22336 1.27869 1.30857 1.35623 1.47849 1.68183 1.78898 22.32698 22.47468 22.54812 22.56339 22.61987 22.62702 22.63581 22.66286 22.68366 22.68912 41.52767 41.57109 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 O O 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 -0.297449 -0.257921 -0.404665 -0.344920 0.047463 -0.349537 -0.720723 -0.696236 0.171308 0.338685 -0.757673 -0.636336 0.188657 0.205577 0.186774 0.210290 0.231612 0.195967 0.191694 0.214092 0.252063 0.219306 0.211040 0.210811 0.215732 0.239563 0.237936 0.214201 0.227405 0.255286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.297449 -0.257921 -0.010432 0.052145 0.279074 0.038124 -0.035263 -0.058653 0.171308 0.338685 -0.065973 -0.153645 0.00000 -4.87397070e-01 -2.31400412e-01 6.59586741e-01 1.39810736e+02 -1.23786362e+01 1.12910281e+02 -1.23145432e+01 -2.00592929e+00 9.73139555e+01 -0.0005 -0.0004 -0.0003 4.2496 5.7592 18.5505 32.2122 40.8737 56.9943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2628 40.6667 56.9170 68.4106 88.6883 127.6781 136.1265 150.6739 173.4509 218.3505 231.2688 237.5434 275.2950 306.9974 350.3935 377.9208 404.4472 456.1669 478.0321 499.0883 576.8348 635.6210 725.0053 758.2339 785.1635 808.2410 828.7635 891.7275 907.0647 915.6610 948.6420 988.5075 995.5666 1006.8082 1032.3432 1051.8514 1052.5488 1083.5568 1109.7376 1128.6675 1135.5649 1172.1868 1218.9630 1253.7101 1277.2571 1288.1658 1291.1519 1309.5983 1333.1084 1348.9303 1364.4023 1385.5427 1389.4680 1394.1396 1414.7686 1448.7736 1455.8892 1465.2445 1467.0832 1470.5620 1476.3638 1478.0804 1479.7528 1487.2659 1601.7545 1654.4887 2960.4437 2966.9216 2972.6033 2975.4064 2988.7017 2989.2470 3002.4651 3012.1483 3025.6243 3047.3848 3069.4002 3071.5549 3072.3566 3085.5154 3096.6045 3100.9955 3102.9820 3214.8951 3.4001 3.4390 1.5683 5.1523 3.0085 2.9304 3.3129 2.2251 1.0390 1.0555 1.3994 2.1466 3.3465 3.3360 2.9972 3.0129 3.2173 3.2694 3.2070 2.9903 3.7147 1.5505 1.1490 1.7493 2.0719 1.8253 5.4007 1.8727 1.5598 1.4884 1.9174 1.3177 1.5223 1.3885 3.0406 1.7982 1.5381 2.2053 2.9188 2.4417 2.3734 2.0481 1.4386 1.3098 1.3985 1.9875 1.0623 1.3743 1.4197 1.5510 1.7363 1.2253 1.2247 1.1737 1.2426 1.0808 1.0455 1.0556 1.0672 1.0596 1.0710 1.0427 1.0460 1.0799 11.3296 5.1755 1.0593 1.0611 1.0362 1.0601 1.0359 1.0364 1.0961 1.0906 1.0965 1.1028 1.1007 1.0993 1.0970 1.0987 1.1008 1.1006 1.0620 1.1154 0.0020 0.0034 0.0030 0.0142 0.0139 0.0281 0.0362 0.0298 0.0184 0.0296 0.0441 0.0714 0.1494 0.1852 0.2168 0.2535 0.3101 0.4008 0.4318 0.4389 0.7282 0.3691 0.3558 0.5925 0.7526 0.7025 2.1856 0.8774 0.7561 0.7353 1.0166 0.7586 0.8890 0.8293 1.9092 1.1722 1.0040 1.5255 2.1178 1.8327 1.8032 1.6580 1.2594 1.2129 1.3442 1.9431 1.0434 1.3887 1.4865 1.6628 1.9044 1.3859 1.3931 1.3441 1.4653 1.3365 1.3057 1.3353 1.3533 1.3501 1.3754 1.3421 1.3495 1.4074 17.1261 8.3470 5.4698 5.5033 5.3947 5.5293 5.4520 5.4564 5.8217 5.8298 5.9139 6.0339 6.1098 6.1108 6.1010 6.1631 6.2191 6.2356 6.0245 6.7925 0.7393 0.2742 0.0269 2.4669 0.7390 1.7543 0.4343 1.8697 0.8749 0.0848 0.6597 1.1917 1.8945 3.3957 2.4334 2.1104 2.8444 6.7718 2.2271 0.2593 2.1685 10.7306 6.6253 6.0584 8.9849 2.5799 14.4824 3.4626 2.9787 6.9020 3.3124 59.3173 32.4918 20.4115 0.8791 52.7202 10.9144 5.2896 314.2882 116.8867 12.9158 3.4163 3.1474 3.7049 28.1335 74.9431 2.2589 2.5840 1.1040 4.8624 1.8386 30.0178 5.9905 22.4176 11.9583 3.3016 14.6694 11.9922 1.8214 32.2640 4.7791 14.0621 10.6506 17.2864 136.9989 3.1444 7.1911 20.6574 37.3271 63.9426 18.3192 27.6887 5.7919 6.4154 3.5376 48.0216 88.0406 55.5935 16.5100 45.0344 27.2407 19.9780 5.5627 5.7764 8 8 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 0.02 0.02 0.06 -0.12 -0.10 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