Gaussian 09 GINC-KIMIK2019 CBGUSER 000227941 EM64L-G09RevD.01 7-Jan-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 170.10119999999995 0 1 AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9548.inp" -scrdir="/scratch/" chk=000227941.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 000227941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 13 13 13 10 30 10 12 8 12 23 6 8 14 15 7 16 17 9 19 20 10 18 11 21 22 24 25 26 13 27 28 29 1.3713 0.9956 1.2068 1.2172 1.4726 1.4056 1.0163 1.5334 1.5403 1.108 1.1104 1.5339 1.1079 1.1088 1.5354 1.1073 1.1069 1.5335 1.1343 1.5268 1.1077 1.1081 1.096 1.0959 1.096 1.5002 1.1036 1.099 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 12 6 6 6 8 8 14 5 5 5 7 7 16 6 6 6 9 9 19 4 4 4 5 5 10 7 7 7 11 11 21 1 1 2 9 9 9 24 24 25 3 3 4 12 12 12 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 30 12 23 23 8 14 15 14 15 15 7 16 17 16 17 17 9 19 20 19 20 20 5 10 18 10 18 18 11 21 22 21 22 22 2 8 8 24 25 26 25 26 26 4 13 13 27 28 29 28 29 29 113.0771 120.8824 116.721 122.396 111.2855 110.1602 109.6805 110.5826 109.069 105.9128 111.2347 109.9773 109.9688 110.0471 109.9946 105.4616 111.295 110.085 110.143 109.6782 109.7436 105.7467 112.5979 107.3754 109.1328 108.4762 110.0162 109.1572 111.6676 109.9287 109.8684 109.732 109.7073 105.7668 120.577 109.4365 129.9808 111.6543 111.7011 111.1369 107.3955 107.3341 107.3831 120.4801 124.8519 114.668 109.8038 112.3859 112.6102 106.8663 106.9858 107.8858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 12 12 12 23 23 23 8 8 23 23 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 19 19 19 20 20 20 4 4 5 5 18 18 7 7 7 21 21 21 22 22 22 3 3 3 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 8 8 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 2 8 5 10 18 5 10 18 3 13 3 13 7 16 17 7 16 17 7 16 17 4 10 18 4 10 18 4 10 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 0.8614 -179.9224 120.1325 -120.5324 -2.3351 -60.1291 59.2059 177.4033 -0.7073 179.3753 179.5695 -0.348 -179.0159 58.8054 -56.9094 57.9625 -64.2162 -179.931 -58.2373 179.584 63.8692 -70.0765 171.2305 51.8926 52.7026 -65.9904 174.6717 168.7864 50.0934 -69.2445 179.9227 58.0968 -58.1286 -57.939 -179.7649 64.0097 57.8312 -63.9947 179.7799 179.9715 57.9339 -58.0643 -57.9667 179.9958 63.9976 57.7914 -64.2461 179.7557 145.0471 -35.8336 -93.0103 86.109 26.8656 -154.0151 60.1596 -60.1193 179.9733 -177.6898 62.0314 -57.8761 -61.8974 177.8237 57.9163 0.3142 119.1191 -118.7847 -179.7724 -60.9676 61.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5751 LenP2D= 18980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00258 0.00281 0.00300 0.00316 0.00408 0.00548 0.00755 0.01022 0.01715 0.02092 0.03454 0.03481 0.03502 0.03550 0.03773 0.03976 0.04780 0.04789 0.04811 0.04819 0.04871 0.05387 0.05492 0.05555 0.06688 0.07240 0.07506 0.08254 0.08274 0.08361 0.08396 0.12149 0.12220 0.12239 0.12249 0.14821 0.15426 0.15947 0.15983 0.16000 0.16005 0.16111 0.16359 0.17224 0.18088 0.21747 0.21866 0.21969 0.22241 0.22810 0.23497 0.24778 0.25596 0.25828 0.28291 0.28941 0.29092 0.29144 0.29446 0.29828 0.31111 0.32090 0.32679 0.32738 0.32808 0.32840 0.32854 0.32901 0.32920 0.33033 0.33280 0.33807 0.33936 0.34127 0.34137 0.34440 0.36864 0.43656 0.44940 0.48499 0.50276 0.78949 0.99529 RFO step: Lambda=-1.75061231D-08. 1 2 0.00065267 0.00000022 0.00000018 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.63411 1.88157 2.36752 2.39696 2.77134 2.62648 1.93479 2.91559 2.95433 2.09604 2.09187 2.91989 2.09275 2.09343 2.92159 2.09829 2.09881 2.88201 2.09105 2.91739 2.09579 2.09535 2.09100 2.09120 2.08917 2.88631 2.07764 2.08937 2.08893 1.91391 2.12705 2.03795 2.09716 1.96685 1.91888 1.91815 1.90326 1.88141 1.87258 1.95900 1.91171 1.90996 1.91160 1.91712 1.85135 1.97000 1.91128 1.91353 1.90523 1.90546 1.85476 1.98478 1.88785 1.87239 1.91551 1.88793 1.91436 1.97124 1.90515 1.90441 1.91283 1.91328 1.85316 2.13953 1.94814 2.19492 1.93728 1.93794 1.94563 1.87811 1.88099 1.88110 2.13049 2.15192 2.00076 1.89923 1.93931 1.93913 1.90032 1.90105 1.88412 -0.00016 3.10620 1.79195 -2.35871 -0.29483 -1.56837 0.56415 2.62803 -0.08800 3.05846 -3.00360 0.14286 -3.11142 1.04444 -0.97829 1.04467 -1.08266 -3.10539 -1.01273 -3.14006 1.12040 -1.07632 3.08971 1.00162 1.05959 -1.05757 3.13753 3.08718 0.97003 -1.11806 -3.13679 1.02006 -1.00855 -1.00940 -3.13574 1.11884 1.01734 -1.10900 -3.13761 -3.13373 1.01695 -1.00119 -1.00400 -3.13649 1.12855 1.01667 -1.11582 -3.13397 2.90390 -0.27429 -1.20486 1.90014 0.86699 -2.31119 1.04460 -1.04376 -3.14146 -3.11040 1.08443 -1.01328 -1.08297 3.11186 1.01416 -0.00515 2.08700 -2.09809 3.13151 -1.05953 1.03856 