Gaussian 09 GINC-KIMIK2027 CBGUSER 000291205 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.1696999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,12,10,11,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:36OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4s6;s2s5s7;s1;s2;s3s10s11;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17371.inp" -scrdir="/scratch/" chk=000291205.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291205 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 7 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 10 9 11 12 8 9 8 9 12 13 25 12 14 26 15 17 16 18 19 27 20 28 21 29 22 30 23 31 24 32 23 33 24 34 35 36 1.433 1.4543 1.4236 1.4625 1.1992 1.2021 1.2076 1.1943 1.1941 1.5414 1.5046 1.1244 1.5435 1.5051 1.1166 1.4032 1.4018 1.4029 1.4024 1.3967 1.0899 1.3966 1.0901 1.398 1.0925 1.3975 1.0936 1.3998 1.0898 1.4 1.0892 1.398 1.09 1.3982 1.0898 1.0897 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 9 1 1 4 2 2 5 1 1 1 12 12 13 2 2 2 12 12 14 3 3 10 10 10 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 4 6 6 5 7 7 12 13 25 13 25 25 12 14 26 14 26 26 10 11 11 15 17 17 16 18 18 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 117.1301 116.165 116.3624 110.5127 133.1125 115.9493 111.5384 132.5118 106.5717 104.772 110.2829 114.1291 108.442 112.4166 108.4919 103.4117 108.7834 111.0342 111.8453 112.8301 122.1139 123.245 114.6073 119.6942 120.0175 120.288 119.7614 119.8173 120.4198 119.6085 120.6043 119.7857 119.5018 120.5654 119.9298 119.7324 119.7988 120.4651 119.6729 119.6461 120.6808 120.2085 119.8367 119.9528 120.2227 119.8377 119.9394 120.0992 119.7743 120.1264 120.0625 119.7943 120.1432 120.0585 119.9216 120.0187 120.1189 119.9114 119.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 8 8 8 11 11 9 9 9 6 7 1 1 13 13 25 25 1 1 12 12 25 25 2 2 14 14 26 26 2 2 12 12 26 26 10 10 17 17 10 10 15 15 11 11 18 18 11 11 16 16 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 2 2 2 2 2 4 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 10 10 10 9 9 11 11 11 8 9 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 6 12 13 25 5 7 12 14 26 1 2 3 11 3 11 3 11 15 17 15 17 15 17 3 10 3 10 3 10 16 18 16 18 16 18 19 27 19 27 21 29 21 29 20 28 20 28 22 30 22 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 36 4.5764 -176.5333 97.2441 -141.4535 -20.2623 1.3962 -178.3834 -80.5667 161.4754 41.3156 178.5763 -179.7219 -26.569 155.4816 -141.706 40.3446 92.1485 -85.801 138.1875 -41.6114 -105.6246 74.5766 18.4133 -161.3856 -37.7851 140.1381 75.2093 -106.8674 -157.7759 20.1474 -130.0369 49.5343 113.7931 -66.6357 -12.6796 166.8915 179.3978 -1.056 -0.8039 178.7423 -179.7668 0.9332 0.4356 -178.8644 179.717 -0.9159 0.1485 179.5156 -179.3765 0.495 0.1917 -179.9368 0.5541 -179.9486 -178.9959 0.5015 -0.3821 179.8041 -179.7533 0.4329 0.1846 -179.6998 179.4799 -0.4046 -0.2993 179.7466 179.8305 -0.1236 0.0618 179.6574 -179.435 0.1606 0.2763 -179.7181 -179.9101 0.0955 -0.4337 179.9711 179.4503 -0.1449 0.0673 -179.9382 -179.9787 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 12456 LenP2D= 39955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00359 0.00495 0.00685 0.00749 0.00923 0.01506 0.01527 0.01888 0.02043 0.02064 0.02085 0.02091 0.02095 0.02099 0.02102 0.02104 0.02107 0.02109 0.02111 0.02114 0.02117 0.02118 0.02121 0.02135 0.02568 0.03067 0.03202 0.03766 0.05479 0.05832 0.06507 0.06742 0.08568 0.08644 0.15861 0.15993 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16024 0.17183 0.18242 0.19280 0.21126 0.21404 0.22000 0.22004 0.22011 0.22030 0.23499 0.23646 0.24336 0.24603 0.25035 0.25092 0.25231 0.25519 0.25710 0.26607 0.27620 0.28632 0.29714 0.31232 0.31863 0.31937 0.32870 0.34477 0.34530 0.34810 0.34819 0.34835 0.34836 0.34849 0.34857 0.34879 0.34908 0.36185 0.37784 0.40877 0.41538 0.41694 0.41737 0.41822 0.42099 0.45335 0.45373 0.45502 0.45857 0.45878 0.46012 0.46126 0.47324 0.79415 1.00160 1.04334 1.06913 1.07907 RFO step: Lambda=-3.27808126D-07. 