Gaussian 09 GINC-KIMIK2024 CBGUSER 000254147 EM64L-G09RevD.01 14-Feb-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 286.1748999999998 0 1 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5307.inp" -scrdir="/scratch/" chk=000254147.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 000254147 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 16 16 16 16 16 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 22 22 22 10 20 22 21 35 20 21 8 10 23 9 10 12 11 13 14 20 15 21 16 24 18 25 17 26 19 27 17 28 29 19 30 31 32 33 34 1.2113 1.378 1.4546 1.3772 0.9973 1.2085 1.2211 1.4173 1.414 1.0469 1.4043 1.5091 1.3988 1.423 1.4147 1.4022 1.4894 1.4134 1.462 1.3995 1.0918 1.3862 1.0978 1.3981 1.094 1.3856 1.0954 1.3975 1.091 1.0905 1.4072 1.0923 1.0876 1.0944 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 8 8 10 9 9 10 6 6 11 7 7 14 1 1 6 8 8 15 7 7 16 8 8 18 9 9 17 11 11 19 12 12 17 14 14 16 13 13 19 15 15 18 2 2 4 3 3 5 2 2 2 32 32 33 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 22 35 10 23 23 10 12 12 11 13 13 14 20 20 6 7 7 15 21 21 16 24 24 18 25 25 17 26 26 19 27 27 17 28 28 16 29 29 19 30 30 18 31 31 4 9 9 5 11 11 32 33 34 33 34 34 116.184 111.6722 126.0835 116.3401 117.2107 121.8794 120.0833 117.9945 119.2662 121.6076 119.1197 119.721 120.6299 119.6452 124.2965 123.2878 112.3208 119.1594 121.6657 119.1746 119.9155 120.0704 120.0135 120.3285 119.716 119.9533 120.0702 119.4851 120.4439 121.0565 118.4837 120.4598 120.1513 119.7424 120.1062 120.0567 119.8266 120.1165 120.8449 119.6521 119.503 119.4907 120.5553 119.9536 121.7472 109.5384 128.7092 117.9418 112.9004 129.1572 109.5725 109.5447 102.4052 110.7283 112.2433 112.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 35 35 10 10 23 23 8 8 23 23 10 10 12 12 9 9 12 12 9 9 10 10 6 6 13 13 6 6 11 11 7 7 20 20 7 7 14 14 8 8 21 21 8 8 15 15 7 7 24 24 8 8 25 25 9 9 26 26 11 11 27 27 12 12 28 28 13 13 30 30 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 22 22 22 21 21 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 4 9 32 33 34 5 11 11 13 11 13 1 7 1 7 14 20 14 20 1 6 1 6 16 24 16 24 15 21 15 21 18 25 18 25 17 26 17 26 2 4 2 4 19 27 19 27 3 5 3 5 17 28 17 28 19 30 19 30 16 29 16 29 18 31 18 31 14 29 14 29 15 31 15 31 -0.8182 179.9439 61.9112 -59.7453 -178.7769 0.5164 -179.7276 -178.2876 2.6497 -5.4603 175.477 -4.9192 178.5307 -177.691 5.7589 -177.116 3.611 0.457 -178.816 89.2019 -94.2076 -88.4198 88.1707 -0.097 -179.812 177.569 -2.1459 -179.1739 1.0348 -0.0876 -179.8788 179.1272 -1.4143 0.0631 179.5216 -0.5262 179.1542 178.7541 -1.5655 -152.5482 28.2823 28.1782 -150.9913 0.1644 -179.8198 179.9609 -0.0234 178.7156 -1.5623 -1.0756 178.6465 -0.196 179.9159 179.5191 -0.369 -0.1116 179.8271 -179.5688 0.3699 0.2356 -179.8804 -179.4417 0.4423 -0.2117 179.9804 179.7723 -0.0357 0.127 -179.7567 -179.9853 0.131 0.1851 179.9942 -179.7537 0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10856 LenP2D= 34522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.84D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00705 0.00879 0.01184 0.01438 0.01518 0.01622 0.01709 0.01719 0.01759 0.01769 0.01952 0.01988 0.01992 0.02032 0.02037 0.02086 0.02093 0.02094 0.02105 0.02125 0.02127 0.02144 0.02189 0.02232 0.02423 0.03942 0.04226 0.05562 0.06080 0.10173 0.10608 0.14753 0.15798 0.15953 0.15985 0.16000 0.16000 0.16001 0.16003 0.16016 0.16022 0.16053 0.16056 0.16443 0.21180 0.22002 0.22027 0.22370 0.22619 0.22778 0.23489 0.24329 0.24460 0.24888 0.24967 0.25052 0.25191 0.25567 0.27644 0.28502 0.30781 0.33494 0.33728 0.34163 0.34185 0.34240 0.34295 0.34370 0.34549 0.34621 0.34703 0.34759 0.35093 0.36501 0.36937 0.37554 0.38616 0.40408 0.41390 0.41627 0.42357 0.42660 0.43434 0.44263 0.45226 0.45749 0.45808 0.46602 0.47041 0.47916 0.48713 0.48874 0.51305 0.54512 0.77259 0.79060 0.94425 0.97683 RFO step: Lambda=-8.89907005D-09. 1 2 0.00029885 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.39099 2.64338 2.80047 2.64008 1.87959 2.36928 2.40261 2.66338 2.63890 1.96134 2.69272 2.86722 2.67419 2.72762 2.69123 2.67712 2.82605 2.68887 2.78404 2.67076 2.07018 2.65759 2.06169 2.66682 2.06608 2.65228 2.06566 2.66935 2.06975 2.06935 2.67931 2.07072 2.06804 2.08478 2.08383 2.07656 2.00909 1.89190 2.23886 1.98891 2.05456 2.12647 2.08081 2.06874 2.07700 2.13283 2.07335 2.09002 2.09276 2.09708 2.18631 2.11659 1.97808 2.08724 2.10946 2.08648 2.10722 2.08493 2.09076 2.09756 2.06830 2.11730 2.10412 2.07082 2.10816 2.11176 2.06220 2.10923 2.09317 2.09057 2.09940 2.09072 2.09377 2.09867 2.11699 2.07436 2.09183 2.07947 2.09989 2.10383 2.14252 1.94920 2.19095 2.08832 1.99061 2.20426 1.92584 1.92052 1.82881 1.90411 1.94256 1.94126 -0.01136 -3.12030 1.05546 -1.04661 -3.13503 0.00744 -3.13515 3.14008 -0.00368 -0.04726 3.09216 -0.03172 -3.10248 -3.12608 0.08634 -2.98560 0.24345 0.02564 -3.02850 1.02742 -2.18183 -1.98469 1.08925 -0.01325 -3.12947 3.00231 -0.11390 3.13961 -0.00182 0.00011 -3.14132 -3.14031 -0.00494 -0.00088 3.13449 -0.01659 3.13920 3.03734 -0.09006 -2.78728 0.38806 0.44212 -2.66572 0.00129 -3.14050 -3.14047 0.00093 -3.13879 0.00174 0.00297 -3.13970 -0.00849 -3.13966 3.10764 -0.02353 0.00029 3.13923 -3.13490 0.00405 -0.00524 -3.13831 3.12186 -0.01122 -0.00188 -3.14158 3.13991 0.00021 0.01778 -3.13236 -3.13429 -0.00124 0.00109 3.14079 -3.13783 0.00187 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 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-0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00014 -0.00013 0.00069 0.00068 0.00064 0.00010 -0.00013 0.00004 0.00000 -0.00001 -0.00004 -0.00017 0.00014 -0.00013 0.00018 0.00014 0.00013 0.00009 0.00009 0.00027 -0.00002 0.00031 0.00001 -0.00007 -0.00004 -0.00009 -0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 -0.00040 -0.00068 -0.00041 -0.00068 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00018 0.00006 -0.00019 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 2.39097 2.64340 2.80047 2.64010 1.87959 2.36931 