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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0.00010 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00044 0.00038 0.00043 0.00037 0.00042 0.00036 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00007 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00009 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00011 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00006 0.00002 0.00000 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00018 -0.00020 -0.00001 0.00010 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00005 -0.00005 -0.00004 0.00000 0.00002 0.00002 0.00005 0.00002 -0.00003 -0.00041 -0.00071 -0.00052 0.00049 0.00019 0.00038 0.00048 0.00022 -0.00045 -0.00070 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00004 0.00026 0.00026 0.00003 0.00025 0.00024 0.00006 0.00027 0.00027 0.00022 0.00023 0.00024 0.00021 0.00023 0.00023 0.00024 0.00025 0.00026 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00031 -0.00036 -0.00048 -0.00053 -0.00055 -0.00060 -0.00021 -0.00021 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00023 -0.00058 -0.00061 -0.00057 -0.00032 -0.00035 -0.00032 -0.00007 0.00001 0.00000 0.00001 0.00003 -0.00006 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00014 0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00003 -0.00008 0.00002 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00019 -0.00024 -0.00001 0.00012 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00004 -0.00003 -0.00006 -0.00001 0.00002 0.00003 0.00005 -0.00008 -0.00019 -0.00082 -0.00117 -0.00095 0.00011 -0.00023 -0.00002 0.00048 0.00026 -0.00047 -0.00069 0.00026 0.00029 0.00028 0.00028 0.00032 0.00031 0.00028 0.00032 0.00031 0.00031 0.00055 0.00055 0.00026 0.00051 0.00050 0.00030 0.00054 0.00054 0.00032 0.00033 0.00033 0.00029 0.00031 0.00031 0.00032 0.00034 0.00034 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00013 0.00002 -0.00005 -0.00016 -0.00013 -0.00024 -0.00023 -0.00023 -0.00023 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00057 -0.00060 -0.00058 -0.00034 -0.00037 -0.00035 2.63404 1.88158 2.36752 2.39697 2.77138 2.62641 1.93480 2.91560 2.95429 2.09605 2.09188 2.91988 2.09276 2.09341 2.92159 2.09829 2.09881 2.88195 2.09107 2.91738 2.09579 2.09534 2.09099 2.09119 2.08916 2.88636 2.07763 2.08935 2.08891 1.91393 2.12708 2.03796 2.09730 1.96688 1.91883 1.91813 1.90325 1.88143 1.87260 1.95891 1.91173 1.90996 1.91160 1.91718 1.85135 1.97000 1.91127 1.91354 1.90522 1.90546 1.85475 1.98480 1.88779 1.87258 1.91527 1.88792 1.91449 1.97123 1.90515 1.90442 1.91283 1.91329 1.85316 2.13956 1.94819 2.19483 1.93729 1.93794 1.94563 1.87810 1.88099 1.88110 2.13050 2.15187 2.00080 1.89920 1.93925 1.93912 1.90034 1.90108 1.88417 -0.00024 3.10601 1.79113 -2.35988 -0.29578 -1.56826 0.56392 2.62801 -0.08752 3.05872 -3.00407 0.14217 -3.11116 1.04473 -0.97801 1.04495 -1.08234 -3.10508 -1.01245 -3.13974 1.12071 -1.07601 3.09026 1.00217 1.05985 -1.05706 3.13803 3.08748 0.97057 -1.11752 -3.13647 1.02039 -1.00822 -1.00911 -3.13543 1.11915 1.01766 -1.10866 -3.13727 -3.13374 1.01696 -1.00119 -1.00402 -3.13650 1.12854 1.01664 -1.11584 -3.13398 2.90403 -0.27427 -1.20490 1.89999 0.86687 -2.31143 1.04437 -1.04399 3.14149 -3.11065 1.08418 -1.01352 -1.08320 3.11163 1.01392 -0.00571 2.08641 -2.09867 3.13117 -1.05990 1.03821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003022 0.000653 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.339477e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 12 13 13 13 10 30 10 12 8 12 23 6 8 14 15 7 16 17 9 19 20 10 18 11 21 22 24 25 26 13 27 28 29 1.3939 0.9957 1.2528 1.2684 1.4665 1.3899 1.0238 1.5429 1.5634 1.1092 1.107 1.5451 1.1074 1.1078 1.546 1.1104 1.1106 1.5251 1.1065 1.5438 1.109 1.1088 1.1065 1.1066 1.1055 1.5274 1.0994 1.1056 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 12 6 6 6 8 8 14 5 5 5 7 7 16 6 6 6 9 9 19 4 4 4 5 5 10 7 7 7 11 11 21 1 1 2 9 9 9 24 24 25 3 3 4 12 12 12 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 30 12 23 23 8 14 15 14 15 15 7 16 17 16 17 17 9 19 20 19 20 20 5 10 18 10 18 18 11 21 22 21 22 22 2 8 8 24 25 26 25 26 26 4 13 13 27 28 29 28 29 29 109.659 121.8711 116.7659 120.1584 112.6921 109.9436 109.9016 109.0487 107.7968 107.2907 112.2424 109.5327 109.4325 109.5264 109.843 106.0747 112.8729 109.508 109.6372 109.1619 109.1747 106.2698 113.7195 108.1658 107.2798 109.7508 108.1703 109.6849 112.9436 109.157 109.1148 109.5971 109.623 106.1784 122.5861 111.6201 125.7594 110.9979 111.0357 111.4765 107.6077 107.7729 107.7789 122.068 123.296 114.6354 108.8179 111.1143 111.1039 108.8801 108.9219 107.