Gaussian 09 GINC-KIMIK2077 CBGUSER 000088096 EM64L-G09RevD.01 5-Oct-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 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4548.inp" -scrdir="/scratch/" chk=000088096.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 000088096 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 11 12 12 12 13 13 13 14 14 14 15 15 15 9 12 10 13 9 10 11 7 9 10 16 8 17 18 11 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.3715 1.4665 1.3681 1.4672 1.2057 1.2071 1.2113 1.5386 1.5204 1.5203 1.1312 1.5289 1.1108 1.113 1.506 1.1161 1.1171 1.1028 1.513 1.1059 1.1045 1.5128 1.1044 1.1058 1.0969 1.1008 1.0977 1.0969 1.0982 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 11 11 19 1 1 3 2 2 4 5 5 8 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 9 10 16 10 16 16 8 17 18 17 18 18 11 19 20 19 20 20 3 6 6 4 6 6 8 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.2612 118.2177 112.0227 109.8478 108.4073 110.7381 107.5267 108.1671 113.4467 109.1959 109.4471 109.4494 109.7624 105.2107 112.4817 110.8528 109.7627 109.3924 110.2619 103.739 122.8038 107.7176 129.4658 123.3522 107.7731 128.8656 123.5062 121.5052 114.9878 109.9032 100.4661 108.3735 113.4397 112.8665 110.9867 109.808 108.4143 100.4873 112.893 113.4411 110.9899 111.4135 111.296 111.7008 107.3229 107.6528 107.2244 111.4521 111.6768 111.3791 107.6102 107.3429 107.1427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 13 13 10 10 10 9 9 9 10 10 10 16 16 16 7 7 10 10 16 16 7 7 9 9 16 16 6 6 6 17 17 17 18 18 18 7 7 19 19 20 20 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 12 12 12 10 10 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 6 14 22 23 4 6 15 24 25 8 17 18 8 17 18 8 17 18 1 3 1 3 1 3 2 4 2 4 2 4 11 19 20 11 19 20 11 19 20 5 21 5 21 5 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -0.9635 -179.7736 76.8452 -163.347 -46.9154 -1.3863 177.6055 -77.0446 46.7147 163.175 59.1304 -63.2343 -177.9144 -64.3804 173.2548 58.5747 177.6189 55.2542 -59.4259 166.074 -12.6304 -70.9171 110.3785 47.065 -131.6394 -107.8488 71.0695 127.8915 -53.1901 10.3007 -170.781 168.7207 45.8891 -68.1219 -69.0551 168.1132 54.1022 45.9394 -76.8923 169.0967 -6.1076 174.2304 117.5406 -62.1214 -128.9851 51.3529 171.5979 -68.657 51.157 60.0338 179.7788 -60.4071 -67.3033 52.4418 172.2558 -170.756 -50.3594 69.3912 68.1427 -171.4606 -51.7101 -59.223 61.1736 -179.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6818 LenP2D= 22292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.97D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00325 0.00384 0.00547 0.00582 0.00592 0.00650 0.00729 0.00820 0.02033 0.02108 0.03528 0.03769 0.04113 0.04197 0.04588 0.04780 0.05005 0.05115 0.05124 0.05227 0.05346 0.05533 0.05562 0.05672 0.05750 0.05836 0.05868 0.06614 0.08733 0.09743 0.11609 0.11702 0.12438 0.13169 0.13752 0.13782 0.14857 0.15957 0.15997 0.16000 0.16004 0.16015 0.16109 0.16949 0.20795 0.21595 0.21862 0.21938 0.22174 0.23766 0.24286 0.24984 0.25142 0.25785 0.25987 0.28049 0.29646 0.30017 0.30487 0.30831 0.31027 0.31089 0.31803 0.31952 0.32049 0.32417 0.32525 0.33048 0.33071 0.33200 0.33220 0.33336 0.33610 0.33691 0.33885 0.33950 0.34025 0.34195 0.36056 0.36217 0.37873 0.50142 0.53003 0.84356 1.00061 1.00580 RFO step: Lambda=-5.40962616D-08. 1 2 3 0.00175821 0.00000108 0.00000000 0.00000069 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.62566 2.83289 2.62923 2.83396 2.36480 2.36860 2.37390 2.93771 2.89957 2.89191 2.09049 2.91020 2.08762 2.08916 2.85995 2.09969 2.09568 2.11961 2.89248 2.08112 2.08619 2.89259 2.08615 2.08127 2.08965 2.08402 2.08544 2.08951 2.08539 2.08402 2.04053 2.03471 1.96102 1.94346 1.89369 1.93945 1.85943 1.86142 2.00482 1.88430 1.89762 1.90234 1.91250 1.85641 1.98176 1.94800 1.93209 1.87717 1.88678 1.83053 2.16265 1.92126 2.19876 2.16165 1.92496 2.19567 2.18516 2.10113 1.99688 1.93183 1.80367 1.89114 1.95954 1.94695 1.92461 1.93025 1.89087 1.80422 1.94724 1.95902 1.92616 1.91210 1.93575 1.93639 1.88693 1.88801 1.90337 1.91348 1.93668 1.93550 1.88801 1.88670 1.90215 -0.00926 -3.11830 1.49656 -2.68536 -0.64346 -0.01633 3.08179 -1.49967 0.63952 2.68334 1.06793 -1.05842 -3.06557 -1.12056 3.03627 1.02912 3.11918 0.99283 -1.01432 -3.03352 0.14146 -0.84284 2.33214 1.17817 -1.93004 -1.86669 1.23038 2.21604 -0.97007 0.19626 -2.98985 2.94570 0.82041 -1.21158 -1.22095 2.93694 0.90496 0.80399 -1.32130 2.92990 -0.05810 3.08978 2.10617 -1.02913 -2.20903 0.93885 3.05737 -1.14419 0.97402 1.05178 3.13340 -1.03157 -1.11864 0.96298 3.08120 -3.05410 -0.96968 1.14702 1.12314 -3.07562 -0.95892 -1.04914 1.03528 -3.13121 -0.00001 0.00001 -0.00008 0.00004 -0.00004 0.00003 0.00003 -0.00005 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00002 -0.00005 0.00002 0.00001 -0.00020 0.00007 0.00010 -0.00003 0.00006 0.00001 -0.00004 0.00002 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00006 0.00005 -0.00004 0.00027 -0.00007 -0.00011 -0.00008 0.00002 -0.00010 -0.00001 0.00011 -0.00002 0.00005 -0.00002 0.00005 -0.00004 0.00002 -0.00004 0.00015 -0.00016 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00007 -0.00002 0.00009 0.00001 -0.00004 -0.00010 0.00003 0.00000 0.00009 0.00005 -0.00010 -0.00009 0.00001 0.00001 0.00012 -0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00001 -0.00006 -0.00001 0.00004 -0.00004 0.00002 0.00005 -0.00018 -0.00008 0.00008 0.00009 0.00013 -0.00012 0.00012 -0.00030 -0.00033 -0.00029 0.00000 0.00010 0.00007 -0.00003 0.00008 0.00005 -0.00016 -0.00006 -0.00009 0.00023 0.00033 0.00046 0.00057 0.00038 0.00049 -0.00082 -0.00057 -0.00088 -0.00063 -0.00075 -0.00049 0.00014 0.00018 0.00039 0.00004 0.00008 0.00029 0.00003 0.00007 0.00028 -0.00075 -0.00042 -0.00079 -0.00046 -0.00092 -0.00059 -0.00019 -0.00017 -0.00014 -0.00016 -0.00014 -0.00011 -0.00031 -0.00028 -0.00025 -0.00008 -0.00017 -0.00009 0.00002 -0.00008 0.00001 -0.00015 -0.00025 -0.00016 0.00000 0.00005 -0.00013 0.00012 -0.00001 0.00004 0.00004 -0.00006 0.00011 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00006 0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00012 -0.00002 0.00009 0.00019 -0.00020 -0.00001 -0.00005 0.00009 0.00008 0.00002 -0.00007 -0.00014 0.00003 -0.00004 -0.00015 0.00008 -0.00007 0.00013 0.00006 0.00007 -0.00006 -0.00001 0.00009 0.00005 -0.00014 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00008 -0.00005 -0.00001 -0.00001 -0.00016 0.00007 0.00013 -0.00002 -0.00003 0.00002 0.00007 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00005 -0.00011 -0.00007 0.00050 0.00044 0.00047 0.00065 0.00081 -0.00025 -0.00033 -0.00021 0.00001 -0.00001 -0.00009 0.00022 0.00020 0.00012 0.00011 0.00008 0.00000 0.00026 0.00029 0.00021 0.00024 0.00004 0.00007 -0.00039 -0.00022 -0.00028 -0.00011 -0.00014 0.00004 -0.00002 0.00021 0.00018 0.00008 0.00031 0.00029 -0.00001 0.00023 0.00020 -0.00069 -0.00080 -0.00096 -0.00107 -0.00086 -0.00097 -0.00032 -0.00029 -0.00035 -0.00030 -0.00026 -0.00033 -0.00024 -0.00020 -0.00027 -0.00016 -0.00010 -0.00012 -0.00013 -0.00007 -0.00009 -0.00012 -0.00006 -0.00008 0.00000 0.00007 -0.00025 0.00014 -0.00006 0.00006 0.00005 -0.00026 0.00018 0.00011 0.00001 0.00006 0.00002 -0.00003 -0.00004 0.00008 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00004 0.00017 -0.00006 0.00036 0.00013 -0.00031 -0.00009 -0.00003 -0.00002 0.00007 0.00013 -0.00009 -0.00009 0.00001 0.00001 -0.00019 0.00010 -0.00011 0.00029 -0.00010 0.00006 -0.00006 0.00000 0.00011 0.00008 -0.00017 -0.00009 -0.00002 0.00011 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00008 -0.00011 -0.00003 0.00004 -0.00001 -0.00002 0.00014 0.00006 0.00000 -0.00003 0.00002 -0.00004 -0.00001 -0.00006 0.00004 0.00004 -0.00002 -0.00001 0.00000 -0.00028 -0.00015 0.00058 0.00053 0.00060 0.00053 0.00094 -0.00055 -0.00066 -0.00050 0.00001 0.00009 -0.00002 0.00020 0.00027 0.00017 -0.00005 0.00002 -0.00008 0.00049 0.00062 0.00067 0.00080 0.00042 0.00056 -0.00121 -0.00079 -0.00116 -0.00074 -0.00088 -0.00046 0.00011 0.00039 0.00057 0.00012 0.00040 0.00058 0.00002 0.00030 0.00048 -0.00144 -0.00122 -0.00175 -0.00153 -0.00178 -0.00156 -0.00052 -0.00046 -0.00049 -0.00046 -0.00040 -0.00043 -0.00055 -0.00049 -0.00052 -0.00024 -0.00027 -0.00021 -0.00011 -0.00015 -0.00009 -0.00027 -0.00030 -0.00024 2.62566 2.83296 2.62897 2.83410 2.36474 2.36867 2.37395 2.93745 2.89975 2.89201 2.09051 2.91027 2.08764 2.08913 2.85991 2.09976 2.09567 2.11958 2.89247 2.08109 2.08619 2.89257 2.08614 2.08125 2.08967 2.08402 2.08545 2.08954 2.08539 2.08402 2.04057 2.03488 1.96096 1.94382 1.89381 1.93914 1.85935 1.86139 2.00480 1.88437 1.89775 1.90225 1.91240 1.85642 1.98177 1.94781 1.93218 1.87706 1.88706 1.83043 2.16271 1.92120 2.19876 2.16176 1.92503 2.19550 2.18507 2.10110 1.99699 1.93182 1.80364 1.89113 1.95952 1.94694 1.92469 1.93014 1.89084 1.80425 1.94722 1.95900 1.92630 1.91216 1.93575 1.93635 1.88694 1.88797 1.90337 1.91342 1.93673 1.93554 1.88799 1.88670 1.90216 -0.00954 -3.11845 1.49713 -2.68483 -0.64286 -0.01580 3.08273 -1.50022 0.63887 2.68284 1.06795 -1.05833 -3.06559 -1.12037 3.03655 1.02928 3.11913 0.99286 -1.01440 -3.03304 0.14208 -0.84217 2.33295 1.17859 -1.92948 -1.86791 1.22959 2.21487 -0.97081 0.19538 -2.99031 2.94581 0.82080 -1.21101 -1.22083 2.93734 0.90553 0.80402 -1.32100 2.93038 -0.05954 3.08857 2.10442 -1.03066 -2.21081 0.93729 3.05686 -1.14465 0.97354 1.05132 3.13300 -1.03200 -1.11918 0.96249 3.08068 -3.05434 -0.96995 1.14681 1.12303 -3.07577 -0.95901 -1.04941 1.03497 -3.13145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.006310 0.001758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 11 12 12 12 13 13 13 14 14 14 15 15 15 9 12 10 13 9 10 11 7 9 10 16 8 17 18 11 19 20 21 14 22 23 15 24 25 26 27 28 29 30 31 1.3894 1.4991 1.3913 1.4997 1.2514 1.2534 1.2562 1.5546 1.5344 1.5303 1.1062 1.54 1.1047 1.1055 1.5134 1.1111 1.109 1.1217 1.5306 1.1013 1.104 1.5307 1.1039 1.1014 1.1058 1.1028 1.1036 1.1057 1.1035 1.1028 -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 9 10 7 7 7 9 9 10 6 6 6 8 8 17 7 7 7 11 11 19 1 1 3 2 2 4 5 5 8 1 1 1 14 14 22 2 2 2 15 15 24 12 12 12 26 26 27 13 13 13 29 29 30 1 2 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 9 10 16 10 16 16 8 17 18 17 18 18 11 19 20 19 20 20 3 6 6 4 6 6 8 21 21 14 22 23 22 23 23 15 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.9139 116.5806 112.3581 111.352 108.5002 111.1222 106.5377 106.6516 114.8677 107.9627 108.7256 108.9959 109.5779 106.3647 113.5465 111.612 110.7003 107.554 108.1043 104.8818 123.9106 110.0803 125.9798 123.8533 110.2919 125.8027 125.2004 120.3857 114.4129 110.6859 103.3428 108.3544 112.2735 111.5519 110.2721 110.5951 108.3389 103.3739 111.5684 112.2434 110.3609 109.5553 110.9104 110.9468 108.113 108.1748 109.0552 109.6344 110.9637 110.8961 108.1748 108.1001 108.9852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 13 13 10 10 10 9 9 9 10 10 10 16 16 16 7 7 10 10 16 16 7 7 9 9 16 16 6 6 6 17 17 17 18 18 18 7 7 19 19 20 20 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 12 12 12 10 10 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 6 14 22 23 4 6 15 24 25 8 17 18 8 17 18 8 17 18 1 3 1 3 1 3 2 4 2 4 2 4 11 19 20 11 19 20 11 19 20 5 21 5 21 5 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -0.5306 -178.6654 85.7463 -153.8598 -36.8678 -0.9354 176.5735 -85.9246 36.6421 153.744 61.1881 -60.6428 -175.6441 -64.2036 173.9655 58.9642 178.7161 56.8852 -58.1162 -173.8081 8.1048 -48.291 133.6219 67.504 -110.5831 -106.9537 70.4955 126.9696 -55.5811 11.2449 -171.3058 168.7763 47.0059 -69.4184 -69.9552 168.2744 51.8501 46.0654 -75.705 167.8707 -3.3289 177.0316 120.6748 -58.9647 -126.5683 53.7921 175.1746 -65.5573 55.8074 60.2626 179.5307 -59.1045 -64.0932 55.1749 176.5396 -174.987 -55.5585 65.7193 64.3514 -176.2201 -54.9422 -60.1115 59.317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.553743 0.000000 2.264170 4.571108 0.000000 3.533539 2.268177 3.693834 0.000000 6.422730 5.535902 5.088570 5.041941 0.000000 2.337005 2.335143 2.468963 2.464035 4.298956 0.000000 3.698922 3.316730 2.917292 3.152139 2.791500 1.538602 0.000000 4.365967 4.190233 2.950803 3.124794 2.397843 2.564537 1.528906 0.000000 1.371461 3.482311 1.205741 3.038775 5.143522 1.520382 2.536371 3.050845 0.000000 2.940192 1.368114 3.433796 1.207080 4.817964 1.520312 2.503404 3.061048 2.501972 0.000000 5.830982 5.298624 4.298256 4.353337 1.211331 3.894084 2.523234 1.506047 4.501479 4.336172 0.000000 1.466549 4.942336 2.733357 4.661594 7.558514 3.728424 4.952246 5.407226 2.436463 4.289621 6.863356 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2.644119 0.000000 4.133859 4.826045 2.258101 3.569391 3.164220 2.887285 2.177295 1.117147 2.782355 3.578874 2.163681 4.920794 5.919404 5.361411 6.077770 3.872873 2.468506 3.094726 1.756722 0.000000 6.510321 6.143782 4.778235 4.875361 2.019816 4.761875 3.512930 2.210775 5.168542 5.084077 1.102799 7.412596 6.954608 7.863141 6.543351 5.656576 3.829729 3.747043 2.571127 2.520488 0.000000 1.990714 5.024815 3.746517 4.970994 8.376324 4.302991 5.683325 6.223525 3.244462 4.604036 7.709357 1.105875 5.887560 2.200712 7.210694 4.326269 5.891084 6.474624 6.149737 5.846076 8.288266 0.000000 2.095640 5.329044 2.558055 4.553917 7.539108 4.038852 5.121918 5.257673 2.626724 4.457618 6.700735 1.104457 6.279132 2.192612 7.363371 4.477016 5.324518 6.092067 5.198899 4.638059 7.098541 1.821447 0.000000 4.620521 2.096650 5.763032 2.551363 7.001905 4.047227 