1 2 3 0.00297551 0.00000216 0.00000000 0.00000117 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.92695 2.79760 2.90113 2.82791 2.35948 2.39141 2.40572 2.36565 2.36557 2.92997 2.87074 2.09501 2.93172 2.87338 2.08672 2.67607 2.68001 2.67628 2.67992 2.66971 2.07281 2.66684 2.07207 2.66472 2.07023 2.66625 2.06925 2.67238 2.06979 2.67281 2.06960 2.67410 2.06928 2.67404 2.06957 2.07019 2.07039 1.96677 1.95145 2.03880 1.95001 2.29350 2.03342 1.96756 2.28207 1.91984 1.84262 1.91508 1.98734 1.86126 1.93796 1.92212 1.82066 1.89970 1.96307 1.92066 1.93457 2.13644 2.13394 2.01280 2.09943 2.09329 2.09046 2.08978 2.09918 2.09402 2.09659 2.09331 2.09324 2.09533 2.09316 2.09465 2.09434 2.09028 2.09852 2.09036 2.08839 2.10442 2.09425 2.09212 2.09675 2.09462 2.09180 2.09676 2.09744 2.09111 2.09463 2.09882 2.08964 2.09473 2.09320 2.09449 2.09548 2.09319 2.09456 2.09543 0.19615 -2.98534 1.27710 -2.85482 -0.76524 -0.03372 3.12338 -1.15728 3.01556 0.94968 3.09217 -3.12272 -0.18464 2.95712 -2.24864 0.89312 1.89100 -1.25043 2.12907 -1.00922 -2.04634 1.09855 0.05465 -3.08364 -0.70805 2.43337 1.31460 -1.82716 -2.80238 0.33904 -1.99447 1.12537 2.20590 -0.95745 0.04742 -3.11593 3.13199 -0.02003 -0.01290 3.11827 3.14147 0.01045 0.00316 -3.12786 3.12754 -0.02342 0.00763 3.13986 -3.12203 0.01323 -0.00225 3.13301 0.01141 3.14066 -3.11976 0.00949 -0.00722 3.13823 -3.13944 0.00601 0.00806 -3.13707 3.13903 -0.00610 -0.00354 3.13517 -3.13874 -0.00003 -0.00017 3.13419 -3.12939 0.00498 0.00144 -3.13683 3.13916 0.00090 -0.00957 3.13925 3.13556 0.00120 0.00396 -3.14096 -3.13475 0.00352 -0.00023 0.00009 -0.00013 0.00004 0.00004 -0.00006 -0.00004 -0.00015 -0.00021 -0.00003 0.00001 -0.00003 -0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00005 -0.00010 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00002 0.00008 -0.00001 -0.00004 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00131 -0.00135 -0.00120 -0.00124 -0.00139 -0.00143 0.00024 0.00022 -0.00014 -0.00015 -0.00031 -0.00023 0.00006 0.00015 -0.00007 -0.00003 -0.00002 0.00001 0.00007 0.00002 0.00003 -0.00002 0.00011 0.00001 0.00012 0.00002 -0.00001 -0.00005 -0.00004 -0.00009 0.00004 0.00001 -0.00004 -0.00007 -0.00001 0.00001 0.00004 0.00007 0.00000 -0.00011 0.00010 0.00000 0.00003 0.00003 0.00007 0.00007 -0.00007 0.00003 -0.00004 0.00006 -0.00001 -0.00002 -0.00004 -0.00004 2.92596 2.79793 2.90058 2.82810 2.35945 2.39142 2.40566 2.36558 2.36544 2.92982 2.87072 2.09494 2.93173 2.87347 2.08667 2.67611 2.68000 2.67626 2.67998 2.66971 2.07285 2.66687 2.07211 2.66476 2.07024 2.66623 2.06928 2.67245 2.06980 2.67286 2.06962 2.67413 2.06931 2.67408 2.06959 2.07021 2.07041 1.96688 1.95127 2.03889 1.95011 2.29331 2.03341 1.96753 2.28212 1.91979 1.84248 1.91506 1.98775 1.86126 1.93774 1.92218 1.82047 1.89972 1.96293 1.92087 1.93459 2.13641 2.13390 2.01288 2.09936 2.09336 2.09046 2.08991 2.09901 2.09406 2.09661 2.09329 2.09324 2.09529 2.09322 2.09464 2.09433 2.09030 2.09851 2.09036 2.08834 2.10447 2.09424 2.09213 2.09675 2.09464 2.09175 2.09678 2.09747 2.09107 2.09464 2.09881 2.08963 2.09474 2.09317 2.09452 2.09548 2.09318 2.09460 2.09540 0.19544 -2.98607 1.27567 -2.85587 -0.76664 -0.03439 3.12226 -1.15764 3.01544 0.94963 3.09216 -3.12325 -0.18429 2.95681 -2.24834 0.89276 1.89131 -1.25078 2.12945 -1.00847 -2.04588 1.09940 0.05525 -3.08267 -0.70981 2.43227 1.31257 -1.82852 -2.80434 0.33775 -1.99577 1.12402 2.20470 -0.95869 0.04603 -3.11736 3.13223 -0.01980 -0.01304 3.11811 3.14116 0.01022 0.00322 -3.12771 3.12747 -0.02345 0.00761 3.13987 -3.12196 0.01324 -0.00222 3.13299 0.01152 3.14066 -3.11963 0.00951 -0.00723 3.13818 -3.13948 0.00592 0.00810 -3.13706 3.13899 -0.00617 -0.00355 3.13519 -3.13870 0.00004 -0.00018 3.13409 -3.12929 0.00497 0.00147 -3.13680 3.13923 0.00097 -0.00964 3.13928 3.13552 0.00126 0.00394 -3.14098 -3.13479 0.00348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000034 0.009382 0.002975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.711662e-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 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 6 7 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 10 9 11 12 8 9 8 9 12 13 25 12 14 26 15 17 16 18 19 27 20 28 21 29 22 30 23 31 24 32 23 33 24 34 35 36 1.5489 1.4804 1.5352 1.4965 1.2486 1.2655 1.2731 1.2518 1.2518 1.5505 1.5191 1.1086 1.5514 1.5205 1.1042 1.4161 1.4182 1.4162 1.4182 1.4127 1.0969 1.4112 1.0965 1.4101 1.0955 1.4109 1.095 1.4142 1.0953 1.4144 1.0952 1.4151 1.095 1.415 1.0952 1.0955 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 9 1 1 4 2 2 5 1 1 1 12 12 13 2 2 2 12 12 14 3 3 10 10 10 15 11 11 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 4 6 6 5 7 7 12 13 25 13 25 25 12 14 26 14 26 26 10 11 11 15 17 17 16 18 18 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 24 32 32 23 33 33 24 34 34 21 35 35 22 36 