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 12 12 12 23 23 23 8 8 23 23 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 19 19 19 20 20 20 4 4 5 5 18 18 7 7 7 21 21 21 22 22 22 3 3 3 4 4 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 10 10 8 8 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 2 8 5 10 18 5 10 18 3 13 3 13 7 16 17 7 16 17 7 16 17 4 10 18 4 10 18 4 10 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 -0.009 177.972 102.6714 -135.1444 -16.8926 -89.8609 32.3233 150.5751 -5.0422 175.2369 -172.0939 8.1852 -178.2712 59.8419 -56.0518 59.855 -62.0319 -177.9256 -58.0254 -179.9123 64.194 -61.6685 177.0274 57.3886 60.7099 -60.5941 179.767 176.8825 55.5785 -64.0604 -179.7249 58.4451 -57.7857 -57.8344 -179.6644 64.1048 58.2892 -63.5408 -179.7716 -179.5497 58.2672 -57.3638 -57.5248 -179.7079 64.6612 58.251 -63.9321 -179.563 166.3811 -15.7154 -69.0333 108.8703 49.6751 -132.4213 59.8511 -59.8029 180.0075 -178.213 62.1331 -58.0566 -62.0494 178.2966 58.107 -0.295 119.5765 -120.2118 179.422 -60.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240673 0.000000 4.401461 4.652907 0.000000 3.539712 2.877196 2.278825 0.000000 3.185117 3.260268 3.906872 2.506857 0.000000 4.437478 4.699623 3.854002 3.107485 1.533389 0.000000 5.524799 5.740371 5.362495 4.498601 2.531379 1.533891 0.000000 2.373084 2.487196 2.787249 1.472636 1.540278 2.537421 3.901248 0.000000 6.819286 7.131055 5.897535 5.481588 3.896712 2.533914 1.535356 5.071265 0.000000 1.371307 1.206825 3.874350 2.422594 2.494207 3.864674 5.019266 1.533473 6.351730 0.000000 7.984482 8.254969 7.416692 6.855717 5.065023 3.894429 2.533658 6.394570 1.526787 7.550854 0.000000 4.398579 4.054873 1.217173 1.405648 3.600214 3.746967 5.214550 2.503893 5.891437 3.524830 7.361962 0.000000 5.695141 4.915477 2.412292 2.446781 4.789042 4.859162 6.196350 3.830503 6.746652 4.681313 8.162226 1.500218 0.000000 3.739836 3.157050 4.573904 2.728316 1.108000 2.179460 2.766444 2.190908 4.195703 2.792774 5.189967 3.993682 4.930716 0.000000 2.899708 3.460842 4.668341 3.441570 1.110365 2.175084 2.762128 2.173219 4.189141 2.639259 5.184423 4.521782 5.798126 1.770649 0.000000 5.003407 4.938104 3.450906 2.778777 2.177043 1.107896 2.178378 2.775249 2.766971 4.220911 4.189204 3.188062 4.068347 2.546607 3.095073 0.000000 4.409494 5.132673 3.578383 3.479495 2.177646 1.108844 2.178418 2.760362 2.765677 4.117775 4.188412 3.829009 5.083800 3.098079 2.538758 1.764079 0.000000 2.434637 3.312591 2.320167 2.133170 2.203469 2.733859 4.172132 1.134342 5.143355 2.186305 6.539208 2.569864 4.057438 3.128405 2.587401 3.037497 2.479858 0.000000 5.368736 5.857329 5.942974 5.080010 2.766189 2.178396 1.107274 4.194019 2.174470 5.094866 2.764318 5.890119 7.005900 3.091458 2.532657 3.096997 2.544838 4.390929 0.000000 5.868204 5.689139 5.868308 4.629485 2.767210 2.178891 1.106946 4.205398 2.175064 5.180274 2.763821 5.496144 6.308585 2.539659 3.091739 2.545909 3.097594 4.729959 1.765405 0.000000 7.201165 7.291080 5.643470 5.302917 4.192159 2.765408 2.177998 5.195032 1.107693 6.575272 2.167958 5.553715 6.202309 4.397573 4.732710 2.535445 3.087521 5.311837 3.093168 2.541020 0.000000 6.799718 7.422669 5.723234 5.701571 4.191160 2.765662 2.177511 5.186174 1.108075 6.507913 2.167927 5.945810 6.912621 4.737175 4.386779 3.090191 2.533731 5.012982 2.537854 3.093263 1.766873 0.000000 4.007574 2.744591 3.198357 1.016339 2.813954 3.543458 4.736520 2.132504 5.789143 2.702980 7.055315 2.130634 2.625364 2.615617 3.769347 3.148265 4.152555 3.035274 5.359111 4.625663 5.556633 6.181455 0.000000 7.923773 8.384126 7.875199 7.287761 5.230963 4.226941 2.804956 6.619006 2.183441 7.647497 1.096049 7.886031 8.820287 5.415891 5.114225 4.761883 4.422003 6.719324 2.581694 3.127145 3.092161 2.537193 7.525832 0.000000 8.270733 8.267730 7.818300 6.980782 5.231742 4.227121 2.805259 6.626182 2.183872 7.704872 1.095851 7.595572 8.276306 5.121295 5.413553 4.422768 4.761494 6.945513 3.128655 2.581731 2.538814 3.092523 7.022061 1.766464 0.000000 8.898830 9.217356 7.955685 7.617295 5.998435 4.704486 3.491846 7.239960 2.176972 8.477320 1.096028 7.972449 8.700010 6.173556 6.166951 4.866073 4.864678 7.296542 3.773950 3.774129 2.504037 2.504100 7.855878 1.765910 1.766306 0.000000 6.415907 5.861144 2.569977 3.379005 5.638091 5.535174 6.885431 4.639974 7.259865 5.539090 8.704662 2.142508 1.103566 5.896012 6.619302 4.713830 5.592273 4.642756 7.710263 7.099634 6.655917 7.306418 3.698867 9.394445 8.899024 9.138763 0.000000 5.746497 4.672141 3.138929 2.771562 5.247514 5.585441 6.917709 4.172679 7.613661 4.683246 8.997411 2.171237 1.098997 5.264968 6.209659 4.879564 5.883689 4.530223 7.673203 6.934092 7.112955 