2.40259 2.66338 2.63890 1.96134 2.69272 2.86726 2.67419 2.72760 2.69122 2.67709 2.82600 2.68886 2.78405 2.67078 2.07017 2.65759 2.06170 2.66683 2.06609 2.65228 2.06566 2.66934 2.06975 2.06935 2.67930 2.07072 2.06804 2.08478 2.08383 2.07656 2.00908 1.89189 2.23886 1.98894 2.05453 2.12656 2.08082 2.06863 2.07704 2.13279 2.07335 2.09002 2.09270 2.09714 2.18632 2.11661 1.97804 2.08724 2.10945 2.08649 2.10721 2.08492 2.09078 2.09757 2.06831 2.11729 2.10411 2.07081 2.10818 2.11176 2.06220 2.10922 2.09317 2.09059 2.09938 2.09072 2.09377 2.09866 2.11698 2.07436 2.09184 2.07947 2.09988 2.10384 2.14251 1.94923 2.19094 2.08831 1.99060 2.20427 1.92579 1.92055 1.82880 1.90412 1.94254 1.94128 -0.01121 -3.12042 1.05615 -1.04593 -3.13439 0.00754 -3.13528 3.14012 -0.00368 -0.04727 3.09212 -0.03189 -3.10235 -3.12621 0.08653 -2.98546 0.24358 0.02574 -3.02841 1.02769 -2.18185 -1.98438 1.08926 -0.01332 -3.12951 3.00222 -0.11397 3.13957 -0.00187 0.00011 -3.14133 -3.14027 -0.00493 -0.00088 3.13446 -0.01664 3.13918 3.03729 -0.09009 -2.78768 0.38738 0.44172 -2.66641 0.00129 -3.14051 -3.14045 0.00093 -3.13871 0.00156 0.00303 -3.13989 -0.00849 -3.13964 3.10761 -0.02354 0.00028 3.13922 -3.13488 0.00406 -0.00526 -3.13828 3.12181 -0.01121 -0.00188 -3.14158 3.13992 0.00022 0.01783 -3.13236 -3.13426 -0.00127 0.00110 3.14080 -3.13781 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001192 0.000299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983118e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 22 22 22 10 20 22 21 35 20 21 8 10 23 9 10 12 11 13 14 20 15 21 16 24 18 25 17 26 19 27 17 28 29 19 30 31 32 33 34 1.2653 1.3988 1.4819 1.3971 0.9946 1.2538 1.2714 1.4094 1.3964 1.0379 1.4249 1.5173 1.4151 1.4434 1.4241 1.4167 1.4955 1.4229 1.4732 1.4133 1.0955 1.4063 1.091 1.4112 1.0933 1.4035 1.0931 1.4126 1.0953 1.0951 1.4178 1.0958 1.0944 1.1032 1.1027 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 8 8 10 9 9 10 6 6 11 7 7 14 1 1 6 8 8 15 7 7 16 8 8 18 9 9 17 11 11 19 12 12 17 14 14 16 13 13 19 15 15 18 2 2 4 3 3 5 2 2 2 32 32 33 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 22 22 22 22 35 10 23 23 10 12 12 11 13 13 14 20 20 6 7 7 15 21 21 16 24 24 18 25 25 17 26 26 19 27 27 17 28 28 16 29 29 19 30 30 18 31 31 4 9 9 5 11 11 32 33 34 33 34 34 115.1123 108.398 128.2772 113.9564 117.7178 121.8376 119.2215 118.5299 119.0034 122.2022 118.7943 119.7491 119.9064 120.1538 125.2662 121.2718 113.3359 119.5901 120.8633 119.5467 120.7348 119.4577 119.7916 120.1816 118.5051 121.3124 120.5569 118.6492 120.7888 120.9947 118.1556 120.8497 119.9298 119.7807 120.2867 119.7892 119.9641 120.245 121.2946 118.8522 119.8531 119.1448 120.3146 120.5405 122.7575 111.6809 125.5323 119.6519 114.0535 126.2946 110.3424 110.0375 104.7831 109.0972 111.3004 111.2262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 20 20 20 35 35 10 10 23 23 8 8 23 23 10 10 12 12 9 9 12 12 9 9 10 10 6 6 13 13 6 6 11 11 7 7 20 20 7 7 14 14 8 8 21 21 8 8 15 15 7 7 24 24 8 8 25 25 9 9 26 26 11 11 27 27 12 12 28 28 13 13 30 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 20 20 22 22 22 21 21 8 8 8 8 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 4 9 32 33 34 5 11 11 13 11 13 1 7 1 7 14 20 14 20 1 6 1 6 16 24 16 24 15 21 15 21 18 25 18 25 17 26 17 26 2 4 2 4 19 27 19 27 3 5 3 5 17 28 17 28 19 30 19 30 16 29 16 29 18 31 18 31 14 29 14 29 15 31 15 -0.6507 -178.7798 60.4734 -59.9665 -179.6242 0.4261 -179.6307 179.9135 -0.2108 -2.708 177.1677 -1.8175 -177.7591 -179.1112 4.9472 -171.062 13.9486 1.4691 -173.5203 58.8668 -125.0098 -113.7142 62.4093 -0.7594 -179.3053 172.0198 -6.5261 179.8862 -0.1045 0.0062 -179.9845 -179.9263 -0.2831 -0.0504 179.5929 -0.9503 179.863 174.0266 -5.1602 -159.6992 22.2342 25.3318 -152.7347 0.0737 -179.9375 -179.9355 0.0534 -179.8392 0.0994 0.17 -179.8913 -0.4864 -179.8891 178.0546 -1.3481 0.0166 179.8649 -179.6165 0.2318 -0.3001 -179.8119 178.8691 -0.6427 -0.1076 -179.9993 179.9039 0.0121 1.0188 -179.4707 -179.5815 -0.0711 0.0626 179.9541 -179.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1748999999998 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.609121 0.000000 6.468514 8.120876 0.000000 3.408826 2.260965 6.107078 0.000000 5.055897 6.335845 2.227964 4.589176 0.000000 2.323072 4.938856 4.249384 3.143567 2.740771 0.000000 2.398127 3.610770 6.319623 3.017846 4.313675 2.428445 0.000000 2.936264 5.961258 3.699154 3.900689 2.991920 1.417338 3.797457 0.000000 3.303600 2.343076 6.891844 2.435119 4.846771 3.336624 1.404259 4.656929 0.000000 1.211293 4.222643 5.659973 2.890658 4.011026 1.413960 1.509070 2.523641 2.547076 0.000000 4.345561 6.872225 2.366694 4.726619 2.425483 2.450689 4.853671 1.423031 5.616901 3.789498 0.000000 3.239351 4.734762 6.801846 4.394611 4.742203 3.230748 1.398814 4.562269 2.428551 2.493118 5.515714 0.000000 2.803492 6.437548 4.809575 4.440439 4.398079 2.472218 4.477550 1.414674 5.356108 2.992674 2.446556 5.271487 0.000000 4.560321 2.715020 7.841457 3.608406 5.685618 4.574982 2.427077 5.948093 1.402242 3.825122 6.816615 2.800650 6.714537 0.000000 5.296020 8.026121 2.687220 5.806720 3.646078 3.737586 6.165679 2.445929 6.933626 4.967206 1.413369 6.832701 2.800113 8.177794 0.000000 4.513830 4.925120 7.755801 5.132674 5.590060 4.494343 2.422353 5.870229 2.800658 3.787515 6.728285 1.399471 6.644446 2.421730 8.087387 0.000000 5.051382 4.092808 8.232021 4.817655 6.014303 5.043979 2.799019 6.460277 2.426038 4.306759 7.299749 2.424059 7.265270 1.398113 8.688643 1.397461 0.000000 4.125609 7.642604 4.949667 5.562106 5.142693 3.733928 5.856541 2.429702 6.705198 4.378003 2.807546 6.617913 1.386232 8.071372 2.412458 7.995979 8.636825 0.000000 5.218622 8.371695 4.071861 6.170587 4.848267 4.239203 6.590469 2.822104 7.404349 5.210377 2.436846 7.307858 2.429436 8.731612 1.385634 8.645858 9.281970 1.407198 0.000000 3.522733 1.378043 6.856359 1.208487 5.062519 3.566601 2.514216 4.617519 1.489361 2.961165 5.533700 3.796449 5.193042 2.500097 6.726498 4.289839 