36 112.6877 111.8101 116.8145 111.7273 131.4078 116.5066 112.733 130.7529 109.9985 105.5743 109.7258 113.8663 106.6423 111.0368 110.1293 104.3161 108.8449 112.4754 110.0459 110.843 122.4091 122.2658 115.3251 120.2887 119.9365 119.7746 119.7355 120.2742 119.9785 120.1257 119.938 119.9337 120.0537 119.9294 120.0147 119.9967 119.7639 120.2365 119.7686 119.6559 120.5745 119.9916 119.8699 120.1347 120.0131 119.8511 120.1355 120.1746 119.8118 120.0134 120.2535 119.7273 120.019 119.9312 120.0055 120.062 119.9309 120.0097 120.0591 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 8 8 8 11 11 9 9 9 6 7 1 1 13 13 25 25 1 1 12 12 25 25 2 2 14 14 26 26 2 2 12 12 26 26 10 10 17 17 10 10 15 15 11 11 18 18 11 11 16 16 13 13 27 27 14 14 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 18 18 34 1 1 1 1 1 2 2 2 2 2 4 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 10 10 10 9 9 11 11 11 8 9 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 6 12 13 25 5 7 12 14 26 1 2 3 11 3 11 3 11 15 17 15 17 15 17 3 10 3 10 3 10 16 18 16 18 16 18 19 27 19 27 21 29 21 29 20 28 20 28 22 30 22 30 23 31 23 31 24 32 24 32 23 33 23 33 24 34 24 34 21 35 21 35 22 36 22 36 19 35 19 35 20 36 20 11.2388 -171.0471 73.1725 -163.569 -43.8452 -1.9317 178.9564 -66.3075 172.7791 54.4127 177.1683 -178.9187 -10.5791 169.4307 -128.8377 51.1721 108.3461 -71.6441 121.9867 -57.8242 -117.2466 62.9425 3.1312 -176.6797 -40.5685 139.4218 75.3213 -104.6885 -160.5647 19.4255 -114.2746 64.4789 126.3888 -54.8578 2.7171 -178.5295 179.4499 -1.1476 -0.7389 178.6636 179.993 0.5988 0.1811 -179.213 179.1946 -1.342 0.4374 179.9008 -178.8792 0.758 -0.1288 179.5084 0.6536 179.9464 -178.749 0.5438 -0.4139 179.8071 -179.8768 0.3442 0.4618 -179.7407 179.853 -0.3495 -0.2027 179.6321 -179.8366 -0.0017 -0.01 179.5761 -179.3008 0.2853 0.0825 -179.727 179.8609 0.0514 -0.5484 179.8657 179.6545 0.0686 0.2267 -179.9639 -179.6077 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,12,10,11,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:36OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4s6;s2s5s7;s1;s2;s3s10s11;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.828333 0.000000 2.677518 2.798573 0.000000 2.242444 5.371403 3.431259 0.000000 4.856214 2.233755 3.656320 4.629046 0.000000 2.163169 6.515976 3.950054 2.198576 6.388319 0.000000 6.338927 2.168161 4.281590 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6.718603 5.179619 5.956744 4.456781 4.317517 2.548992 3.087810 4.424066 1.418154 5.389569 2.454380 4.140606 0.000000 4.662536 6.154139 5.957590 6.265818 5.964067 6.885747 7.867336 6.012165 6.642660 3.844388 4.748164 4.828108 2.451416 4.884773 1.412747 4.393460 2.829489 5.996773 0.000000 6.560951 4.593209 5.511080 7.920309 6.361033 8.638801 6.810087 7.764370 5.994849 5.507442 3.839082 4.858062 4.841316 2.449313 5.205701 1.411229 4.417850 2.831627 5.169610 0.000000 4.237369 6.171234 5.285604 6.417393 6.647854 6.394176 8.250469 5.784802 7.047941 3.839481 4.691275 4.485741 2.449349 4.309733 2.826423 4.022593 1.410108 4.912557 2.449342 4.386961 0.000000 6.220143 4.257357 4.495202 7.450025 6.387364 7.856149 6.421708 7.185153 5.777213 5.507764 3.842503 4.421745 5.346490 2.447189 6.243364 2.826328 4.766710 1.410918 6.586133 2.449504 5.217110 0.000000 4.957715 6.619599 6.162854 6.921784 6.836433 7.177119 8.577776 6.452826 7.358246 4.349546 5.151108 5.171588 2.830427 4.910787 2.448071 4.337625 2.448831 5.789010 1.414162 4.774743 1.415075 6.123876 0.000000 6.869015 4.926624 5.507706 8.258356 6.959061 8.744688 7.145285 8.002582 6.438306 6.016562 4.348374 5.157664 5.525704 2.827980 6.166827 2.447218 4.889999 2.450472 6.227418 1.414388 4.977556 1.415041 5.670553 0.000000 2.128058 3.870496 3.062923 2.373584 2.731603 3.856743 4.875839 2.644335 3.689811 1.108630 2.926693 2.148861 2.178514 4.159801 2.638746 4.834394 3.465528 5.065104 4.048844 6.138506 4.626830 6.321999 4.860763 6.782902 0.000000 4.100782 2.127506 3.316316 4.535905 2.504346 6.039194 3.868495 4.865123 2.695087 2.649979 1.104244 2.191029 2.853555 2.173979 3.105804 2.623879 3.727709 3.464152 4.097179 4.032823 4.590129 4.620837 4.744249 4.849085 2.656330 0.000000 3.788965 5.106078 5.042390 4.634828 4.199168 5.810119 6.337567 4.743158 5.132842 2.753599 3.921296 3.869975 2.181497 4.725102 1.096883 4.690366 3.446069 5.950167 2.178421 5.884631 3.923166 6.929651 3.441583 6.903997 2.378954 3.101493 0.000000 5.617031 3.694629 4.964406 