7.837141 2.700511 9.621295 9.041976 9.599543 1.769017 0.000000 6.272723 5.323318 3.138993 2.775556 4.823464 4.730648 5.892188 4.182582 6.346318 5.148007 7.677343 2.173157 1.097929 4.800297 5.906130 3.794413 5.120569 4.559620 6.806376 5.874394 5.683493 6.644685 2.701647 8.424521 7.690113 8.179667 1.769528 1.776063 0.000000 0.995557 2.378676 5.256040 4.319215 4.029490 5.363594 6.369219 3.277204 7.715842 1.985413 8.818402 5.199829 6.402176 4.433075 3.655580 5.937505 5.379603 3.413741 6.142562 6.638519 8.126056 7.725344 4.657612 8.704101 9.061411 9.763965 7.136030 6.315013 7.009567 0.000000 0.8797535 0.3739401 0.2919390 -10.00246 -9.95649 -9.90670 -9.90023 -9.89130 -9.88842 -9.88741 -9.87575 -1.04167 -0.97344 -0.95406 -0.84711 -0.73995 -0.71276 -0.67805 -0.65606 -0.60730 -0.56582 -0.53700 -0.53361 -0.51805 -0.46962 -0.44096 -0.43329 -0.42181 -0.42029 -0.40608 -0.40319 -0.38661 -0.37389 -0.36328 -0.35542 -0.35082 -0.34305 -0.33691 -0.32593 -0.32175 -0.31271 -0.29247 -0.29173 -0.28360 -0.27736 -0.27570 -0.24374 -0.21653 -0.20821 -0.04561 -0.01568 0.03447 0.06017 0.08515 0.08802 0.10078 0.10272 0.11041 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AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322418 0.000000 4.927999 4.766042 0.000000 3.655164 2.759730 2.326496 0.000000 3.011500 3.453321 3.714619 2.537592 0.000000 4.396943 4.827968 3.428320 3.093400 1.542862 0.000000 5.382681 5.972253 4.906032 4.530996 2.563715 1.545137 0.000000 2.415665 2.475613 2.844590 1.466532 1.563366 2.585649 3.963205 0.000000 6.777738 7.331595 5.363696 5.510015 3.948446 2.575796 1.546041 5.161299 0.000000 1.393910 1.252836 4.115584 2.423063 2.526157 3.913727 5.088240 1.525094 6.443922 0.000000 7.885601 8.530027 6.906437 6.925967 5.139453 3.955965 2.575750 6.502829 1.543817 7.663297 0.000000 4.712763 3.990811 1.268414 1.389871 3.491102 3.506911 4.992973 2.496985 5.636447 3.616389 7.144271 0.000000 5.970553 4.763559 2.463490 2.456496 4.777664 4.736493 6.104600 3.843152 6.604064 4.735450 8.069057 1.527367 0.000000 3.418738 3.351680 4.440080 2.802015 1.109179 2.185896 2.813396 2.192323 4.251164 2.763870 5.278657 3.938106 4.985881 0.000000 2.635536 3.769352 4.457600 3.456581 1.106971 2.183706 2.797321 2.174256 4.242758 2.702423 5.260463 4.402673 5.771046 1.784806 0.000000 5.002553 4.957523 3.048562 2.764736 2.179308 1.107438 2.181224 2.826410 2.804789 4.238216 4.247617 2.949396 3.942758 2.531117 3.096657 0.000000 4.499973 5.234403 3.038385 3.399438 2.178281 1.107795 2.185569 2.794942 2.813450 4.186429 4.250830 3.511790 4.864026 3.098158 2.542458 1.770032 0.000000 2.613863 3.234938 2.402171 2.083073 2.178867 2.790451 4.220303 1.106537 5.250520 2.165005 6.647967 2.553271 4.044814 3.092575 2.508942 3.136304 2.542452 0.000000 5.186465 6.168012 5.489007 5.107106 2.796455 2.183167 1.110366 4.245241 2.179475 5.183966 2.798529 5.669823 6.912643 3.149143 2.571851 3.097708 2.542141 4.400611 0.000000 5.623311 5.927284 5.495504 4.704241 2.793364 2.185041 1.110641 4.262258 2.179845 5.219991 2.804553 5.337995 6.295927 2.585153 3.118023 2.543102 3.102315 4.767191 1.776917 0.000000 7.184899 7.415332 5.132925 5.331738 4.235946 2.803267 2.178430 5.285720 1.109045 6.644799 2.182174 5.308842 6.060602 4.434180 4.775888 2.575682 3.137105 5.444024 3.093265 2.531144 0.000000 6.844451 7.603310 5.114947 5.681676 4.233365 2.795401 2.177708 5.265133 1.108810 6.610990 2.182334 5.631913 6.688132 4.781344 4.436251 3.115872 2.576518 5.118614 2.535035 3.093026 1.773334 0.000000 3.919525 2.398764 3.235501 1.023848 3.068162 3.805381 5.105253 2.133396 6.150038 2.543924 7.488220 2.099960 2.595069 2.975329 3.978939 3.410620 4.289811 2.953900 5.705547 5.071416 5.911773 6.455856 0.000000 7.791660 8.707010 7.353700 7.347505 5.297768 4.278557 2.843176 6.713342 2.198175 7.765311 1.106507 7.658266 8.719795 5.505663 5.184404 4.811153 4.471352 6.795187 2.612555 3.169570 3.108542 2.548545 7.943057 0.000000 8.093895 8.541667 7.366629 7.078357 5.299426 4.283651 2.843426 6.729358 2.198736 7.793855 1.106616 7.422398 8.245130 5.204228 5.479312 4.477927 4.818702 7.045182 3.160092 2.619149 2.549439 3.109019 7.504157 1.785991 0.000000 8.852383 9.470852 7.413829 7.679069 6.079569 4.773452 3.538894 7.356717 2.203486 8.598098 1.105542 7.735996 8.574053 6.265395 6.251390 4.932814 4.937845 7.427089 3.815595 3.819964 2.529347 2.529948 8.273659 1.787005 1.787162 0.000000 6.779423 5.752951 2.578399 3.371461 5.545387 5.281200 6.625287 4.639142 6.913450 5.630683 8.393731 2.150568 1.099441 5.869568 6.508503 4.459031 5.236420 4.631075 7.451385 6.926195 6.309671 6.870485 3.659213 9.078999 8.659774 8.778881 0.000000 5.972288 4.484822 3.184656 2.767644 