5.049090 5.477310 4.790031 2.623945 6.581254 5.712992 1.104350 7.004836 2.192737 4.265994 6.020060 4.965580 4.757269 6.035354 7.207384 5.528670 5.884614 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6.939556 5.443093 5.858312 6.227212 6.615214 4.120162 6.832221 8.049412 2.169261 9.211104 1.096918 5.599991 6.858652 5.295951 5.525394 7.105574 7.445371 7.994166 8.227352 2.606999 2.559758 10.142557 9.429381 9.173987 0.000000 6.129258 2.642902 6.680430 3.723696 5.539109 4.381887 4.541966 5.139415 5.771140 3.399278 5.632683 7.534827 2.173019 8.488954 1.098189 4.426705 5.443684 3.793266 4.697148 6.117115 6.407646 7.652086 7.814617 3.105390 2.575693 9.506739 8.577900 8.356548 1.771480 0.000000 5.829685 2.788117 6.137916 2.657832 5.441393 4.253257 4.465779 4.580329 5.387025 2.941163 5.182835 7.107509 2.171054 8.243752 1.100468 4.703910 5.537325 4.019668 3.807681 5.456777 5.732685 7.262884 7.146236 2.507108 3.114340 9.202207 8.303286 8.340003 1.770288 1.769034 0.000000 0.5863510 0.4211573 0.2688237 -10.03771 -10.03736 -9.97843 -9.96182 -9.96113 -9.93754 -9.90897 -9.89520 -9.89481 -9.89461 -1.04240 -1.03691 -0.97785 -0.95855 -0.95788 -0.76429 -0.71384 -0.71203 -0.67568 -0.61494 -0.60850 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85930 0.94820 0.88704 1.12784 1.08608 1.22826 0.31807 0.23976 0.42701 1.13236 0.85928 0.95139 0.88074 1.08466 1.17320 1.18128 0.26476 0.37433 0.34367 1.13243 0.85922 0.97263 0.83353 1.16718 1.19853 1.05188 0.31902 0.37827 0.28664 1.13244 0.85921 0.97254 0.83135 1.21174 1.10064 1.10461 0.39612 0.37667 0.22264 1.13248 0.85922 0.97751 0.84123 0.97034 1.20318 1.22132 0.32294 0.33408 0.31382 1.17422 0.81395 0.71892 0.67858 0.84591 0.88865 0.93251 0.06432 0.03991 0.17124 1.17425 0.81424 0.72037 0.65077 0.94139 0.84478 0.88364 0.24079 0.07225 0.07942 1.17420 0.81418 0.72296 0.65113 0.93269 0.89360 0.88009 0.22586 0.09008 0.10667 1.17455 0.81390 0.80272 0.24646 0.89047 0.79607 0.79088 0.07608 0.06410 0.11585 1.17454 0.81387 0.80451 0.22572 0.84658 0.79186 0.84045 0.07556 0.12064 0.06292 1.17462 0.81397 0.79911 0.46019 0.68252 0.87881 0.93486 0.13958 0.09880 0.10477 1.17442 0.81418 0.75294 0.59356 0.74333 0.88617 0.95849 0.04225 0.14555 0.15397 1.17442 0.81420 0.75307 0.59208 0.74963 0.86019 0.97890 0.04387 0.11058 0.18457 1.17419 0.81439 0.72755 0.67075 0.88946 0.92726 0.92025 0.15219 0.21323 0.19591 1.17419 0.81439 0.72770 0.67133 0.89206 0.90692 0.93829 0.15484 0.18260 0.22275 0.49496 0.21397 0.50976 0.25100 0.50684 0.24881 0.49771 0.23013 0.49562 0.21877 0.52020 0.30570 0.51458 0.26211 0.51168 0.25992 0.51148 0.26034 0.51464 0.26173 0.51026 0.26446 0.50874 0.23360 0.51039 0.25979 0.51020 0.26466 0.50991 0.25772 0.50915 0.23499 0.5972 3.7067 -1.1913 3.9390 -76.9753 -99.6805 -88.7096 -3.1130 -0.4924 -3.8106 11.4798 -11.2254 -0.2545 -3.1130 -0.4924 -3.8106 -7.4565 161.5060 18.8996 34.0422 63.7654 -15.2807 -0.7915 3.3598 10.4315 7.1194 -2610.5115 -2406.0743 -495.1362 -145.7568 17.3479 -315.3377 253.7324 16.8728 244.3241 -775.2282 -561.7267 -367.3753 79.1172 22.2580 -50.0918 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544786 0.000000 2.331654 4.722657 0.000000 3.261731 2.334476 3.951379 0.000000 6.557714 5.715710 5.169815 5.200737 0.000000 2.397672 2.398860 2.485254 2.481361 4.408842 0.000000 3.778210 3.398783 2.897356 3.186444 2.879522 1.554568 0.000000 4.361177 4.286546 3.115501 3.173599 2.461773 2.608033 1.540013 0.000000 1.389438 3.547024 1.251396 3.061021 5.267630 1.534388 2.566270 3.133018 0.000000 2.798270 1.391327 3.607800 1.253410 4.983254 1.530332 2.547739 3.140789 2.527567 0.000000 5.856665 5.407322 4.422659 4.426468 1.256212 3.947630 2.554263 1.513419 4.586922 4.431943 0.000000 1.499101 4.997703 2.782207 4.470603 7.675255 3.801115 5.025377 5.405276 2.462418 4.230667 6.879864 0.000000 4.640688 1.499667 6.006816 2.776945 6.640294 3.798192 4.671803 5.298466 4.833904 2.460091 6.306536 5.976413 0.000000 2.492235 5.830792 3.346988 5.735245 8.336080 4.518772 5.674488 6.284953 3.231774 5.250359 7.686178 1.530634 6.943092 0.000000 5.835444 2.491382 6.802020 3.353667 6.235079 4.497280 4.909419 5.364413 5.744071 3.229092 6.045491 7.226117 1.530695 8.227727 0.000000 2.679615 2.354010 3.095913 3.308482 4.947200 1.106242 2.175275 3.535884 2.131768 2.129765 4.721506 4.075695 3.853129 4.484501 4.644264 0.000000 4.091825 4.233810 2.795283 4.201860 2.990294 2.167105 1.104719 2.167851 2.793019 3.482714 2.879853 5.182046 5.606187 5.562366 5.900227 