6.684873 4.800719 7.808140 5.710434 6.749688 4.735367 4.288722 2.742685 3.944516 3.636626 2.181183 3.602619 1.096491 3.852717 3.447582 3.774121 2.177601 4.022259 3.922815 3.980750 3.441072 4.605358 2.359072 4.023023 0.000000 2.779986 5.123496 3.458109 4.998130 5.731007 4.726569 7.135755 4.225414 6.002705 2.744614 3.779224 3.042546 2.180371 3.571191 3.443336 4.030488 1.095520 3.768510 3.924989 4.592748 2.178165 4.368593 3.442855 4.746345 3.819230 4.134132 4.349609 4.406742 0.000000 4.877396 2.893330 2.566356 5.640511 4.860148 6.164920 4.845080 5.490741 4.226411 4.286841 2.750419 2.891014 4.727003 2.178734 5.835237 3.443995 4.530114 1.095000 6.617535 3.926594 5.507061 2.182068 6.476287 3.445929 5.023935 3.819842 6.319194 4.348486 3.980636 0.000000 5.577985 6.831016 6.896783 6.978697 6.468579 7.735986 8.396382 6.833870 7.205175 4.721001 5.512176 5.721921 3.442733 5.701961 2.176412 5.071380 3.924755 6.898639 1.095283 5.820381 3.442928 7.465342 2.180530 6.993049 4.730590 4.715119 2.505592 4.284644 5.020241 7.559057 0.000000 7.341901 5.488496 6.518799 8.765041 7.114919 9.504181 7.630659 8.612310 6.815088 6.256800 4.713854 5.773758 5.406360 3.440812 5.535212 2.174763 4.973310 3.926812 5.238929 1.095185 4.653471 3.443006 4.790778 2.180661 6.828150 4.712216 6.214409 2.504850 5.297109 5.021774 5.732760 0.000000 4.942082 6.856534 5.844444 7.221485 7.559642 6.950375 9.024505 6.479130 7.858080 4.715166 5.423318 5.203782 3.440862 4.805787 3.921428 4.487414 2.173192 5.153783 3.441730 4.532811 1.095016 5.196307 2.179829 4.897659 5.594176 5.460399 5.018134 4.663963 2.506179 5.763099 4.348225 4.745786 0.000000 6.798432 4.984931 4.947078 8.002464 7.157895 8.214042 7.007369 7.671447 6.473344 6.260271 4.720115 5.115965 6.197017 3.439005 7.194978 3.921480 5.519008 2.173136 7.552979 3.442091 5.987207 1.095169 7.006652 2.179985 7.121839 5.590414 7.901308 5.017969 4.952810 2.510976 8.467678 4.348528 5.832675 0.000000 6.014961 7.563143 7.210253 8.005697 7.852905 8.195312 9.551364 7.515799 8.348219 5.445044 6.119912 6.232190 3.925926 5.739493 3.440626 4.982189 3.440863 6.574130 2.179321 5.183089 2.180751 6.727985 1.095499 6.090732 5.935994 5.690087 4.346123 4.601437 4.347489 7.337397 2.511878 4.983691 2.511580 7.585746 0.000000 7.827738 5.980880 6.515032 9.304061 8.048992 9.676151 8.157727 8.992704 7.500106 7.041715 5.443959 6.219408 6.468749 3.923583 7.075693 3.439703 5.705422 3.442361 6.990643 2.179657 5.611366 2.180776 6.291184 1.095604 7.837810 5.923816 7.860498 4.345734 5.533594 4.351196 7.717607 2.512184 5.351799 2.511723 6.558771 0.000000 0.2629198 0.2175829 0.1555948 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= 255 255 255 255 255 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 12428 LenP2D= 39648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.43D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 253 254 254 256 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1212.39638204501 -1211.43752381654 0.958858228473 -1209.75194476160 1.685579054936 -1212.62287448626 -2.870929724652 -1213.03851697153 -0.415642485276 -1213.03455344146 0.003963530075 -1213.08717403056 -0.052620589100 -1213.09252595062 -0.005351920060 -1213.09350032852 -0.000974377908 -1213.09367711387 -0.000176785346 -1213.09370976253 -0.000032648659 -1213.09372696173 -0.000017199204 -1213.09373012388 -0.000003162149 -1213.09386131941 -0.000131195528 -1213.09386090077 0.000000418643 -1213.09386148410 -0.000000583334 -1213.09386184170 -0.000000357596 -1213.09386212777 -0.000000286069 -1213.09386214609 -0.000000018323 -1213.09386214705 -0.000000000955 -1213.09386214709 -0.000000000042 -1213.09386214711 -0.000000000022 -1213.09386214711 0.000000000002 -1213.09386215 23 1.209784262367e+03 -7.043178350642e+03 2.517770482904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84849692e-01 2.46933273e+00 1.02872478e+00 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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014458183 0.039627448 -0.003557259 0.022238601 0.027986048 -0.033538891 0.007147224 -0.038704008 -0.064184112 0.008158822 -0.080096625 0.063550664 -0.080916192 -0.005074531 0.062560858 -0.062793183 0.000090635 -0.078031116 0.072354658 -0.069750326 -0.000526241 0.024732865 0.032829363 0.005028216 -0.000120023 0.030703634 -0.026809474 -0.000992663 -0.001680001 0.006843753 -0.003156309 0.003037457 0.009653784 -0.006870286 0.029601677 0.065816592 