5.280535 5.511646 6.916359 4.144489 7.555796 4.701792 9.012097 2.184482 1.105645 5.415276 6.219671 4.811843 5.668471 4.403963 7.661508 7.047469 7.061634 7.664009 2.613215 9.621505 9.145656 9.574464 1.793857 0.000000 6.396479 5.045548 3.187661 2.758808 4.828733 4.701233 5.899433 4.182110 6.347628 5.097038 7.725250 2.184175 1.105413 4.829860 5.901022 3.766181 5.036352 4.591188 6.808753 5.927803 5.688845 6.591359 2.683285 8.463360 7.776282 8.216182 1.794136 1.788243 0.000000 0.995685 2.406509 5.794003 4.377049 3.875986 5.324655 6.241197 3.285459 7.680199 1.966777 8.728900 5.485437 6.631505 4.101544 3.473935 5.904521 5.483908 3.553993 6.005586 6.386221 8.091987 7.791594 4.462462 8.601773 8.876047 9.724903 7.482089 6.497450 7.049154 0.000000 0.8618014 0.3833294 0.2898899 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5746 LenP2D= 18963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.391272226779 -632.343927131831 0.047345094948 -632.664481493934 -0.320554362103 -632.669160378381 -0.004678884447 -632.768490273961 -0.099329895580 -632.798776790464 -0.030286516503 -632.799080813255 -0.000304022791 -632.799155663096 -0.000074849841 -632.799163837571 -0.000008174475 -632.799240198446 -0.000076360875 -632.799240251574 -0.000000053128 -632.799240286157 -0.000000034584 -632.799240323337 -0.000000037180 -632.799240331967 -0.000000008630 -632.799240332102 -0.000000000136 -632.799240332112 -0.000000000009 -632.799240332106 0.000000000006 -632.799240332 17 6.302801899640e+02 -3.107175626546e+03 1.029735364717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.43048124e-01 2.30323655e-01 8.49875809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002245622 0.013710865 -0.028295355 0.027359984 0.003888724 0.065227786 -0.002837588 -0.008380711 -0.071190838 -0.005686365 -0.002927833 -0.009899209 -0.003756588 0.002386735 -0.002714878 0.000313741 0.000888057 0.000662914 0.000631054 -0.003954535 -0.002562941 0.011414598 0.000372110 -0.002211679 -0.000706949 -0.000416636 -0.000426396 -0.022849243 -0.011477970 -0.049774968 -0.005452230 -0.003156483 -0.001531437 -0.002542420 0.019749157 0.061148896 0.008179258 -0.017284149 0.003276484 0.001547729 -0.000953907 0.000992005 0.000698236 -0.001606830 -0.000963439 -0.000099540 0.000219793 0.001329016 -0.000163983 0.001705162 0.000010633 0.001386194 0.000723434 0.020055431 -0.000120673 0.001059844 -0.001674158 0.000089041 -0.001011792 0.002124678 0.000930646 -0.000209601 0.001071892 0.000725999 0.000921204 -0.000515053 0.003026137 -0.001482783 0.004743423 -0.000829740 0.006082021 -0.002809713 0.000223933 0.000295863 0.006924889 -0.005052252 -0.004117898 -0.001853107 -0.001185435 0.002329491 -0.001213358 0.002220987 0.003539149 0.002727831 -0.004178921 0.000889868 0.003612834 -0.001039989 -0.001780350 0.003727818 0.071190838 0.014853767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.812136989610 -632.812150070217 -0.000013080607 -632.812149993650 0.000000076567 -632.812150127454 -0.000000133804 -632.812150162278 -0.000000034823 -632.812150166967 -0.000000004690 -632.812150167050 -0.000000000083 -632.812150167059 -0.000000000008 -632.812150167074 -0.000000000016 -632.812150167 9 6.297396480811e+02 -3.100125577870e+03 1.026534941093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 939524096 MDV= 847885616 LenX= 847885616 LenY= 847858279 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= 13530 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 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 -18.827479 -18.784487 -18.732031 -14.027783 -10.052897 -10.003435 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85936 0.95523 0.88676 1.21720 1.02104 1.20796 0.44864 0.23499 0.44060 1.13254 0.85916 0.97696 0.85185 1.05363 1.27158 1.04968 0.30241 0.44942 0.29160 1.13252 0.85919 0.97156 0.86633 1.05489 1.29197 1.03043 0.37847 0.45122 0.24376 1.15916 0.83117 0.82321 0.71428 1.14281 0.96000 1.01059 0.43156 0.10629 0.20352 1.17433 0.81416 0.72672 0.63252 0.82472 0.90632 0.91867 0.03670 0.16021 0.18994 1.17428 0.81422 0.72382 0.62442 0.85570 0.88480 0.92111 0.02878 0.12476 0.19356 1.17431 0.81422 0.72381 0.61904 0.85897 0.88382 0.90730 0.04799 0.14118 0.18771 1.17430 0.81407 0.73138 0.60081 0.87902 0.79238 0.94494 0.03413 -0.00744 0.17061 1.17431 0.81428 0.72458 0.60778 0.85360 0.88341 0.91304 0.04336 0.15070 0.19312 1.17469 0.81382 0.80909 0.25766 0.80376 0.83816 0.77619 0.15352 0.12292 0.11759 1.17426 0.81436 0.72490 0.68479 0.87337 0.91229 0.91340 0.14925 0.22279 0.22696 1.17460 0.81421 0.79577 0.23243 0.75562 0.86269 0.84676 0.14298 0.07975 0.05487 1.17419 0.81431 0.72481 0.71926 0.91547 0.90294 0.92043 0.19547 0.20132 0.21884 