2.458880 0.000000 4.568528 3.245784 3.978849 3.485623 2.641025 2.177701 1.105537 2.175972 3.505523 2.770091 2.707403 5.924491 4.397932 6.552851 4.365176 2.479181 1.769414 0.000000 4.346335 3.963684 3.573260 2.405317 3.147078 2.800867 2.206052 1.111106 3.358499 2.760423 2.130570 5.414331 4.723966 6.505585 4.740504 3.827971 3.098699 2.646080 0.000000 4.159095 4.939712 2.490800 3.612482 3.181456 2.953453 2.192916 1.108988 2.903747 3.669018 2.136208 4.938072 6.005995 5.792687 6.253846 3.915231 2.465764 3.094420 1.759925 0.000000 6.497901 6.238283 4.978180 4.921410 2.064365 4.820553 3.554718 2.225252 5.270474 5.169789 1.121651 7.390861 7.014046 8.287684 6.698651 5.692126 3.885182 3.784949 2.528965 2.504451 0.000000 2.054777 5.143674 3.770926 4.606534 8.438669 4.425107 5.763758 6.101872 3.277439 4.507139 7.604531 1.101280 5.886374 2.198518 7.226436 4.687812 6.060067 6.584626 5.935731 5.709088 8.078191 0.000000 2.123278 5.537240 2.473462 4.574549 7.443814 4.059137 5.035834 5.121558 2.585469 4.543009 6.539259 1.103964 6.511001 2.191581 7.632977 4.557864 5.169384 6.034505 5.140417 4.470081 6.910419 1.809429 0.000000 4.461285 2.123553 5.959769 2.455211 7.049259 4.058229 5.033237 5.424255 4.816848 2.579274 6.529687 5.646711 1.103942 6.774855 2.191824 4.316448 6.011614 4.953003 4.699502 6.001622 7.108119 5.410177 6.117230 0.000000 5.050594 2.055742 6.642388 3.763111 7.497222 4.432504 5.423125 6.225913 5.417222 3.276838 7.249572 6.330809 1.101360 7.143115 2.198260 4.237288 6.255297 5.115458 5.739009 6.910540 8.017645 6.165241 7.009773 1.810453 0.000000 3.445498 6.852057 4.161642 6.612598 9.272989 5.568848 6.686111 7.178096 4.208475 6.241364 8.566507 2.167643 7.889948 1.105793 9.205411 5.585008 6.553240 7.602755 7.373501 6.584927 9.088907 2.538666 2.554242 7.633164 8.075729 0.000000 2.802422 6.008251 2.878455 5.927803 7.784613 4.342341 5.268328 5.909983 3.057305 5.356156 7.209335 2.182651 7.268377 1.102814 8.437468 4.286216 4.961839 6.180764 6.310354 5.365634 7.835185 3.111729 2.516995 7.214115 7.529854 1.788081 0.000000 2.725821 5.611221 4.019905 5.932739 8.700481 4.644316 5.925291 6.745552 3.627407 5.294415 8.154239 2.183679 6.686804 1.103568 8.041406 4.371816 5.836604 6.673075 6.947956 6.408093 8.854377 2.551435 3.108254 6.606856 6.721567 1.789389 1.796866 0.000000 6.700337 3.445550 7.801257 4.165373 7.198069 5.550621 5.997169 6.363870 6.726645 4.206270 6.997742 8.028224 2.168659 9.072658 1.105722 5.693642 7.000398 5.453339 5.655103 7.237910 7.570472 7.910675 8.451006 2.557366 2.538533 10.011081 9.363304 8.852498 0.000000 6.230382 2.722815 7.048468 4.029770 6.012558 4.617479 4.860049 5.510866 6.015014 3.624270 6.045502 7.686822 2.183927 8.542265 1.103542 4.579636 5.745958 4.120532 5.074141 6.480179 6.807342 7.794097 8.133913 3.108433 2.552639 9.572592 8.650670 8.294954 1.789312 0.000000 5.791011 2.802300 6.458620 2.891513 5.523671 4.311606 4.489904 4.659677 5.524470 3.054302 5.239365 7.157531 2.182524 8.260677 1.102814 4.697199 5.545728 3.990886 3.932340 5.567721 5.784465 7.225347 7.408055 2.515673 3.111453 9.223541 8.409078 8.220506 1.787878 1.796064 0.000000 0.5581804 0.4110433 0.2588376 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= 179 179 179 179 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6790 LenP2D= 22105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.96D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -765.436954419035 -765.554659981526 -0.117705562491 -765.658853554866 -0.104193573341 -765.009289980563 0.649563574303 -765.763864396347 -0.754574415784 -765.808525728486 -0.044661332139 -765.821590320664 -0.013064592178 -765.821920403768 -0.000330083104 -765.821929483526 -0.000009079758 -765.821932945081 -0.000003461554 -765.821952908860 -0.000019963779 -765.821953053787 -0.000000144927 -765.821952992401 0.000000061386 -765.821953128991 -0.000000136590 -765.821953131937 -0.000000002946 -765.821953132187 -0.000000000251 -765.821953132210 -0.000000000023 -765.821953132230 -0.000000000020 -765.821953132 18 7.631657530314e+02 -3.892781499586e+03 1.313867394580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34943483e-01 1.45834564e+00 -4.68698591e-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 8 8 8 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 -0.012716366 0.009763447 -0.011981150 0.003157929 -0.002443868 -0.019033758 0.038993736 -0.034800639 0.047416243 -0.011334738 0.013074093 0.068862091 -0.026859527 -0.046558268 -0.046056846 0.003295291 -0.009858514 -0.014738761 -0.003130947 -0.008694511 -0.005862611 0.006549397 0.005762486 0.008706405 -0.033712537 0.024649427 -0.039659991 0.018267141 -0.009745633 -0.057817021 0.022724350 0.042776706 0.034483224 -0.002570805 0.010848892 0.000876703 -0.000288352 0.007676744 -0.007495473 0.009600850 -0.006566222 -0.001661175 -0.008128314 -0.005389959 0.006453385 -0.001524521 0.001798905 0.017542765 -0.001451380 0.002227663 0.001459910 0.003446349 0.001815786 0.001977276 0.000338230 -0.004565912 -0.000073510 -0.005898929 -0.003191050 -0.000628509 0.000648727 -0.002929911 0.012439002 0.007048417 0.000028109 0.003709224 0.002795809 0.001300281 0.000057336 -0.002699367 0.001037963 0.000217775 -0.005329022 0.002921828 0.004832668 0.003769452 0.004161067 0.001436656 -0.000347364 -0.000816650 0.002123969 -0.002165718 0.002227465 -0.004318886 -0.004065272 0.004021763 -0.000477152 0.000322480 -0.001386038 -0.004857605 0.001265000 0.000854551 0.002067813 0.068862091 0.017472560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.839437635582 -765.839465634246 -0.000027998664 -765.839465574036 0.000000060211 -765.839465764242 -0.000000190206 -765.839465836339 -0.000000072097 -765.839465849877 -0.000000013538 -765.839465850370 -0.000000000493 -765.839465850380 -0.000000000010 -765.839465850413 -0.000000000033 -765.839465850 9 7.622930829426e+02 -3.856863209620e+03 1.296507754122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85926 0.95109 0.90349 1.12274 1.05575 1.23532 0.33082 0.22053 0.45228 1.13243 0.85924 0.95424 0.89741 1.08059 1.16398 1.16405 0.28433 0.37528 0.34889 1.13253 0.85915 0.97600 0.85619 1.15499 1.19956 1.02325 0.31464 0.37411 0.34434 1.13253 0.85914 0.97548 0.85440 1.20115 1.10656 1.07050 0.41488 0.38690 0.24316 1.13257 0.85915 0.98043 0.86470 0.96714 1.15006 1.23981 0.33615 0.32281 0.35333 1.17424 0.81395 0.72123 0.67755 0.83620 0.88091 0.94170 0.06381 0.05327 0.15774 1.17427 0.81425 0.72257 0.64998 0.94688 0.84284 0.87475 0.21209 0.08285 0.07674 1.17422 0.81419 0.72516 0.64767 0.92776 0.89154 0.88011 0.21392 0.09535 0.10987 1.17465 0.81393 0.80465 0.26174 0.89088 0.79174 0.74630 0.07412 0.04458 0.15115 1.17466 0.81389 0.80548 0.25754 0.81926 0.78791 0.81995 0.08845 0.11775 0.05579 1.17471 0.81400 0.79925 0.47713 0.67090 0.84944 0.93231 0.15022 0.08980 0.10754 1.17445 0.81418 0.75175 0.60848 0.72285 0.91559 0.93315 0.05441 0.16427 0.12395 1.17445 0.81420 0.75158 0.60728 0.75569 0.83764 0.97921 0.04354 0.11651 0.18192 1.17423 0.81441 0.72778 0.67505 0.89093 0.93731 0.89115 0.16117 0.23151 0.15926 1.17423 0.81441 0.72783 0.67560 0.87590 0.90839 0.93522 0.13814 0.18808 0.22577 0.50449 0.20991 0.51021 0.24466 0.50946 0.25007 0.49935 0.22755 0.50074 0.22240 0.51124 0.31716 0.51560 0.25614 0.51046 0.25387 0.51006 0.25294 0.51579 0.25696 0.50672 0.27251 0.50835 0.24242 0.50843 0.26231 0.50670 0.27344 0.50830 0.26112 0.50856 0.24349 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 O O O 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 -0.263677 -0.260454 -0.234744 -0.244708 -0.206159 -0.320609 -0.397219 -0.479789 0.246253 0.259314 -0.065313 -0.263084 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AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000088096 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5673.inp" -scrdir="/scratch/" chk=000088096-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088096 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000184 0.000042 0.109686 0.030915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227287e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.2229212589 182 424 182 58 58 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 31 31 31 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544786 0.000000 2.331653 4.722656 0.000000 3.261731 2.334477 3.951378 0.000000 6.557713 5.715710 5.169815 5.200737 0.000000 2.397672 2.398860 2.485254 2.481362 4.408842 0.000000 3.778210 3.398782 2.897356 3.186444 2.879522 1.554567 0.000000 4.361177 4.286546 3.115501 3.173600 2.461773 2.608033 1.540013 0.000000 1.389437 3.547024 1.251396 3.061022 5.267631 1.534389 2.566271 3.133019 0.000000 2.798270 1.391328 3.607799 1.253410 4.983254 1.530332 2.547738 3.140789 2.527567 0.000000 5.856664 5.407322 4.422659 4.426468 1.256212 3.947629 2.554263 1.513418 4.586922 4.431942 0.000000 1.499101 4.997702 2.782207 4.470603 7.675255 3.801115 5.025377 5.405276 2.462418 4.230666 6.879863 0.000000 4.640689 1.499667 6.006816 