0.000453311 -0.008509457 0.005025480 -0.005077424 0.001625122 0.007016848 0.000428940 -0.004346247 0.002578488 -0.002460500 0.000928841 0.005481926 -0.000213496 0.000921299 -0.009895091 -0.000557547 -0.010048196 -0.006724710 0.000752542 0.002515021 0.012015457 0.000379842 0.009513390 0.004327839 -0.001508603 0.006393101 -0.008218446 0.003943309 -0.003456380 -0.008739070 -0.000241383 0.010233017 0.005770962 0.004480048 0.009538450 -0.004125442 0.003809811 0.006839433 -0.005872639 0.000110070 0.000702581 -0.009946829 0.000076862 -0.004287270 0.002131860 -0.001688535 -0.000278333 0.003559292 -0.000074328 0.000113281 -0.001201356 0.000276977 -0.000432123 -0.000452618 -0.000124285 0.000475543 0.003831209 -0.000026630 0.003748278 0.001944431 -0.000175248 0.002803672 -0.002047919 0.001733055 -0.000459260 -0.003142885 -0.000311290 0.003600276 0.001697088 0.001772806 0.003295188 -0.001820649 0.080916192 0.023833883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1213.13933785530 -1213.13941482774 -0.000076972432 -1213.13941341918 0.000001408555 -1213.13943365487 -0.000020235688 -1213.13942445196 0.000009202906 -1213.13943431785 -0.000009865891 -1213.13943420159 0.000000116263 -1213.13943381688 0.000000384709 -1213.13943458564 -0.000000768761 -1213.13943459490 -0.000000009256 -1213.13943459508 -0.000000000178 -1213.13943459509 -0.000000000016 -1213.13943460 12 1.207812249130e+03 -6.984209987526e+03 2.490010655540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353248. IVT= 230878 IEndB= 230878 NGot= 939524096 MDV= 327475529 LenX= 327475529 LenY= 327405392 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.855662 -18.850937 -18.850498 -18.845424 -18.843992 -18.843660 -18.801184 -14.268222 -14.261568 -10.030059 -10.003246 -9.999527 -9.950678 -9.947638 -9.936676 -9.933579 -9.933255 -9.932272 -9.931953 -9.931043 -9.929267 -9.928338 -9.926746 -9.926322 -1.174532 -1.167858 -1.022956 -1.017612 -1.005618 -0.975582 -0.966167 -0.809767 -0.803505 -0.753604 -0.731754 -0.702509 -0.697622 -0.681127 -0.663739 -0.625793 -0.595394 -0.576046 -0.571793 -0.570758 -0.552187 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-0.141439 -0.136211 -0.154791 -0.120187 -0.115271 0.217767 0.209822 -0.337028 -0.324327 0.190992 0.491060 0.498808 -0.455620 -0.415930 -0.340682 -0.347398 -0.222858 -0.226731 -0.215486 -0.224767 -0.234974 -0.232373 0.300737 0.261706 0.245051 0.233937 0.260949 0.279030 0.235631 0.233660 0.235285 0.235383 0.236728 0.235449 0.00000 4.93836098e-01 2.87200191e+00 1.16695610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2552 7.2999 2.9661 7.9788 -149.8431 -137.5858 -127.5772 3.9285 -9.5434 -2.5411 -11.5078 0.7496 10.7582 3.9285 -9.5434 -2.5411 21.7767 116.5550 21.7227 4.4793 44.6794 14.1029 18.3416 30.2015 6.6241 0.0434 -4042.2049 -4182.6370 -1314.5773 -144.8376 108.9700 -169.2580 -51.3523 90.4576 -109.2496 -1351.2064 -835.9937 -905.6205 -115.7868 -7.7023 -88.1417 0 -1213.1394346 9.225E-9 5.137E-5 -8.5557321,0.5573033,7.9984288,2.920741,-7.0952475,-1.8892489 C01 [X(C15H12N2O7)] 0.4938361 2.8720019 1.1669561 @ -0.000137090 -0.000204552 -0.000079898 0.000068135 -0.000109571 0.000031643 -0.000014167 -0.000013424 -0.000037293 -0.000028327 0.000045139 -0.000030614 0.000030361 0.000020586 -0.000020199 0.000083339 0.000007983 0.000128775 -0.000141002 0.000162891 0.000002804 0.000002517 0.000167004 -0.000048546 0.000107810 -0.000054232 -0.000006017 0.000137914 -0.000016248 0.000031042 -0.000144968 -0.000106618 0.000014739 0.000014569 -0.000005412 0.000069438 -0.000011491 0.000002171 0.000005853 0.000034575 0.000075642 0.000023049 0.000003356 0.000020156 0.000001174 -0.000004650 -0.000023976 -0.000013548 -0.000006262 -0.000016643 -0.000011165 -0.000013795 -0.000012450 -0.000012250 0.000009266 -0.000021272 0.000021294 0.000004154 -0.000001199 0.000008507 -0.000011337 0.000001913 0.000002563 -0.000007322 -0.000029124 -0.000013096 0.000008090 0.000034973 -0.000011451 0.000009441 0.000013112 -0.000016887 -0.000014743 0.000045729 0.000005850 0.000006130 0.000021279 -0.000008851 -0.000001145 -0.000009642 0.000017815 0.000000270 0.000005173 0.000014707 0.000000484 -0.000000437 -0.000004716 -0.000001256 -0.000025717 -0.000009868 0.000002840 0.000010693 0.000008577 0.000001003 0.000003082 0.000000229 0.000005387 0.000007799 -0.000020039 -0.000002599 -0.000010266 -0.000019023 0.000002592 0.000016307 -0.000004893 0.000007922 -0.000000853 -0.000019706 