0.51255 0.28563 0.51121 0.26169 0.51337 0.28196 0.51189 0.27535 0.50140 0.20407 0.51345 0.29796 0.51372 0.29838 0.51404 0.28880 0.51389 0.28453 0.48851 0.18655 0.51093 0.27930 0.51102 0.28047 0.51126 0.27155 0.50532 0.23242 0.50514 0.25822 0.50544 0.25924 0.47152 0.14235 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.404154 -0.238838 -0.280340 -0.382594 -0.384284 -0.345458 -0.358349 -0.134199 -0.358182 0.132593 -0.696379 0.240333 -0.787033 0.201815 0.227102 0.204673 0.212765 0.294535 0.188586 0.187897 0.197166 0.201580 0.324936 0.209769 0.208512 0.217194 0.262268 0.236640 0.235315 0.386132 0.00000 -7.04183338e-02 6.23315634e-01 8.72862228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1790 1.5843 2.2186 2.7321 -79.7431 -73.2987 -84.3702 0.4230 0.4923 -8.7559 -0.6058 5.8386 -5.2329 0.4230 0.4923 -8.7559 72.5383 47.5386 -0.6069 49.5034 -1.7196 -13.5105 12.6307 3.6680 8.3904 -17.3122 -3535.4085 -1142.8925 -293.2113 -91.3239 -99.3328 9.9445 -45.7313 -76.7671 -26.9093 -725.9999 -639.4529 -310.0203 -49.5109 -29.9774 -39.8946 0 -632.8121502 3.414E-9 1.057E-5 -0.4503639,4.3408858,-3.8905219,0.3144576,0.3660353,-6.5097762 C01 [X(C9H17N1O3)] -0.0704183 0.6233156 0.8728622 @ 0.000008702 -0.000028423 0.000022297 -0.000009250 -0.000013276 -0.000006291 0.000010482 -0.000005497 -0.000011317 0.000040329 -0.000009240 0.000003143 0.000007893 0.000020690 0.000007130 -0.000000973 -0.000011535 -0.000005945 0.000001640 0.000007051 0.000005257 0.000017561 -0.000010205 -0.000007489 -0.000000886 0.000000462 -0.000001828 -0.000032689 0.000024034 -0.000012022 0.000001739 0.000002735 0.000002835 -0.000031531 0.000016658 0.000021801 0.000010363 -0.000016450 0.000003776 0.000002197 -0.000004077 0.000000531 -0.000001818 0.000003061 -0.000002105 -0.000000155 -0.000000394 -0.000002993 0.000002913 0.000001606 0.000003860 -0.000013874 0.000012923 -0.000014640 -0.000000651 -0.000000587 0.000001691 0.000000045 0.000000849 0.000000990 -0.000000568 0.000001155 -0.000000353 -0.000000682 0.000000255 0.000001063 -0.000010487 -0.000001358 0.000008450 0.000000682 -0.000001226 0.000004507 0.000000187 -0.000001683 -0.000003266 0.000002582 0.000004513 -0.000000333 -0.000004694 0.000002862 -0.000005181 -0.000002224 -0.000001840 -0.000009949 0.000002406 0.000001910 -0.000007513 0.000000761 0.000005028 0.000003892 170.10119999999995 AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227941 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10228.inp" -scrdir="/scratch/" chk=000227941-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 000227941 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000107 0.000041 0.084134 0.025753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.400766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.0388137511 164 380 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322419 0.000000 4.928000 4.766042 0.000000 3.655164 2.759730 2.326496 0.000000 3.011500 3.453321 3.714620 2.537593 0.000000 4.396943 4.827969 3.428320 3.093400 1.542863 0.000000 5.382681 5.972253 4.906032 4.530996 2.563714 1.545137 0.000000 2.415666 2.475614 2.844590 1.466532 1.563366 2.585648 3.963204 0.000000 6.777737 7.331594 5.363695 5.510015 3.948446 2.575795 1.546040 5.161298 0.000000 1.393910 1.252836 4.115584 2.423062 2.526157 3.913726 5.088239 1.525094 6.443921 0.000000 7.885601 8.530026 6.906437 6.925967 5.139453 3.955965 2.575750 6.502828 1.543818 7.663297 0.000000 4.712763 3.990811 1.268415 1.389871 3.491103 3.506910 4.992972 2.496985 5.636447 3.616389 7.144270 0.000000 5.970554 4.763559 2.463490 2.456497 4.777665 4.736493 6.104600 3.843152 6.604064 4.735451 8.069056 1.527367 0.000000 3.418738 3.351681 4.440080 2.802015 1.109179 2.185896 2.813396 2.192323 4.251163 2.763870 5.278656 3.938106 4.985881 0.000000 2.635536 3.769352 4.457600 3.456581 1.106971 2.183706 2.797321 2.174256 4.242757 2.702423 5.260462 4.402673 5.771046 1.784806 0.000000 5.002553 4.957523 3.048562 2.764736 2.179308 1.107438 2.181224 2.826409 2.804789 4.238216 4.247617 2.949395 3.942758 2.531117 3.096656 0.000000 4.499972 5.234403 3.038385 3.399438 2.178280 1.107795 2.185569 2.794941 2.813450 4.186428 4.250830 3.511790 4.864026 3.098157 2.542457 1.770032 0.000000 2.613863 3.234939 2.402171 2.083073 2.178868 2.790451 4.220303 1.106537 5.250519 2.165005 6.647967 2.553271 4.044814 3.092575 2.508942 3.136304 2.542452 0.000000 5.186466 6.168013 5.489008 5.107106 2.796455 2.183168 1.110366 4.245241 2.179474 5.183966 2.798528 5.669824 6.912644 3.149143 2.571851 3.097708 2.542141 4.400611 0.000000 5.623310 5.927285 5.495504 4.704242 2.793363 2.185042 1.110642 4.262258 2.179845 5.219991 2.804553 5.337995 6.295928 2.585152 