2.776945 6.640294 3.798192 4.671802 5.298465 4.833904 2.460092 6.306535 5.976413 0.000000 2.492235 5.830791 3.346988 5.735245 8.336080 4.518772 5.674488 6.284953 3.231773 5.250358 7.686177 1.530634 6.943092 0.000000 5.835444 2.491382 6.802020 3.353668 6.235080 4.497280 4.909418 5.364413 5.744071 3.229093 6.045491 7.226117 1.530695 8.227727 0.000000 2.679615 2.354009 3.095913 3.308482 4.947200 1.106242 2.175274 3.535884 2.131768 2.129765 4.721506 4.075695 3.853129 4.484500 4.644264 0.000000 4.091825 4.233810 2.795283 4.201860 2.990294 2.167105 1.104720 2.167852 2.793019 3.482714 2.879853 5.182046 5.606186 5.562366 5.900227 2.458880 0.000000 4.568528 3.245784 3.978849 3.485624 2.641025 2.177700 1.105537 2.175972 3.505523 2.770091 2.707402 5.924491 4.397933 6.552851 4.365177 2.479182 1.769414 0.000000 4.346336 3.963684 3.573260 2.405317 3.147077 2.800867 2.206053 1.111105 3.358500 2.760423 2.130569 5.414332 4.723966 6.505585 4.740504 3.827971 3.098699 2.646080 0.000000 4.159095 4.939711 2.490800 3.612482 3.181456 2.953452 2.192916 1.108988 2.903747 3.669017 2.136208 4.938073 6.005995 5.792687 6.253846 3.915231 2.465764 3.094419 1.759925 0.000000 6.497901 6.238283 4.978179 4.921410 2.064364 4.820553 3.554718 2.225252 5.270475 5.169789 1.121652 7.390861 7.014046 8.287683 6.698652 5.692127 3.885182 3.784949 2.528964 2.504451 0.000000 2.054777 5.143674 3.770925 4.606533 8.438668 4.425107 5.763758 6.101871 3.277438 4.507138 7.604530 1.101279 5.886374 2.198518 7.226435 4.687811 6.060066 6.584626 5.935731 5.709088 8.078191 0.000000 2.123277 5.537240 2.473461 4.574549 7.443813 4.059137 5.035834 5.121557 2.585469 4.543008 6.539258 1.103964 6.511000 2.191581 7.632977 4.557864 5.169384 6.034505 5.140417 4.470080 6.910419 1.809429 0.000000 4.461286 2.123554 5.959769 2.455211 7.049259 4.058230 5.033237 5.424255 4.816849 2.579275 6.529687 5.646711 1.103943 6.774856 2.191825 4.316449 6.011615 4.953004 4.699502 6.001622 7.108120 5.410177 6.117230 0.000000 5.050595 2.055742 6.642387 3.763111 7.497222 4.432504 5.423125 6.225913 5.417223 3.276838 7.249572 6.330809 1.101360 7.143115 2.198260 4.237288 6.255297 5.115458 5.739010 6.910540 8.017645 6.165241 7.009773 1.810454 0.000000 3.445498 6.852057 4.161642 6.612598 9.272989 5.568849 6.686111 7.178096 4.208475 6.241364 8.566507 2.167643 7.889949 1.105793 9.205411 5.585008 6.553240 7.602754 7.373501 6.584927 9.088907 2.538667 2.554242 7.633165 8.075729 0.000000 2.802422 6.008251 2.878455 5.927803 7.784613 4.342341 5.268328 5.909983 3.057305 5.356155 7.209335 2.182651 7.268377 1.102814 8.437468 4.286216 4.961839 6.180764 6.310355 5.365634 7.835185 3.111729 2.516994 7.214115 7.529854 1.788081 0.000000 2.725821 5.611220 4.019905 5.932739 8.700481 4.644316 5.925291 6.745552 3.627406 5.294415 8.154238 2.183678 6.686803 1.103568 8.041406 4.371815 5.836603 6.673075 6.947956 6.408092 8.854377 2.551435 3.108254 6.606857 6.721567 1.789389 1.796866 0.000000 6.700337 3.445551 7.801257 4.165373 7.198069 5.550621 5.997169 6.363870 6.726646 4.206271 6.997742 8.028224 2.168660 9.072658 1.105722 5.693642 7.000398 5.453340 5.655103 7.237910 7.570473 7.910675 8.451006 2.557366 2.538533 10.011082 9.363305 8.852498 0.000000 6.230382 2.722815 7.048468 4.029770 6.012558 4.617478 4.860048 5.510866 6.015014 3.624271 6.045501 7.686822 2.183926 8.542265 1.103541 4.579636 5.745958 4.120533 5.074141 6.480179 6.807342 7.794096 8.133912 3.108433 2.552638 9.572592 8.650670 8.294954 1.789311 0.000000 5.791010 2.802300 6.458620 2.891512 5.523672 4.311605 4.489903 4.659676 5.524470 3.054302 5.239364 7.157530 2.182524 8.260677 1.102814 4.697199 5.545727 3.990886 3.932340 5.567720 5.784465 7.225346 7.408055 2.515673 3.111453 9.223540 8.409078 8.220506 1.787878 1.796063 0.000000 C10H16O5 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 0 200.10399999999993 AuxInfo=1/0/N:14,15,12,13,8,7,11,6,9,10,5,3,4,1,2/E:(1,2)(3,4)(9,10)(12,13)(14,15)/CRV:7.3,9.3,10.3,11.1,12.1,13.1/rA:31OOO1O1O1CCCC3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s3s6;s2s4s6;s5s8;s1;s2;s12;s13;s6;s7;s7;s8;s8;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5581804 0.4110434 0.2588376 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= 7503 NPrTT= 38038 LenC2= 6790 LenP2D= 22105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.96D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -765.444818729090 -765.548810019066 -0.103991289976 -765.637462181916 -0.088652162850 -764.985497980760 0.651964201156 -765.792161468595 -0.806663487835 -765.813293959243 -0.021132490648 -765.838718403840 -0.025424444597 -765.839397259701 -0.000678855862 -765.839407767390 -0.000010507688 -765.839422398330 -0.000014630941 -765.839384120285 0.000038278045 -765.839384171607 -0.000000051322 -765.839384277726 -0.000000106119 -765.839384395696 -0.000000117970 -765.839384415043 -0.000000019347 -765.839384415610 -0.000000000568 -765.839384415613 -0.000000000003 -765.839384415614 -0.000000000001 -765.839384416 18 7.622934675980e+02 -3.856863844069e+03 1.296508070796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.49D-15 1.04D-09 XBig12= 1.49D+02 4.