3.785973 6.433218 7.119563 0.000000 5.139886 6.935786 1.377239 4.939265 1.221074 2.883511 4.959845 2.519278 5.589327 4.289946 1.461991 5.490029 3.799970 6.595350 2.479836 6.505133 6.999753 4.269163 3.760263 5.624988 0.000000 5.429121 1.454559 8.582398 2.670270 7.051189 5.751693 4.863423 6.537491 3.698419 5.179255 7.363372 6.088871 6.885829 4.147723 8.365036 6.366836 5.533859 7.936512 8.628497 2.404930 7.504453 0.000000 3.218979 4.927694 3.808601 3.241147 1.919777 1.046915 2.511873 2.102766 3.234294 2.109286 2.597331 3.182976 3.386322 4.297599 4.003840 4.253694 4.718431 4.530993 4.787191 3.571070 2.450390 5.797499 0.000000 3.275267 5.704144 6.683861 5.102981 4.792818 3.260280 2.163102 4.407779 3.418536 2.682683 5.336833 1.091753 5.032738 3.892385 6.567940 2.163087 3.412881 6.306081 6.986821 4.675250 5.408943 7.005681 3.342391 0.000000 2.064439 6.062586 5.804942 4.304521 5.106137 2.713709 4.167972 2.178602 5.044702 2.670275 3.443098 4.978226 1.097845 6.397922 3.897895 6.344073 6.950412 2.155603 3.422934 4.911866 4.692817 6.546457 3.745438 4.770061 0.000000 5.386465 2.389280 8.469924 3.844577 6.361695 5.410222 3.416096 6.730446 2.161743 4.705420 7.548847 3.894570 7.485801 1.093972 8.888388 3.415979 2.168287 8.813173 9.453500 2.699312 7.280366 3.692997 5.098271 4.986288 7.170801 0.000000 6.337971 8.805818 2.282173 6.585539 3.886578 4.609753 7.015019 3.431727 7.733242 5.918071 2.162023 7.631152 3.895498 8.916954 1.095436 8.822988 9.406223 3.411948 2.158445 7.519969 2.666983 9.107221 4.690507 7.367395 4.993293 9.595907 0.000000 5.319330 5.985097 8.323645 6.207764 6.203643 5.287322 3.409565 6.607028 3.891645 4.651835 7.404342 2.159557 7.374917 3.411041 8.738387 1.090991 2.161635 8.691287 9.312146 5.380802 7.130251 7.433319 5.029092 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1.02236 0.23161 0.38239 0.36541 1.13241 0.85928 0.96518 0.85270 1.11545 1.06063 1.24441 0.25483 0.37548 0.41644 1.15918 0.83102 0.82325 0.77740 0.95822 1.12142 1.02696 0.09772 0.44951 0.22952 1.17430 0.81372 0.75407 0.43795 0.88837 0.92430 0.81219 -0.03455 -0.06656 0.11484 1.17439 0.81388 0.76684 0.33737 0.83079 0.80208 0.93743 -0.08522 0.14281 -0.07474 1.17429 0.81379 0.75296 0.46802 0.90947 0.88799 0.83490 -0.08398 0.00507 0.13302 1.17445 0.81384 0.78771 0.28374 0.89568 0.76323 0.85959 0.10264 0.15011 0.07521 1.17421 0.81392 0.74656 0.44562 0.92937 0.85445 0.87478 -0.08683 0.21658 -0.00468 1.17436 0.81400 0.75463 0.53545 0.90085 0.91990 0.80796 0.13648 0.09261 0.22900 1.17431 0.81405 0.75224 0.53964 0.95201 0.78325 0.90955 0.05703 0.20478 0.13090 1.17437 0.81395 0.75535 0.55145 0.88812 0.93805 0.79305 0.12759 0.06632 0.22113 1.17438 0.81398 0.75620 0.55487 0.92320 0.75973 0.93474 0.10242 0.19013 0.08856 1.17440 0.81410 0.75888 0.51033 0.88630 0.94194 0.78610 0.02932 0.15417 0.16713 1.17438 0.81412 0.75589 0.52352 0.90815 0.91625 0.79848 0.15838 -0.01293 0.18982 1.17441 0.81405 0.75871 0.53632 0.92652 0.75940 0.92425 -0.01933 0.22382 0.13470 1.17435 0.81414 0.75248 0.51682 0.93905 0.79244 0.90345 0.14481 0.21839 -0.00916 1.17450 0.81369 0.80092 0.24541 0.83340 0.91126 0.75047 0.08413 0.08826 0.17411 1.17454 0.81379 0.80694 0.18213 0.81799 0.77080 0.89619 0.09535 0.16132 0.12571 1.17434 0.81431 0.75427 0.66264 0.98560 0.68122 0.98107 0.19382 0.05714 0.19772 0.46488 0.15522 0.51571 0.22676 0.50125 0.18808 0.51181 0.21657 0.51089 0.21069 0.51717 0.24321 0.51729 0.24339 0.51720 0.24759 0.51865 0.24447 0.51367 0.24616 0.51265 0.24184 0.51516 0.25211 0.46830 0.14490 -0.8535 0.4281 2.2451 2.4397 -103.8564 -111.9553 -123.3047 1.1496 -4.6745 0.6045 9.1824 1.0835 -10.2659 1.1496 -4.6745 0.6045 -10.8246 -21.6609 18.8720 -64.6165 -7.2445 18.6188 41.8731 -2.0731 -4.5496 24.8769 -6000.6355 -1567.3626 -1159.6424 -223.5947 -69.5388 -23.8234 -106.0308 189.5617 2.0413 -1218.3364 -1162.9356 -500.5048 56.6252 28.4301 1.1177 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 0 286.1748999999998 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327250 0.000000 6.557810 9.060015 0.000000 3.039013 2.329491 7.056449 0.000000 5.019915 7.085056 2.307773 5.352152 0.000000 2.364576 5.344251 4.271827 3.540745 2.675075 0.000000 2.428176 3.693251 6.288881 2.974102 4.165430 2.435313 0.000000 3.001138 6.415974 3.750972 4.376358 2.974020 1.409399 3.805979 0.000000 3.137052 2.395580 7.342707 2.446985 5.187418 3.585350 1.424928 4.903719 0.000000 1.265256 4.289191 5.659305 2.851500 3.892202 1.396446 1.517268 2.524851 2.571670 0.000000 4.427529 7.546466 2.408340 5.437350 2.450400 2.458152 4.856402 1.443393 5.966867 3.795988 0.000000 3.452375 4.834537 6.304225 4.358610 4.122924 3.042267 1.415119 4.374427 2.449854 2.521044 5.206957 0.000000 2.894544 6.698629 4.874557 4.682450 4.392519 2.480696 4.526532 1.424137 5.510812 3.035340 2.468150 5.249670 0.000000 4.432505 2.780529 8.272276 3.658157 6.010241 4.797062 2.457782 6.172968 1.416669 3.857633 7.142620 2.818907 6.861991 0.000000 5.401555 8.705846 2.744616 6.506547 3.699948 3.755798 6.188684 2.477150 7.279370 4.996658 1.422887 6.568919 2.831981 8.505064 0.000000 4.666321 5.035906 7.360533 5.134059 5.114980 4.406168 2.458508 5.760874 2.833236 3.827735 6.518488 1.413308 6.654906 2.442865 7.902722 0.000000 5.062175 4.185883 8.285447 4.854297 5.984987 5.131363 2.841337 6.535983 2.455871 4.350272 7.383755 2.446407 7.353731 1.411223 8.782429 1.412559 0.000000 4.240995 7.978600 5.020239 5.886127 5.165813 3.755950 5.921395 2.453518 6.900318 4.439247 2.826825 6.586928 1.406338 8.258391 2.432781 7.998455 8.741667 0.000000 5.339351 8.906048 4.147431 6.708972 4.902557 4.267870 6.644305 2.858853 7.689083 5.265503 2.459939 7.167804 2.461604 9.003139 1.403527 8.560682 9.390921 1.417830 0.000000 3.223864 1.398818 7.690321 1.253768 5.738431 3.958660 2.528201 5.048428 1.495480 2.987478 6.157842 3.817718 5.438169 2.524254 7.343521 4.324539 3.820988 6.745688 7.606831 0.000000 5.196641 7.757222 1.397072 5.788850 1.271409 2.882697 4.919675 2.536843 6.000161 4.265084 1.473249 5.023246 