320.1696999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,12,10,11,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:36OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4s6;s2s5s7;s1;s2;s3s10s11;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000291205 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H12N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.1696999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,12,10,11,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:36OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4s6;s2s5s7;s1;s2;s3s10s11;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18247.inp" -scrdir="/scratch/" chk=000291205-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 000291205 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000065 0.079377 0.025098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.866531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.2476478929 264 624 264 86 86 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,12,10,11,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:36OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4s6;s2s5s7;s1;s2;s3s10s11;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.933592 0.000000 2.755786 2.881689 0.000000 2.401843 4.783371 3.098333 0.000000 4.422397 2.392077 3.444875 3.426400 0.000000 2.324157 6.328325 3.781321 2.294381 5.538524 0.000000 6.192290 2.325768 4.263671 5.074883 2.295279 7.009732 0.000000 1.548876 5.262192 2.992897 1.265481 4.343268 1.251850 5.970582 0.000000 5.089542 1.535210 3.386833 4.235721 1.273052 6.168114 1.251808 5.048812 0.000000 1.480427 3.792136 2.457250 2.712052 3.340849 3.609646 5.215995 2.521813 4.013957 0.000000 3.890726 1.496468 2.456416 4.373351 2.671431 5.683968 3.619569 4.596783 2.510655 2.620810 0.000000 2.483073 2.498833 1.248586 3.117075 2.858007 4.153731 4.159695 3.124357 3.041160 1.550475 1.551396 0.000000 2.388945 4.515098 3.593209 4.148625 4.392135 4.707486 6.254763 3.791278 5.010985 1.519129 3.074943 2.572491 0.000000 4.682676 2.382584 3.189466 5.648154 4.159029 6.579845 4.705533 5.631771 3.786311 3.571255 1.520528 2.553904 3.528508 0.000000 3.506805 5.120770 4.794940 4.890616 4.679214 5.720468 6.689320 4.744460 5.447227 2.546200 3.748583 3.643728 1.416113 4.251944 0.000000 5.520114 3.435776 4.507799 6.680990 4.991839 7.622990 5.650100 6.646976 4.731870 4.318574 2.540448 3.686358 3.799489 1.416227 4.142815 0.000000 2.926542 5.135948 3.928335 5.089529 5.523747 5.126828 7.132657 4.460574 5.931831 2.543487 3.671027 3.175203 1.418199 3.567575 2.451794 3.736771 0.000000 5.106821 2.976729 3.183922 6.114192 5.028237 6.718603 5.179620 5.956744 4.456781 4.317517 2.548991 3.087810 4.424066 1.418153 5.389569 2.454379 4.140605 0.000000 4.662536 6.154139 5.957590 6.265818 5.964066 6.885747 7.867336 6.012165 6.642660 3.844388 4.748164 4.828107 2.451415 4.884773 1.412748 4.393460 2.829489 5.996772 0.000000 6.560951 4.593208 5.511080 7.920308 6.361032 8.638800 6.810087 7.764370 5.994849 5.507442 3.839082 4.858062 4.841316 2.449312 5.205701 1.411229 4.417850 2.831626 5.169610 0.000000 4.237369 6.171234 5.285604 6.417393 6.647854 6.394176 8.250469 5.784802 7.047941 3.839481 4.691274 4.485740 2.449348 4.309734 2.826423 4.022593 1.410108 4.912557 2.449341 4.386961 0.000000 6.220142 4.257356 4.495201 7.450025 6.387364 7.856148 6.421708 7.185153 5.777212 5.507764 3.842502 4.421744 5.346490 2.447188 6.243364 2.826327 4.766709 1.410917 6.586132 2.449503 5.217109 0.000000 4.957714 6.619599 6.162853 6.921784 6.836433 7.177119 8.577776 6.452826 7.358246 4.349546 5.151107 5.171588 2.830426 4.910787 2.448071 4.337625 2.448831 5.789009 1.414161 4.774743 1.415075 6.123876 0.000000 6.869015 4.926624 5.507706 8.258356 6.959061 8.744688 7.145286 8.002582 6.438306 6.016563 4.348374 5.157664 5.525704 2.827980 6.166828 2.447218 4.889999 2.450472 6.227417 1.414388 4.977557 1.415041 5.670552 0.000000 2.128058 3.870496 3.062923 2.373584 2.731604 3.856742 4.875840 2.644335 3.689811 1.108630 2.926693 2.148861 2.178514 4.159801 2.638746 4.834394 3.465528 5.065104 4.048844 6.138506 4.626830 6.321999 4.860763 6.782902 0.000000 4.100783 2.127506 3.316316 4.535905 2.504345 6.039193 3.868495 4.865123 2.695087 2.649979 1.104244 2.191029 2.853556 2.173979 3.105805 2.623879 3.727709 3.464151 4.097179 4.032823 4.590129 4.620836 4.744249 4.849085 2.656330 0.000000 3.788965 5.106078 5.042391 4.634828 