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.49D-15 1.04D-09 XBig12= 1.14D+02 2.77D+00. 93 vectors produced by pass 2 Test12= 7.49D-15 1.04D-09 XBig12= 2.81D-01 4.70D-02. 93 vectors produced by pass 3 Test12= 7.49D-15 1.04D-09 XBig12= 1.17D-04 7.93D-04. 54 vectors produced by pass 4 Test12= 7.49D-15 1.04D-09 XBig12= 8.48D-09 7.92D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.04D-09 XBig12= 5.91D-13 6.23D-08. 3 vectors produced by pass 6 Test12= 7.49D-15 1.04D-09 XBig12= 1.91D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.458 1.377 130.726 4.902 -2.355 102.024 186.624 1.675 216.629 19.081 -7.636 202.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.500S Thu Oct 5 04:36:18 2017 -18.81541 -18.81469 -18.77359 -18.76995 -18.76290 -10.04211 -10.04036 -9.98556 -9.96449 -9.96290 -9.94462 -9.91299 -9.90397 -9.90092 -9.90001 -1.02082 -1.01409 -0.95354 -0.94219 -0.93924 -0.75963 -0.71215 -0.70830 -0.68013 -0.61063 -0.60598 -0.57139 -0.52232 -0.50738 -0.49396 -0.47894 -0.45192 -0.44191 -0.42666 -0.42382 -0.41882 -0.41023 -0.40256 -0.39109 -0.39031 -0.37126 -0.36396 -0.36012 -0.35336 -0.34819 -0.33967 -0.33600 -0.32765 -0.32163 -0.31726 -0.30502 -0.30239 -0.29943 -0.26843 -0.26304 -0.24097 -0.23531 -0.20219 -0.06960 -0.06284 -0.05345 0.03880 0.05045 0.07729 0.08939 0.09255 0.09724 0.09919 0.11476 0.12114 0.12823 0.13527 0.13715 0.14436 0.15298 0.15638 0.15964 0.16195 0.17563 0.17723 0.18365 0.18912 0.19085 0.19422 0.20235 0.20946 0.21598 0.21969 0.24000 0.24617 0.25524 0.25707 0.26428 0.26998 0.27153 0.28193 0.29096 0.29546 0.30148 0.30574 0.31146 0.34371 0.35152 0.35468 0.36249 0.37814 0.39618 0.40027 0.40835 0.41689 0.43621 0.44152 0.45136 0.46542 0.48811 0.51284 0.52147 0.52873 0.54004 0.55038 0.57070 0.59002 0.65161 0.67680 0.69876 0.72019 0.73217 0.74262 0.78398 0.79580 0.81857 0.82933 0.84949 0.86145 0.86205 0.87544 0.88167 0.89331 0.90853 0.92339 0.93245 0.94937 0.99947 1.00736 1.01167 1.03911 1.05880 1.06997 1.07383 1.07917 1.08038 1.10001 1.10623 1.12104 1.14299 1.17320 1.22693 1.24344 1.27481 1.30387 1.34744 1.45795 1.62075 1.66357 1.70751 1.73485 1.75725 22.35062 22.43574 22.47483 22.47823 22.48695 22.57863 22.60558 22.60671 22.64186 22.67373 41.49332 41.49783 41.50533 41.54716 41.55942 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 O O O 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 -0.263693 -0.260479 -0.234835 -0.244707 -0.206179 -0.320629 -0.397059 -0.479736 0.246409 0.259330 -0.065276 -0.262990 -0.262076 -0.662876 -0.663496 0.285593 0.245096 0.240377 0.273057 0.276811 0.171578 0.228248 0.235616 0.237024 0.227258 0.220780 0.249242 0.229290 0.219861 0.230562 0.247901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O C C C C C C C C C C -0.263693 -0.260479 -0.234835 -0.244707 -0.206179 -0.035036 0.088414 0.070131 0.246409 0.259330 0.106302 0.200873 0.202206 0.036436 0.034828 0.00000 9.65580342e-01 1.43876420e+00 2.02863843e-01 1.36458414e+02 1.37672220e+00 1.30725799e+02 4.90208045e+00 -2.35509124e+00 1.02024348e+02 -14.5080 -8.7609 -2.8821 -0.0007 0.0001 0.0008 4.7830 20.3416 36.5341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5087 19.8676 36.4141 51.1745 54.0895 81.0556 99.0948 105.0280 126.9388 142.3148 180.6411 181.3889 202.3332 208.4568 240.4306 262.1478 291.5709 322.2641 340.8455 401.4110 441.1616 484.9369 559.6229 639.6406 662.7067 679.4453 725.5613 740.4053 773.1914 802.2974 816.6623 828.9292 836.1481 854.9827 919.1226 929.9191 1001.8090 1012.6646 1031.8383 1066.7783 1093.8844 1094.6798 1096.1404 1117.5706 1155.9667 1156.9629 1160.2979 1178.2415 1233.1592 1269.3513 1276.4393 1277.6780 1301.3226 1319.6615 1353.6502 1356.7719 1366.1367 1380.6284 1390.5292 1391.7265 1439.3890 1456.8941 1457.1759 1462.0068 1463.6477 1463.8890 1483.9289 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