3.118023 2.543102 3.102315 4.767191 1.776918 0.000000 7.184898 7.415333 5.132925 5.331738 4.235946 2.803267 2.178430 5.285719 1.109045 6.644798 2.182174 5.308841 6.060602 4.434179 4.775887 2.575682 3.137105 5.444024 3.093265 2.531144 0.000000 6.844451 7.603310 5.114947 5.681676 4.233364 2.795401 2.177708 5.265132 1.108809 6.610989 2.182334 5.631913 6.688132 4.781343 4.436251 3.115872 2.576519 5.118613 2.535034 3.093026 1.773334 0.000000 3.919525 2.398763 3.235502 1.023848 3.068162 3.805381 5.105253 2.133396 6.150038 2.543924 7.488220 2.099960 2.595070 2.975329 3.978939 3.410620 4.289810 2.953900 5.705548 5.071416 5.911773 6.455856 0.000000 7.791659 8.707010 7.353699 7.347505 5.297767 4.278557 2.843175 6.713341 2.198175 7.765310 1.106508 7.658266 8.719795 5.505663 5.184403 4.811153 4.471352 6.795187 2.612554 3.169570 3.108543 2.548545 7.943057 0.000000 8.093895 8.541668 7.366630 7.078358 5.299426 4.283652 2.843426 6.729358 2.198737 7.793854 1.106616 7.422399 8.245131 5.204227 5.479311 4.477927 4.818703 7.045183 3.160092 2.619149 2.549440 3.109020 7.504158 1.785991 0.000000 8.852383 9.470852 7.413829 7.679069 6.079569 4.773452 3.538894 7.356716 2.203486 8.598098 1.105542 7.735996 8.574053 6.265395 6.251389 4.932815 4.937845 7.427089 3.815595 3.819964 2.529347 2.529948 8.273659 1.787006 1.787162 0.000000 6.779423 5.752951 2.578398 3.371461 5.545387 5.281199 6.625287 4.639142 6.913450 5.630683 8.393731 2.150567 1.099440 5.869567 6.508502 4.459030 5.236419 4.631075 7.451385 6.926195 6.309671 6.870484 3.659212 9.078999 8.659774 8.778880 0.000000 5.972289 4.484822 3.184657 2.767645 5.280536 5.511647 6.916360 4.144489 7.555796 4.701792 9.012097 2.184483 1.105645 5.415276 6.219671 4.811843 5.668471 4.403963 7.661508 7.047469 7.061635 7.664009 2.613216 9.621505 9.145656 9.574465 1.793857 0.000000 6.396480 5.045548 3.187662 2.758809 4.828734 4.701234 5.899434 4.182111 6.347629 5.097038 7.725250 2.184175 1.105414 4.829861 5.901023 3.766181 5.036353 4.591189 6.808755 5.927804 5.688846 6.591360 2.683286 8.463361 7.776283 8.216182 1.794135 1.788243 0.000000 0.995684 2.406510 5.794003 4.377048 3.875986 5.324655 6.241197 3.285460 7.680199 1.966776 8.728900 5.485436 6.631505 4.101545 3.473935 5.904521 5.483907 3.553992 6.005586 6.386221 8.091987 7.791593 4.462462 8.601772 8.876047 9.724903 7.482088 6.497451 7.049155 0.000000 C9H17NO3 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 0 170.10119999999995 AuxInfo=1/0/N:11,13,9,7,6,5,12,8,10,4,3,1,2/CRV:7.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCC3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s1s2s8;s9;s3s4;s12;s5;s5;s6;s6;s8;s7;s7;s9;s9;s4;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8618013 0.3833295 0.2898899 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= 6328 NPrTT= 31699 LenC2= 5746 LenP2D= 18963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.72D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.405501376795 -632.517837339392 -0.112335962596 -632.588133696174 -0.070296356783 -631.795297517029 0.792836179145 -632.738717999981 -0.943420482951 -632.743300383487 -0.004582383506 -632.761685073467 -0.018384689980 -632.807681350709 -0.045996277242 -632.811904199451 -0.004222848743 -632.812110219948 -0.000206020496 -632.812115897694 -0.000005677746 -632.812152294888 -0.000036397194 -632.812151096017 0.000001198871 -632.812152600322 -0.000001504305 -632.812152603575 -0.000000003253 -632.812152617144 -0.000000013570 -632.812152618317 -0.000000001173 -632.812152618305 0.000000000012 -632.812152618348 -0.000000000042 -632.812152618 19 6.297396719552e+02 -3.100125588026e+03 1.026534949701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 939524096 MDV= 847885340 LenX= 847885340 LenY= 847858003 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791989. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.20D+02 4.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 4.09D+01 2.21D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 5.22D-02 3.23D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 3.18D-05 4.78D-04. 44 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 2.19D-09 4.44D-06. 4 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 1.38D-13 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.823 -2.127 120.162 -8.425 -1.024 96.966 170.448 -3.104 184.359 -32.712 3.256 197.