3.825890 6.984156 2.502507 6.160757 7.058813 4.299904 3.797815 6.373275 0.000000 5.093003 1.481947 9.725322 2.721404 7.942496 6.178530 4.934695 7.047374 3.757411 5.227249 8.153461 6.184495 7.159401 4.241350 9.176623 6.487460 5.651318 8.306171 9.255057 2.431537 8.478804 0.000000 3.258855 5.572985 3.770491 3.877328 1.804871 1.037899 2.527053 2.061933 3.646386 2.091781 2.550591 2.842449 3.367771 4.676125 3.967420 4.078592 4.856363 4.515052 4.768037 4.192813 2.394879 6.486588 0.000000 3.628007 5.808270 5.753175 5.051377 3.743580 2.872607 2.174264 4.014681 3.442155 2.708280 4.715080 1.095489 4.927815 3.914208 6.019173 2.176243 3.437592 6.170208 6.650153 4.697900 4.531658 7.100570 2.664411 0.000000 2.147500 6.092199 5.852160 4.271521 5.065789 2.706013 4.222379 2.168283 5.082369 2.715208 3.451729 5.074788 1.091002 6.443031 3.922937 6.439537 7.024954 2.182396 3.455173 4.936009 4.700556 6.535457 3.723295 4.888853 0.000000 5.179113 2.420194 9.145097 3.915610 6.905288 5.701032 3.440421 7.040921 2.165068 4.729968 8.023371 3.912078 7.665059 1.093325 9.364732 3.439530 2.183226 9.048434 9.828102 2.714522 7.874960 3.778234 5.601445 5.007409 7.192800 0.000000 6.434947 9.581038 2.334950 7.372193 3.955493 4.620534 7.019145 3.457391 8.110731 5.933772 2.165024 7.295931 3.924904 9.278161 1.093101 8.571164 9.486842 3.432931 2.176739 8.211088 2.684086 10.051216 4.644778 6.702758 5.015795 10.141520 0.000000 5.537278 6.104759 7.645878 6.206206 5.485798 5.118152 3.446876 6.398964 3.928475 4.693251 7.025446 2.175939 7.341246 3.437855 8.384204 1.095263 2.180696 8.631628 9.107375 5.419221 6.550770 7.564519 4.708326 2.501695 7.194052 4.350299 8.977829 0.000000 6.125806 4.827410 9.177733 5.791182 6.876821 6.206109 3.936378 7.610891 3.446244 5.444278 8.413260 3.440560 8.446036 2.175861 9.820394 2.180074 1.095051 9.832147 10.463989 4.696850 8.003476 6.256264 5.877488 4.344249 8.111732 2.517839 10.490635 2.516506 0.000000 4.648212 8.393627 6.085944 6.390658 6.244036 4.636843 6.614355 3.439180 7.515933 5.100083 3.922586 7.344347 2.160039 8.892056 3.426590 8.748369 9.440177 1.095777 2.181212 7.256587 5.395678 8.611296 5.480376 6.961929 2.502261 9.635875 4.343025 9.406825 10.531320 0.000000 6.345766 9.910171 4.772476 7.694811 5.849224 5.362224 7.734257 3.953196 8.766944 6.341151 3.451601 8.249153 3.451351 10.090214 2.172109 9.641970 10.484317 2.187410 1.094359 8.634696 4.673581 10.183895 5.843720 7.701834 4.359425 10.904049 2.516440 10.166744 11.557001 2.519391 0.000000 5.509600 2.133060 9.394182 2.703389 7.707367 6.220023 5.223568 7.030443 4.101039 5.477378 7.994420 6.481880 7.244078 4.621316 8.992001 6.817916 6.013088 8.329613 9.152076 2.725822 8.230802 1.103218 6.425041 7.375095 6.758787 4.177856 9.792829 7.890737 6.623061 8.700290 10.059396 0.000000 4.699201 2.128849 9.696399 2.700669 8.049995 6.043364 5.077352 6.750736 4.106420 5.070699 7.927964 6.409247 6.651894 4.835138 8.839681 6.897392 6.220436 7.721094 8.759149 2.717226 8.440295 1.102718 6.513648 7.227110 5.946772 4.542859 9.765718 7.985153 6.924236 7.909103 9.639302 1.796973 0.000000 5.986586 2.057843 10.771151 3.788311 8.927525 7.181216 5.731977 8.096710 4.452921 6.159963 9.221813 6.887885 8.192862 4.651207 10.261951 7.015963 6.023623 9.348926 10.329448 3.312896 9.517917 1.098869 7.468047 7.858045 7.519906 3.973184 11.140865 8.057773 6.471246 9.617173 11.256850 1.818062 1.816845 0.000000 7.106900 9.282698 0.994635 7.403861 2.345550 4.755494 6.507284 4.480573 7.506440 6.095624 3.253139 6.392467 5.709154 8.299438 3.734612 7.301025 8.213073 5.965806 5.138095 7.945088 1.954035 10.006209 4.069808 5.874249 6.632892 9.156304 3.300195 7.504047 9.028140 7.042617 5.762729 9.635690 10.081882 11.020103 0.000000 0.4503603 0.1642551 0.1395297 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10710 LenP2D= 33989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.29D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1046.67474433777 -1046.53767652447 0.137067813304 -1046.96089753017 -0.423221005708 -1047.01022543302 -0.049327902847 -1047.09434227752 -0.084116844501 -1047.09887748746 -0.004535209937 -1047.09987306825 -0.000995580794 -1047.09999705131 -0.000123983059 -1047.10001774773 -0.000020696415 -1047.10002043013 -0.000002682401 -1047.10006878364 -0.000048353515 -1047.10006903518 -0.000000251539 -1047.10006905368 -0.000000018495 -1047.10006927887 -0.000000225196 -1047.10006929581 -0.000000016936 -1047.10006929649 -0.000000000678 -1047.10006929650 -0.000000000010 -1047.10006929655 -0.000000000057 -1047.10006930 18 1.043303929433e+03 -5.885564832658e+03 2.076445663654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35780886e-01 1.68434454e-01 8.83284724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 6 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 1 -0.001768770 -0.023306580 -0.072027608 -0.018233177 0.005617207 -0.000752693 0.026306428 -0.000516529 0.012927190 0.067335123 -0.020745376 0.000992571 -0.068282527 0.016864409 0.013933134 -0.004862451 -0.000231605 0.003416517 0.010983411 -0.001169653 -0.000598049 -0.016786060 0.005799189 0.002677122 0.001383558 -0.007118518 0.000237232 0.010568913 0.021765329 0.071614325 0.003054475 -0.001180284 -0.000338577 0.002818990 0.007058498 -0.003695961 -0.015007831 -0.002327185 -0.011808819 -0.010276006 -0.004327749 0.005236117 0.006800604 0.003009988 0.012496715 -0.001333183 0.012111471 -0.002200265 -0.010079064 0.000766376 0.005172876 0.010074270 -0.003709828 -0.005603674 0.008716219 -0.004057299 -0.007502862 -0.051242476 0.024480143 -0.001884910 0.042683756 -0.011103976 -0.010179848 -0.005812118 -0.002513892 -0.000012000 0.005366232 -0.002095972 -0.009924086 0.001668780 0.000815045 -0.001265781 0.003189001 0.001792242 0.005339682 0.001054333 0.000014996 -0.000587960 -0.002067809 0.000002395 -0.000906140 -0.000809698 0.002879623 -0.000220179 -0.002669356 0.001089178 0.001345882 -0.000286239 -0.000783449 -0.002271456 0.004818730 -0.000828238 -0.000299209 0.003093362 -0.004885599 