4.199167 5.810119 6.337567 4.743157 5.132842 2.753600 3.921296 3.869975 2.181496 4.725103 1.096883 4.690367 3.446069 5.950167 2.178422 5.884631 3.923165 6.929651 3.441584 6.903998 2.378953 3.101494 0.000000 5.617031 3.694629 4.964407 6.684874 4.800719 7.808140 5.710435 6.749689 4.735367 4.288723 2.742686 3.944516 3.636627 2.181183 3.602619 1.096491 3.852717 3.447582 3.774121 2.177601 4.022259 3.922815 3.980749 3.441072 4.605358 2.359073 4.023023 0.000000 2.779986 5.123496 3.458109 4.998130 5.731007 4.726569 7.135755 4.225414 6.002705 2.744614 3.779223 3.042546 2.180372 3.571191 3.443337 4.030489 1.095520 3.768510 3.924989 4.592748 2.178166 4.368592 3.442855 4.746346 3.819229 4.134132 4.349610 4.406742 0.000000 4.877396 2.893330 2.566356 5.640511 4.860148 6.164920 4.845080 5.490741 4.226411 4.286842 2.750419 2.891015 4.727005 2.178734 5.835238 3.443996 4.530114 1.095001 6.617535 3.926594 5.507062 2.182068 6.476288 3.445929 5.023935 3.819842 6.319195 4.348487 3.980637 0.000000 5.577985 6.831017 6.896783 6.978698 6.468579 7.735986 8.396383 6.833870 7.205175 4.721001 5.512177 5.721921 3.442733 5.701961 2.176413 5.071380 3.924755 6.898638 1.095284 5.820382 3.442928 7.465341 2.180530 6.993050 4.730591 4.715120 2.505592 4.284644 5.020241 7.559058 0.000000 7.341901 5.488496 6.518799 8.765040 7.114918 9.504180 7.630659 8.612309 6.815088 6.256800 4.713854 5.773758 5.406359 3.440812 5.535212 2.174763 4.973310 3.926811 5.238928 1.095186 4.653471 3.443006 4.790778 2.180661 6.828150 4.712216 6.214409 2.504849 5.297109 5.021774 5.732760 0.000000 4.942081 6.856535 5.844443 7.221485 7.559642 6.950374 9.024506 6.479130 7.858080 4.715166 5.423318 5.203782 3.440861 4.805787 3.921429 4.487415 2.173192 5.153782 3.441730 4.532812 1.095017 5.196307 2.179829 4.897660 5.594176 5.460400 5.018135 4.663964 2.506179 5.763100 4.348225 4.745786 0.000000 6.798432 4.984931 4.947077 8.002464 7.157895 8.214042 7.007370 7.671447 6.473344 6.260271 4.720115 5.115965 6.197018 3.439005 7.194979 3.921480 5.519008 2.173137 7.552979 3.442091 5.987207 1.095170 7.006652 2.179985 7.121840 5.590414 7.901308 5.017970 4.952810 2.510976 8.467679 4.348528 5.832675 0.000000 6.014961 7.563143 7.210253 8.005697 7.852904 8.195312 9.551364 7.515799 8.348219 5.445044 6.119911 6.232190 3.925925 5.739493 3.440626 4.982189 3.440864 6.574129 2.179321 5.183088 2.180750 6.727984 1.095499 6.090731 5.935994 5.690087 4.346124 4.601436 4.347489 7.337397 2.511877 4.983690 2.511580 7.585745 0.000000 7.827738 5.980880 6.515032 9.304061 8.048992 9.676150 8.157727 8.992704 7.500106 7.041716 5.443959 6.219408 6.468749 3.923583 7.075694 3.439703 5.705422 3.442361 6.990643 2.179657 5.611366 2.180776 6.291184 1.095604 7.837810 5.923816 7.860498 4.345734 5.533594 4.351197 7.717608 2.512185 5.351799 2.511723 6.558771 0.000000 C15H12N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.1696999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,12,10,11,8,9,3,4,6,5,7,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17)(19,20,21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:36OOO1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s1s4s6;s2s5s7;s1;s2;s3s10s11;s10;s11;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2629198 0.2175829 0.1555948 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= 14196 NPrTT= 74460 LenC2= 12428 LenP2D= 39648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.43D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 256 256 256 256 256 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1212.39956471665 -1210.28952157051 2.110043146139 -1211.21766429424 -0.928142723727 -1209.88124827952 1.336416014721 -1213.02551918426 -3.144270904745 -1212.70457191861 0.320947265656 -1213.00811105915 -0.303539140539 -1213.10946009749 -0.101349038344 -1213.13395630419 -0.024496206705 -1213.13901979873 -0.005063494537 -1213.13928796553 -0.000268166796 -1213.13946032947 -0.000172363945 -1213.13946344516 -0.000003115692 -1213.13941693236 0.000046512801 -1213.13941213886 0.000004793502 -1213.13941808643 -0.000005947567 -1213.13941787305 0.000000213379 -1213.13941828035 -0.000000407299 -1213.13941836128 -0.000000080930 -1213.13941836564 -0.000000004365 -1213.13941836609 -0.000000000442 -1213.13941836623 -0.000000000149 -1213.13941836627 -0.000000000038 -1213.13941837 23 1.207812385704e+03 -6.984210385326e+03 2.490010933363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133201. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.91D+02 8.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 7.37D+02 1.00D+01. 108 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 4.37D+00 3.12D-01. 108 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 7.11D-03 9.32D-03. 96 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.51D-06 1.91D-04. 29 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.82D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.99D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 560 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.895 32.308 172.358 -4.165 13.068 187.519 513.106 90.225 340.370 -13.130 27.521 448.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4130.100S 2018-04-11T13:54:13.000+02:00 -18.85566 -18.85094 -18.85049 -18.84541 -18.84398 -18.84365 -18.80117 -14.26822 -14.26156 -10.03005 -10.00325 -9.99952 -9.95067 -9.94765 -9.93668 -9.93358 -9.93325 -9.93228 -9.93196 -9.93104 -9.92927 -9.92834 -9.92675 -9.92633 -1.17453 -1.16785 -1.02296 -1.01761 -1.00561 -0.97558 -0.96616 -0.80977 -0.80351 -0.75360 -0.73175 -0.70251 -0.69762 -0.68112 -0.66374 -0.62579 -0.59539 -0.57604 -0.57179 -0.57076 -0.55219 -0.53600 -0.52296 -0.51602 -0.50918 -0.49872 -0.49147 -0.49105 -0.48067 -0.47702 -0.46688 -0.44527 -0.43750 -0.42361 -0.41805 -0.41459 -0.40496 -0.39986 -0.39911 -0.39454 -0.37746 -0.37438 -0.35844 -0.35268 -0.34460 -0.33553 -0.33251 -0.32696 -0.32301 -0.31258 -0.30762 -0.30395 -0.30100 -0.29643 -0.28899 -0.28603 -0.27844 -0.25817 -0.25598 -0.25110 -0.24743 -0.23167 -0.14396 -0.13435 -0.11414 -0.08929 -0.08619 -0.06689 -0.06079 -0.05610 -0.05118 0.03287 0.05628 0.06442 0.07348 0.07587 0.07961 0.09043 0.09826 0.10997 0.11067 0.11318 0.11447 0.11871 0.12137 0.12695 0.13489 0.14490 0.14962 0.15264 0.17487 0.17794 0.19182 0.19596 0.19954 0.21367 0.22144 0.22484 0.23185 0.24090 0.24471 0.25436 0.25867 0.26409 0.27404 0.27685 0.28424 0.29621 0.30951 0.31435 0.31883 0.32397 0.32756 0.33153 0.33781 0.34589 0.34943 0.35073 0.35807 0.35987 0.36545 0.37245 0.37845 0.38565 0.39284 0.39755 0.40113 0.40874 0.41340 0.41961 0.42378 0.43838 0.44147 0.44809 0.45219 0.46073 0.46343 0.47049 0.47328 0.47476 0.48687 0.50178 0.52060 0.52918 0.53874 0.54393 0.55107 0.56202 0.57843 0.58207 0.58495 0.59004 0.59421 0.59973 0.60473 0.61793 0.62799 0.63827 0.64390 0.65804 0.67077 0.67546 0.67803 0.68803 0.69662 0.70681 0.72506 0.73634 0.74396 0.76568 0.78066 0.79302 0.79771 0.80455 0.84950 0.86826 0.87037 0.87741 0.88816 0.89455 0.90151 0.90562 0.92163 0.92742 0.93681 0.94499 0.95919 0.98628 1.00603 1.01156 1.03280 1.05895 1.07027 1.08457 1.09904 1.12109 1.13297 1.16108 1.16949 1.18001 1.19614 1.23573 1.25244 1.30043 1.31862 1.34799 1.36528 1.48774 1.49388 1.59194 1.61015 1.65091 1.67174 1.73101 1.76033 1.77473 22.26298 22.32770 22.46844 22.50666 22.52669 22.53704 22.54821 22.59327 22.60801 22.64414 22.64626 22.65977 22.67083 22.75134 22.76024 31.11147 31.11797 41.40442 41.41497 41.46755 41.48134 41.51092 41.51254 41.53444 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.189360 -0.166669 -0.141560 -0.136272 -0.154801 -0.120187 -0.115273 0.217817 0.209818 -0.336796 -0.324258 0.191161 0.491070 0.498610 -0.455580 -0.415677 -0.340940 -0.347403 -0.222822 -0.226840 -0.215437 -0.224667 -0.234964 -0.232395 0.300618 0.261689 0.245032 0.233865 0.261078 0.279014 0.235608 0.233707 0.235270 0.235346 0.236742 0.235455 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 16 17 18 19 20 21 22 23 24 O O O O O O O N N C C C C C C C C C C C C C C C -0.189360 -0.166669 -0.141560 -0.136272 -0.154801 -0.120187 -0.115273 0.217817 0.209818 -0.036177 -0.062569 0.191161 0.491070 0.498610 -0.210548 -0.181812 -0.079861 -0.068389 0.012786 0.006867 0.019833 0.010679 0.001778 0.003060 0.00000 2.77908245e+00 1.10105967e+00 9.58389436e-01 2.59895326e+02 3.23078390e+01 1.72358321e+02 -4.16544286e+00 1.30675919e+01 1.87518746e+02 -0.2957 0.0005 0.0005 0.0006 3.1314 8.4320 16.9588 27.6042 31.7356 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8265 27.5780 31.7274 38.6406 49.6659 53.3206 63.7291 73.9752 74.9908 88.0364 106.6105 131.6010 181.5439 211.5117 223.5352 243.4478 253.8962 270.2018 307.2348 324.3754 325.1204 400.6460 401.4579 454.8243 470.5650 485.9099 522.5478 552.3085 581.0830 602.3573 612.9443 614.0597 626.0763 631.6219 637.8480 660.3398 699.3531 702.2382 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