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.900S Sun Jan 7 06:47:00 2018 -18.82747 -18.78448 -18.73202 -14.02778 -10.05289 -10.00343 -9.96314 -9.90712 -9.90240 -9.88828 -9.88760 -9.88664 -9.87819 -1.03458 -0.95500 -0.94498 -0.85029 -0.73650 -0.70975 -0.67267 -0.65504 -0.60466 -0.57078 -0.53742 -0.53511 -0.51202 -0.47088 -0.44719 -0.42860 -0.42033 -0.41657 -0.41041 -0.39846 -0.38378 -0.37143 -0.36035 -0.35652 -0.35010 -0.34490 -0.33907 -0.32428 -0.31280 -0.30844 -0.29370 -0.28764 -0.28376 -0.27833 -0.27349 -0.25035 -0.22007 -0.20197 -0.06687 -0.02401 0.02326 0.05966 0.08724 0.09058 0.09912 0.10383 0.11202 0.12316 0.12872 0.14246 0.14524 0.14987 0.15431 0.16192 0.16609 0.17508 0.17756 0.18058 0.18416 0.18640 0.19765 0.21237 0.21903 0.22859 0.23369 0.23944 0.24726 0.25768 0.26124 0.26731 0.27593 0.28307 0.28377 0.30695 0.30948 0.31963 0.32678 0.33402 0.34206 0.36102 0.37465 0.38864 0.39600 0.40960 0.42153 0.44501 0.45242 0.45943 0.47894 0.48613 0.49787 0.50727 0.53042 0.53083 0.56553 0.58629 0.60789 0.62794 0.64194 0.65454 0.69508 0.72245 0.72727 0.76325 0.80153 0.80870 0.82351 0.84330 0.85920 0.86376 0.87486 0.90941 0.94537 0.94977 0.97775 0.99953 1.01610 1.02656 1.04192 1.05727 1.06514 1.07398 1.08714 1.10372 1.12395 1.15236 1.16134 1.18250 1.18586 1.22678 1.26293 1.27989 1.35140 1.43596 1.50499 1.58766 1.67395 1.70976 22.38745 22.40829 22.52200 22.57841 22.61160 22.61365 22.64322 22.66943 22.68891 31.48013 41.44454 41.51014 41.56456 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.404166 -0.238842 -0.280365 -0.382665 -0.384017 -0.345617 -0.358306 -0.134363 -0.358232 0.132653 -0.696335 0.240509 -0.787133 0.201768 0.227055 0.204694 0.212780 0.294540 0.188590 0.187886 0.197178 0.201586 0.324937 0.209762 0.208500 0.217189 0.262280 0.236668 0.235331 0.386135 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.018030 -0.238842 -0.280365 -0.057729 0.044806 0.071857 0.018170 0.160177 0.040532 0.132653 -0.060884 0.240509 -0.052854 0.00000 4.14174873e-02 -6.33916380e-01 -8.67184586e-01 1.25823478e+02 -2.12738843e+00 1.20162102e+02 -8.42487506e+00 -1.02370915e+00 9.69663245e+01 -73.0143 -4.0574 -0.0009 -0.0007 -0.0004 3.2160 6.7841 36.6029 41.7094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -72.9931 36.4952 41.6809 51.0120 61.1785 72.6895 90.0503 119.8617 123.8968 154.7913 179.9219 225.8162 228.7168 280.2877 331.3620 356.6802 407.6369 444.3609 503.8125 565.0647 588.8708 598.7084 601.8162 617.3016 701.0864 722.2741 751.9328 829.6213 866.9847 891.7053 918.3439 958.9576 972.8470 995.3941 1018.5349 1033.2043 1058.7113 1061.8003 1076.8087 1105.9404 1113.9568 1164.5980 1202.8972 1220.5020 1245.5663 1256.7591 1266.4228 1287.6851 1297.2566 1303.2215 1321.7360 1339.2984 1347.5708 1358.1226 1374.5575 1389.6796 1445.0610 1456.5813 1462.5062 1467.1728 1469.0622 1476.7509 1479.0823 1487.6410 1490.9618 1621.9057 1650.4079 2950.6683 2969.2340 2971.3488 2973.9138 2986.4275 2990.5299 2992.1750 3020.0403 3023.4490 3035.6867 3059.5890 3068.2886 3070.8852 3076.5267 3134.9795 3512.9677 3522.9351 1.0675 3.0715 4.2405 2.0155 7.8226 3.9663 3.5319 2.9763 1.7222 4.2453 3.4286 3.5200 1.1446 6.1876 3.5264 3.4854 3.2833 3.0918 3.0192 2.0791 2.0379 1.4002 3.2710 2.6179 3.5544 1.0805 1.1724 1.3446 4.6352 2.0314 1.6499 4.0992 1.3782 1.8862 3.4357 1.6878 2.6197 2.2892 2.3891 2.3573 2.2609 2.5156 1.5282 1.2671 1.4100 1.4506 1.5746 1.0662 1.1685 1.3224 1.2542 2.2439 1.4674 1.6101 1.2608 1.2182 1.1824 1.0744 1.0744 1.0490 1.0781 1.0438 1.0744 1.0901 1.6930 6.5336 8.2656 1.0588 1.0570 1.0389 1.0608 1.0595 1.0379 1.0986 1.0967 1.0893 1.0991 1.1035 1.1010 1.0992 1.0982 1.0985 1.0642 1.0774 0.0034 0.0024 0.0043 0.0031 0.0173 0.0123 0.0169 0.0252 0.0156 0.0599 0.0654 0.1058 0.0353 0.2864 0.2281 0.2613 0.3214 0.3597 0.4515 0.3911 0.4164 0.2957 0.6980 0.5878 1.0293 0.3321 0.3906 0.5452 2.0528 0.9517 0.8198 2.2210 0.7685 1.1011 2.1000 1.0616 1.7300 1.5206 1.6322 1.6987 1.6530 2.0102 1.3028 1.1121 1.2889 1.3499 1.4879 1.0416 1.1585 1.3233 1.2909 2.3714 1.5700 1.7498 1.4035 1.3861 1.4547 1.3430 1.3540 1.3304 1.3708 1.3412 1.3849 1.4214 2.2174 10.1264 13.2650 5.4314 5.4908 5.4044 5.5279 5.5677 5.4691 5.7953 5.8936 5.8671 5.9678 6.0861 6.1071 6.1073 6.1245 6.3607 7.7377 7.8784 0.0279 0.0917 2.9386 1.0283 4.5234 4.6698 4.2730 3.7321 0.2442 5.4843 3.8748 0.9342 0.0355 2.0798 0.3805 6.1100 3.3783 17.4971 33.3678 7.5687 39.5144 193.2391 4.3300 28.4430 43.6929 11.8023 1.5349 6.9115 8.0223 4.1783 0.6312 10.4691 6.6037 1.9236 2.6747 9.6326 150.5236 90.3674 1.9770 5.0389 15.8991 3.0460 1.0420 15.1753 6.1849 9.0714 25.8320 1.0878 3.1116 8.9304 15.5197 122.7537 1.4055 2.2028 59.5382 11.0654 101.0940 1.5976 2.7203 20.0719 4.2458 11.0295 9.8521 29.5589 146.5557 227.9587 168.7488 14.4607 49.1524 28.5811 11.0417 60.4350 8.5366 3.7605 6.4724 12.4815 6.1306 35.2588 118.9306 52.3675 15.7070 8.2980 31.1500 37.7695 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 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