0.003862132 0.002948014 -0.004831720 -0.002095948 -0.000300983 -0.006981777 0.000831699 -0.003046450 -0.001350861 -0.005907168 0.072027608 0.017025723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.11859814008 -1047.11862931068 -0.000031170599 -1047.11862880730 0.000000503380 -1047.11862947100 -0.000000663702 -1047.11862951309 -0.000000042091 -1047.11862953047 -0.000000017385 -1047.11862953103 -0.000000000559 -1047.11862953108 -0.000000000046 -1047.11862953105 0.000000000030 -1047.11862953 9 1.042214418405e+03 -5.829659057659e+03 2.049165992903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.821481 -18.808207 -18.779362 -18.759893 -18.744114 -14.038851 -10.051660 -10.030173 -10.013762 -9.973632 -9.949871 -9.938803 -9.938746 -9.937053 -9.925902 -9.925010 -9.923615 -9.923076 -9.922659 -9.921739 -9.914693 -9.908739 -1.029250 -1.008291 -0.957342 -0.945741 -0.929865 -0.868151 -0.800334 -0.785937 -0.715291 -0.713169 -0.708987 -0.682267 -0.657183 -0.621615 -0.598071 -0.580234 -0.572259 -0.552700 -0.527838 -0.514113 -0.492436 -0.484473 -0.470452 -0.456941 -0.437060 -0.432792 -0.423505 -0.420571 -0.414359 -0.413702 -0.406126 -0.400991 -0.395326 -0.388876 -0.378487 -0.371094 -0.364586 -0.361980 -0.352137 -0.338158 -0.336429 -0.334326 -0.325274 -0.321728 -0.320300 -0.305107 -0.288800 -0.277126 -0.257430 -0.250912 -0.244826 -0.244350 -0.242801 -0.228124 -0.208236 -0.206447 -0.101135 -0.089308 -0.063731 -0.047387 -0.011187 -0.005799 -0.000451 0.031024 0.042182 0.086531 0.090505 0.095110 0.103068 0.107685 0.109150 0.124070 0.125731 0.132085 0.136468 0.146404 0.155766 0.158771 0.161592 0.172540 0.173760 0.183212 0.186533 0.193099 0.202808 0.209492 0.214168 0.222160 0.234023 0.237930 0.241896 0.249924 0.252409 0.260921 0.265068 0.268116 0.271512 0.280275 0.285531 0.290258 0.291310 0.298299 0.306275 0.315823 0.324529 0.329062 0.334084 0.344019 0.348159 0.353715 0.360542 0.361933 0.364471 0.370063 0.375700 0.384260 0.384831 0.393567 0.396477 0.400285 0.402743 0.409027 0.415065 0.424112 0.429776 0.435175 0.444566 0.448197 0.454083 0.460963 0.474071 0.482714 0.493040 0.503229 0.516232 0.529057 0.541824 0.556096 0.573556 0.586351 0.591583 0.600855 0.609548 0.610980 0.616625 0.625069 0.645796 0.656055 0.671816 0.682881 0.684686 0.694609 0.703996 0.709914 0.739444 0.755300 0.765219 0.770133 0.785651 0.790499 0.820832 0.829884 0.842493 0.874023 0.889210 0.900607 0.908178 0.913038 0.924118 0.943044 0.960128 0.973293 0.981083 0.997676 0.999806 1.015016 1.025020 1.042217 1.049789 1.055750 1.071604 1.109607 1.118696 1.132652 1.144504 1.170721 1.176737 1.195046 1.217577 1.223496 1.252724 1.293727 1.309078 1.366130 1.440931 1.465606 1.513259 1.611185 1.683176 1.708897 1.718874 1.777578 22.246385 22.313995 22.476010 22.489968 22.506644 22.557996 22.564976 22.569573 22.580328 22.591407 22.661997 22.662613 22.679198 22.690097 22.765117 22.773278 31.521774 41.453431 41.506172 41.534762 41.553216 41.575456 29.116093 29.116039 29.117131 29.116802 29.116793 22.043308 15.956790 15.955368 15.956242 15.956165 15.958485 15.953382 15.953095 15.952705 15.955651 15.954531 15.954158 15.955716 15.954422 15.955557 15.955504 15.953847 2.493072 2.485571 2.460786 2.818807 2.822306 2.114288 1.531786 1.583553 1.657800 1.642042 1.630873 1.709873 1.676540 1.778556 1.684100 1.579057 1.501590 1.661928 1.575142 1.661701 1.558858 1.395375 1.555285 1.609625 2.091110 1.428504 1.338668 1.366662 1.454423 1.481285 1.608115 1.820723 1.668143 1.469000 1.383837 1.494934 1.938368 1.401061 2.003346 1.387151 1.628123 1.607466 1.377909 1.364487 1.460923 2.157598 2.221420 1.722102 2.214538 2.457965 1.433713 1.298193 1.332789 2.412127 1.967349 2.018880 1.884264 1.816154 1.631584 1.553586 2.026414 1.913779 1.959639 1.595158 2.004031 1.806977 1.611469 1.152185 1.475244 1.886720 1.651026 1.175781 1.485453 1.622140 1.336195 1.384234 1.967777 2.058975 1.937542 1.328727 1.324202 1.777954 1.655667 1.500121 1.615226 1.429678 1.688350 1.250699 1.215452 1.316071 1.665372 1.320461 1.401630 1.603973 1.519580 1.543002 1.519421 1.693569 1.409339 1.875473 1.908021 1.688473 1.633473 1.576766 1.657405 1.782179 1.959373 1.951311 1.872235 1.574505 1.833089 1.650771 1.581727 1.664044 1.821439 1.947480 1.866700 1.664587 1.940932 1.872823 1.873402 2.122329 1.871434 2.152514 2.216369 2.065305 2.093353 1.935773 1.972383 2.439878 2.199629 2.213931 1.898991 2.411953 2.476154 2.335211 1.791282 2.272856 2.464833 2.220498 2.159059 2.182410 3.230373 2.527354 2.597470 2.388552 2.569843 2.283684 2.336768 2.514510 2.374155 2.487464 2.668055 2.403086 2.583647 2.639448 2.579654 2.707659 2.546404 2.604382 2.967667 2.772347 2.708634 2.681259 2.818848 2.886017 2.864282 2.897782 2.872153 2.763060 2.993294 2.938013 2.796834 2.860805 2.972567 2.809227 2.949174 2.782998 2.640510 2.769655 2.633143 2.793938 2.764514 2.879442 2.864606 2.658231 3.164243 2.864950 2.962775 2.990514 2.973647 2.739244 2.778993 2.878079 3.298077 2.952123 3.589385 4.824826 5.069139 5.241872 5.248000 5.292443 57.411426 57.409245 57.403717 57.406053 57.391622 57.400449 57.403816 57.404049 57.405968 57.399729 57.395400 57.395775 57.398008 57.398124 57.381728 57.384444 80.072236 105.852766 105.848788 105.841386 105.842917 105.840366 1.042214418405D+03 PT7319.300S 2018-02-14T15:24:37.000+01:00 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 O O O O O N C 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 H -0.191265 -0.272075 -0.443418 -0.204674 -0.276805 -0.474196 0.181373 0.354375 0.104453 0.093805 0.036015 -0.365239 -0.317768 -0.329378 -0.298212 -0.222674 -0.226053 -0.232859 -0.246765 0.123856 0.155243 -0.502122 0.379898 0.257536 0.310670 0.271622 0.278418 0.239626 0.239319 0.235207 0.236874 0.240175 0.245512 0.232731 0.386796 0.00000 -14.03885 -10.05166 -10.03017 -10.01376 -9.97363 -9.94987 -9.93880 -9.93875 -9.93705 -9.92590 -9.92501 -9.92362 -9.92308 -9.92266 -9.92174 -9.91469 -9.90874 -1.02925 -1.00829 -0.95734 -0.94574 -0.92986 -0.86815 -0.80033 -0.78594 -0.71529 -0.71317 -0.70899 -0.68227 -0.65718 -0.62161 -0.59807 -0.58023 -0.57226 -0.55270 -0.52784 -0.51411 -0.49244 -0.48447 -0.47045 -0.45694 -0.43706 -0.43279 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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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13252 0.85915 0.97433 0.86866 1.32156 1.02376 1.02931 0.43826 0.32938 0.25373 1.13240 0.85928 0.95114 0.89623 1.14738 1.00696 1.25949 0.34505 0.20993 0.47436 1.13235 0.85939 0.95255 0.89180 1.16411 1.20528 1.08008 0.39432 0.44256 0.30896 1.13254 0.85913 0.97625 0.86717 1.09872 1.25649 1.01711 0.26510 0.38716 0.37506 1.13250 0.85921 0.96713 0.87726 1.07558 1.10394 1.20453 0.25456 0.40938 0.42920 1.15914 0.83104 0.82402 0.76716 0.95996 1.10617 1.05749 0.07993 0.41762 0.26177 1.17435 0.81376 0.75311 0.47762 0.88938 0.92292 0.78749 -0.05985 -0.10251 0.16574 1.17441 0.81392 0.76592 0.34837 0.83152 0.82608 0.90256 -0.09598 0.10095 -0.02822 1.17433 0.81380 0.75190 0.49429 0.91264 0.88376 0.81289 -0.11727 -0.03167 0.18099 1.17451 0.81391 0.78619 0.30367 0.88228 0.77439 0.83152 0.11111 0.13221 0.08038 1.17425 0.81395 0.74530 0.46654 0.92484 0.85148 0.86167 -0.09305 0.17205 0.03580 1.17439 0.81401 0.75408 0.54682 0.91894 0.91729 0.77676 0.16870 0.05963 0.22899 1.17434 0.81406 0.75351 0.55011 0.95269 0.80067 0.87584 0.06909 0.18938 0.14726 1.17440 0.81397 0.75498 0.56976 0.91023 0.93647 0.75894 0.14603 0.05654 0.22383 1.17440 0.81400 0.75644 0.56513 0.92420 0.78930 0.89071 0.10176 0.17317 0.10951 1.17443 0.81413 0.75878 0.52284 0.89618 0.94531 0.75605 -0.00418 0.15040 0.20771 1.17441 0.81414 0.75617 0.53115 0.92007 0.91641 0.76895 0.12388 -0.00936 0.22517 1.17445 0.81407 0.75955 0.54476 0.92077 0.78583 0.88558 -0.02987 0.20928 0.15377 1.17438 0.81417 0.75247 0.53061 0.93801 0.80727 0.87156 0.13181 0.17573 0.04859 1.17459 0.81373 0.80012 0.27883 0.80797 0.90597 0.73640 0.07375 0.07775 0.17660 1.17463 0.81382 0.80458 0.23668 0.80422 0.78006 0.85572 0.07964 0.16231 0.13428 1.17437 0.81432 0.75199 0.67180 0.98293 0.66586 0.98003 0.20020 0.05644 0.20303 0.46686 0.14282 0.51410 0.22976 0.50333 0.18084 0.51173 0.21630 0.51190 0.21221 0.51490 0.24826 0.51490 0.24840 0.51499 0.25089 0.51495 0.24971 0.50977 0.24884 0.50917 0.24155 0.51323 0.25421 0.47085 0.14029 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 O O O O O N C 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 H -0.230671 -0.282230 -0.431393 -0.234722 -0.313297 -0.464309 0.177987 0.360469 0.124333 0.109836 0.047170 -0.359616 -0.326960 -0.345161 -0.298626 -0.221654 -0.221001 -0.218185 -0.244586 0.154294 0.154058 -0.500989 0.390319 0.256136 0.315830 0.271972 0.275891 0.236848 0.236698 0.234120 0.235343 0.241390 0.249286 0.232563 0.388860 0.00000 -4.85938110e-02 5.11692322e-01 7.71712573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1235 1.3006 1.9615 2.3567 -99.6748 -110.5451 -125.6320 3.9931 -4.9798 4.4123 12.2758 1.4055 -13.6813 3.9931 -4.9798 4.4123 -12.5552 -19.0977 -3.1789 -63.1605 -15.8411 12.1731 36.9750 5.3025 1.4067 27.6023 -6417.2611 -1816.2039 -973.8911 -417.9985 -42.6476 -219.5921 -212.2356 211.6018 -165.0564 -1281.3917 -1249.1981 -484.2449 48.2728 61.7693 -85.1289 0 -1047.1186295 7.048E-9 8.317E-6 9.1267748,1.0449554,-10.1717302,2.9687861,-3.7023256,3.2804315 C01 [X(C16H13N1O5)] -0.0485938 0.5116923 0.7717126 @ 0.000002791 0.000012376 0.000006664 -0.000008171 -0.000008673 0.000000774 0.000008360 0.000003263 -0.000000941 0.000023302 -0.000015476 -0.000011982 0.000017974 0.000006589 -0.000004200 0.000001747 0.000004936 -0.000009889 -0.000007741 -0.000005751 0.000004424 0.000000481 0.000009499 0.000008125 -0.000014735 -0.000001654 -0.000004350 0.000005092 -0.000019401 -0.000007877 0.000010438 -0.000001067 -0.000007255 0.000009784 0.000002481 0.000002733 0.000000035 0.000003151 0.000002719 0.000011747 -0.000005290 -0.000008515 -0.000006391 -0.000000104 0.000003375 -0.000006476 -0.000002670 0.000003770 0.000006502 0.000009498 -0.000004050 0.000004245 0.000000928 0.000002104 -0.000004342 -0.000003131 -0.000003319 -0.000019637 0.000032253 0.000023365 -0.000025781 -0.000021388 0.000008883 0.000004365 0.000003753 -0.000014266 -0.000003456 -0.000004981 0.000001456 -0.000000111 -0.000001185 -0.000000472 -0.000000492 -0.000001420 -0.000000838 -0.000000828 -0.000000721 -0.000001825 0.000000606 -0.000000599 0.000002300 -0.000001123 0.000000030 0.000000546 0.000001527 0.000000420 0.000001796 -0.000000416 0.000000377 0.000000926 -0.000000209 -0.000000163 0.000002686 -0.000004291 0.000002378 -0.000000248 0.000000260 0.000000549 0.000001544 -0.000002178 0.000000927 -0.000004053 -0.000002879 0.000000268 0.000005888 286.1748999999998 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000254147 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6361.inp" -scrdir="/scratch/" chk=000254147-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 000254147 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 16 16 16 16 16 14 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 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 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| 0.000127 0.000032 0.118743 0.029059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.385249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1691.1599973165 246 580 246 78 78 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 35 35 35 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 0 286.1748999999998 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327250 0.000000 6.557810 9.060015 0.000000 3.039012 2.329492 7.056448 0.000000 5.019916 7.085056 2.307772 5.352152 0.000000 2.364577 5.344251 4.271827 3.540744 2.675075 0.000000 2.428175 3.693251 6.288881 2.974102 4.165430 2.435312 0.000000 3.001139 6.415975 3.750971 4.376358 2.974020 1.409400 3.805979 0.000000 3.137052 2.395580 7.342707 2.446985 5.187418 3.585350 1.424929 4.903720 0.000000 1.265257 4.289192 5.659305 2.851499 3.892202 1.396445 1.517267 2.524851 2.571670 0.000000 4.427530 7.546467 2.408340 5.437350 2.450400 2.458152 4.856402 1.443392 5.966867 3.795988 0.000000 3.452375 4.834537 6.304225 4.358609 4.122924 3.042266 1.415119 4.374427 2.449854 2.521044 5.206957 0.000000 2.894544 6.698629 4.874557 4.682449 4.392519 2.480697 4.526531 1.424137 5.510813 3.035339 2.468150 5.249669 0.000000 4.432505 2.780529 8.272275 3.658157 6.010241 4.797062 2.457783 6.172969 1.416669 3.857633 7.142621 2.818907 6.861991 0.000000 5.401555 8.705846 2.744616 6.506546 3.699948 3.755798 6.188683 2.477149 7.279370 4.996658 1.422887 6.568919 2.831981 8.505063 0.000000 4.666321 5.035906 7.360532 5.134058 5.114980 4.406168 2.458508 5.760874 2.833236 3.827735 6.518488 1.413308 6.654905 2.442865 7.902722 0.000000 5.062175 4.185883 8.285447 4.854296 5.984987 5.131363 2.841338 6.535984 2.455871 4.350273 7.383755 2.446407 7.353731 1.411222 8.782429 1.412559 0.000000 4.240995 7.978600 5.020239 5.886126 5.165814 3.755951 5.921395 2.453519 6.900319 4.439247 2.826825 6.586927 1.406339 8.258392 2.432782 7.998455 8.741667 0.000000 5.339351 8.906048 4.147431 6.708971 4.902557 4.267870 6.644304 2.858852 7.689083 5.265502 2.459939 7.167804 2.461604 9.003139 1.403527 8.560682 9.390921 1.417830 0.000000 3.223863 1.398818 7.690321 1.253768 5.738432 3.958661 2.528202 5.048429 1.495481 2.987478 6.157843 3.817718 5.438169 2.524254 7.343522 4.324539 3.820988 6.745688 7.606832 0.000000 5.196642 7.757222 1.397072 5.788849 1.271409 2.882698 4.919674 2.536842 6.000161 4.265083 1.473249 5.023245 3.825890 6.984155 2.502507 6.160757 7.058813 4.299905 3.797816 6.373275 0.000000 5.093003 1.481947 9.725322 2.721405 7.942497 6.178530 4.934695 7.047374 3.757411 5.227249 8.153461 6.184494 7.159401 4.241350 9.176623 6.487460 5.651317 8.306171 9.255057 2.431537 8.478804 0.000000 3.258855 5.572985 3.770491 3.877327 1.804871 1.037899 2.527052 2.061933 3.646386 2.091781 2.550591 2.842448 3.367771 4.676125 3.967420 4.078591 4.856363 4.515053 4.768038 4.192814 2.394879 6.486588 0.000000 3.628007 5.808270 5.753175 5.051376 3.743581 2.872607 2.174263 4.014682 3.442155 2.708280 4.715080 1.095489 4.927815 3.914208 6.019173 2.176243 3.437592 6.170208 6.650154 4.697900 4.531658 7.100570 2.664411 0.000000 2.147500 6.092199 5.852160 4.271521 5.065789 2.706013 4.222378 2.168284 5.082369 2.715208 3.451730 5.074787 1.091002 6.443031 3.922938 6.439537 7.024954 2.182397 3.455173 4.936009 4.700556 6.535457 3.723296 4.888853 0.000000 5.179113 2.420195 9.145097 3.915610 6.905288 5.701032 3.440422 7.040922 2.165068 4.729968 8.023371 3.912078 7.665059 1.093325 9.364732 3.439530 2.183226 9.048434 9.828102 2.714522 7.874960 3.778234 5.601445 5.007409 7.192800 0.000000 6.434947 9.581038 2.334951 7.372193 3.955493 4.620534 7.019145 3.457390 8.110731 5.933772 2.165024 7.295930 3.924904 9.278161 1.093101 8.571164 9.486842 3.432932 2.176739 8.211088 2.684087 10.051216 4.644778 6.702758 5.015796 10.141521 0.000000 5.537278 6.104759 7.645878 6.206205 5.485798 5.118151 3.446876 6.398964 3.928475 4.693251 7.025446 2.175939 7.341246 3.437854 8.384204 1.095262 2.180696 8.631629 9.107375 5.419221 6.550770 7.564519 4.708326 2.501694 7.194052 4.350299 8.977829 0.000000 6.125806 4.827409 9.177732 5.791181 6.876821 6.206108 3.936379 7.610891 3.446243 5.444278 8.413260 3.440560 8.446036 2.175860 9.820394 2.180074 1.095051 9.832147 10.463988 4.696850 8.003475 6.256264 5.877487 4.344248 8.111731 2.517838 10.490635 2.516505 0.000000 4.648212 8.393627 6.085945 6.390657 6.244037 4.636844 6.614354 3.439181 7.515933 5.100083 3.922586 7.344347 2.160040 8.892056 3.426591 8.748369 9.440177 1.095776 2.181212 7.256587 5.395679 8.611296 5.480376 6.961930 2.502261 9.635876 4.343025 9.406825 10.531320 0.000000 6.345766 9.910172 4.772476 7.694811 5.849225 5.362225 7.734257 3.953196 8.766944 6.341151 3.451601 8.249153 3.451352 10.090215 2.172110 9.641970 10.484318 2.187410 1.094359 8.634697 4.673582 10.183896 5.843721 7.701834 4.359425 10.904050 2.516440 10.166744 11.557001 2.519392 0.000000 5.509599 2.133060 9.394181 2.703389 7.707367 6.220022 5.223567 7.030443 4.101038 5.477378 7.994419 6.481880 7.244078 4.621315 8.992001 6.817915 6.013087 8.329613 9.152075 2.725821 8.230802 1.103218 6.425041 7.375094 6.758787 4.177855 9.792829 7.890736 6.623060 8.700290 10.059396 0.000000 4.699200 2.128849 9.696398 2.700669 8.049995 6.043364 5.077351 6.750736 4.106420 5.070699 7.927964 6.409247 6.651893 4.835138 8.839681 6.897391 6.220436 7.721094 8.759148 2.717225 8.440294 1.102718 6.513648 7.227109 5.946771 4.542859 9.765718 7.985152 6.924236 7.909103 9.639302 1.796974 0.000000 5.986585 2.057843 10.771151 3.788312 8.927525 7.181216 5.731977 8.096710 4.452920 6.159963 9.221813 6.887884 8.192862 4.651207 10.261951 7.015963 6.023622 9.348926 10.329448 3.312895 9.517917 1.098868 7.468047 7.858044 7.519905 3.973184 11.140865 8.057773 6.471246 9.617173 11.256850 1.818062 1.816845 0.000000 7.106899 9.282698 0.994635 7.403860 2.345549 4.755493 6.507283 4.480572 7.506440 6.095623 3.253139 6.392466 5.709154 8.299437 3.734611 7.301024 8.213073 5.965806 5.138095 7.945088 1.954035 10.006209 4.069807 5.874249 6.632892 9.156304 3.300195 7.504047 9.028139 7.042617 5.762729 9.635689 10.081881 11.020102 0.000000 C16H13NO5 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 0 286.1748999999998 AuxInfo=1/0/N:22,16,17,19,18,12,14,15,13,7,9,11,8,10,21,20,6,1,3,5,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:35O1OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6s7;s8;s7;s8;s9;s11;s12;s14s16;s13;s15s18;s2s4s9;s3s5s11;s2;s6;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4503603 0.1642551 0.1395297 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= 12561 NPrTT= 65481 LenC2= 10710 LenP2D= 33989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.29D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1046.69212465608 -1046.79438392135 -0.102259265274 -1046.89292384604 -0.098539924685 -1045.99338897559 0.899534870449 -1047.04530072429 -1.051911748697 -1047.06084959616 -0.015548871879 -1047.05681915438 0.004030441788 -1047.11541846282 -0.058599308443 -1047.11820838631 -0.002789923491 -1047.11849781694 -0.000289430628 -1047.11851752224 -0.000019705304 -1047.11852303937 -0.000005517127 -1047.11862984880 -0.000106809426 -1047.11862907900 0.000000769799 -1047.11863035479 -0.000001275793 -1047.11863043584 -0.000000081053 -1047.11863046406 -0.000000028216 -1047.11863046490 -0.000000000845 -1047.11863046528 -0.000000000374 -1047.11863046525 0.000000000024 -1047.11863046529 -0.000000000040 -1047.11863047 21 1.042214412249e+03 -5.829658990490e+03 2.049165950459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062805. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.27D+02 1.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.51D+02 2.65D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.52D-01 8.14D-02. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.58D-04 1.97D-03. 89 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.48D-07 2.76D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D-11 2.82D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.25D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.566 -22.478 218.390 3.342 11.373 126.811 515.699 -49.462 442.661 20.813 47.917 234.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3097.200S 2018-02-14T15:37:40.000+01:00 -18.82148 -18.80821 -18.77937 -18.75989 -18.74411 -14.03885 -10.05167 -10.03018 -10.01377 -9.97363 -9.94987 -9.93881 -9.93875 -9.93706 -9.92590 -9.92501 -9.92361 -9.92308 -9.92265 -9.92173 -9.91469 -9.90873 -1.02925 -1.00829 -0.95734 -0.94574 -0.92987 -0.86815 -0.80034 -0.78593 -0.71529 -0.71317 -0.70899 -0.68227 -0.65718 -0.62161 -0.59807 -0.58023 -0.57226 -0.55270 -0.52784 -0.51411 -0.49244 -0.48447 -0.47045 -0.45694 -0.43706 -0.43279 -0.42351 -0.42057 -0.41436 -0.41370 -0.40613 -0.40099 -0.39533 -0.38887 -0.37849 -0.37109 -0.36459 -0.36198 -0.35214 -0.33816 -0.33643 -0.33432 -0.32527 -0.32173 -0.32030 -0.30511 -0.28880 -0.27712 -0.25743 -0.25092 -0.24483 -0.24435 -0.24280 -0.22812 -0.20824 -0.20645 -0.10113 -0.08931 -0.06374 -0.04739 -0.01119 -0.00580 -0.00045 0.03102 0.04218 0.08653 0.09050 0.09510 0.10307 0.10768 0.10915 0.12408 0.12572 0.13209 0.13646 0.14640 0.15576 0.15877 0.16159 0.17254 0.17377 0.18320 0.18653 0.19309 0.20282 0.20948 0.21418 0.22214 0.23401 0.23792 0.24188 0.24990 0.25240 0.26093 0.26508 0.26813 0.27153 0.28030 0.28553 0.29025 0.29131 0.29830 0.30627 0.31585 0.32452 0.32905 0.33408 0.34400 0.34813 0.35370 0.36053 0.36194 0.36444 0.37011 0.37572 0.38428 0.38480 0.39351 0.39647 0.40028 0.40273 0.40901 0.41508 0.42413 0.42978 0.43518 0.44457 0.44820 0.45408 0.46096 0.47407 0.48271 0.49303 0.50321 0.51625 0.52906 0.54180 0.55614 0.57355 0.58634 0.59158 0.60086 0.60955 0.61098 0.61661 0.62508 0.64579 0.65605 0.67184 0.68289 0.68468 0.69462 0.70401 0.70990 0.73947 0.75529 0.76524 0.77015 0.78565 0.79050 0.82083 0.82990 0.84247 0.87402 0.88921 0.90060 0.90819 0.91304 0.92409 0.94303 0.96012 0.97329 0.98112 0.99769 0.99980 1.01503 1.02502 1.04224 1.04979 1.05574 1.07159 1.10956 1.11870 1.13263 1.14448 1.17073 1.17680 1.19510 1.21756 1.22354 1.25270 1.29373 1.30906 1.36612 1.44094 1.46561 1.51322 1.61119 1.68315 1.70886 1.71884 1.77756 22.24638 22.31399 22.47601 22.48996 22.50664 22.55799 22.56498 22.56958 22.58033 22.59141 22.66200 22.66262 22.67920 22.69010 22.76512 22.77328 31.52177 41.45343 41.50617 41.53476 41.55321 41.57546 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 O O O O O N C 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 H -0.230612 -0.282223 -0.431373 -0.234667 -0.313292 -0.464230 0.178066 0.360415 0.124458 0.109653 0.047150 -0.359681 -0.327063 -0.345354 -0.298422 -0.221645 -0.221024 -0.218170 -0.244552 0.154204 0.154048 -0.500964 0.390318 0.256155 0.315873 0.272043 0.275829 0.236827 0.236704 0.234106 0.235326 0.241390 0.249284 0.232562 0.388861 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 O O O O O N C C C C C C C C C C C C C C C C -0.230612 -0.282223 -0.042512 -0.234667 -0.313292 -0.073912 0.178066 0.360415 0.124458 0.109653 0.047150 -0.103527 -0.011190 -0.073310 -0.022592 0.015182 0.015680 0.015936 -0.009225 0.154204 0.154048 0.222271 0.00000 4.33883536e-02 7.90218238e-01 4.83183714e-01 2.80566436e+02 -2.24782200e+01 2.18389638e+02 3.34243235e+00 1.13732799e+01 1.26811093e+02 -6.7408 -0.0011 -0.0004 -0.0003 2.3541 5.7729 10.9319 29.3010 43.3964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5836 29.2861 43.3952 60.8304 74.9488 96.3167 107.3864 111.1337 136.0338 144.5951 159.3470 185.6359 201.3379 221.5217 254.4441 278.7807 308.1587 314.8388 340.4350 388.7247 398.8543 415.6495 422.0462 488.4757 511.3640 528.9103 539.2310 580.5990 586.9818 606.4031 643.2979 674.2015 682.1580 687.2248 708.3038 735.8757 764.2009 772.4823 775.9177 788.7955 790.2895 838.1397 869.2675 891.0505 905.6052 909.2113 921.9510 971.9549 982.8807 1001.9727 1010.7521 1013.9205 1038.2401 1041.6344 1044.3545 1086.1776 1114.5906 1116.5609 1135.1077 1149.3288 1164.3227 1178.2180 1178.6743 1238.4091 1248.0884 1257.9045 1275.4933 1308.4137 1329.0895 1377.8817 1387.9898 1421.1417 1427.7491 1438.3873 1451.6189 1461.2299 1464.2288 1478.7630 1516.3526 1575.6202 1582.9775 1586.5417 1599.4960 1615.3747 1628.2533 1642.6687 3004.7877 3106.9073 3134.0603 3138.1209 3146.3725 3149.5913 3159.0587 3162.7945 3179.2382 3182.0286 3194.3347 3263.1186 3531.6989 6.1670 6.0972 6.1353 6.6010 6.5718 1.8825 2.1697 2.9401 4.0556 8.4484 5.1226 6.1282 6.1084 5.0306 6.7184 5.6094 6.1780 6.3577 6.5906 5.4117 8.0986 4.6346 3.1652 5.6613 6.4976 3.8749 4.2823 1.2037 4.9283 5.2607 6.2928 6.0259 5.5761 4.3292 4.9037 5.3098 2.5384 5.4613 2.1637 2.3113 1.7995 5.0852 6.7020 1.3119 1.3867 1.2869 7.5076 1.4031 1.3655 1.3485 1.3247 5.3931 2.7592 2.8916 3.8252 3.2787 1.2940 1.7786 1.6943 1.4774 1.6557 1.0637 1.1110 4.6270 1.8756 2.4622 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