Gaussian 09 GINC-KIMIK2103 CBGUSER 000017015 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20987.inp" -scrdir="/scratch/" chk=000017015.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017015 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 16 16 14 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 14.0030740 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 2 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 12 12 12 13 14 14 14 11 13 4 11 17 7 8 9 10 12 11 13 15 16 9 18 10 19 20 21 22 23 24 14 25 26 27 1.2283 1.23 1.4157 1.3884 1.0178 1.3848 1.3848 1.3948 1.3949 1.4914 1.5169 1.5138 1.0953 1.0958 1.3949 1.0864 1.3948 1.0798 1.0869 1.0871 1.0954 1.0953 1.0945 1.5062 1.0928 1.0935 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 3 3 7 9 9 10 11 11 11 13 13 15 4 4 9 4 4 10 5 5 7 5 5 8 1 1 3 5 5 5 22 22 23 2 2 6 13 13 13 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 17 17 7 8 8 10 12 12 13 15 16 15 16 16 9 18 18 10 19 19 7 20 20 8 21 21 3 6 6 22 23 24 23 24 24 6 14 14 25 26 27 26 27 27 127.4438 115.0169 117.5393 119.2525 119.2821 121.4654 120.0 120.0026 119.9974 113.8734 110.2042 107.7195 108.4971 108.536 107.834 119.2668 121.3148 119.4184 119.2622 125.1801 115.5575 120.0006 120.6923 119.3069 120.005 120.6002 119.3947 127.6133 120.1888 112.1818 111.1331 111.1682 110.071 106.9804 108.7013 108.6853 122.5434 121.1532 116.3007 109.5907 109.7257 109.5658 108.8269 110.2279 108.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 4 4 17 17 3 3 8 8 3 3 7 7 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 15 15 16 16 11 11 15 15 16 16 4 4 18 18 4 4 19 19 2 2 2 6 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 4 4 4 4 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 7 8 7 8 1 6 1 6 9 18 9 18 10 19 10 19 7 20 7 20 8 21 8 21 22 23 24 22 23 24 1 3 1 3 1 3 2 14 2 14 2 14 5 20 5 20 5 21 5 21 25 26 27 25 26 27 -179.9982 -0.0065 0.0894 -179.919 -1.468 -179.9988 178.4425 -0.0882 -179.9951 0.0205 0.0135 -179.9709 -179.9968 -0.1572 -0.0054 179.8342 0.0082 179.8755 -179.9689 -0.1015 0.0 -179.8622 179.9771 0.1149 -149.1337 -30.0927 90.3882 30.8893 149.9303 -89.5888 -86.2835 92.37 151.5376 -29.8089 34.1389 -147.2076 -4.6036 175.9975 118.5111 -60.8879 -124.5666 56.0345 -0.0148 -179.8839 179.97 0.1008 -0.0015 179.8624 -179.8561 0.0077 120.3516 0.9121 -118.5853 -60.2405 -179.68 60.8226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5465 LenP2D= 18363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.22D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00368 0.00667 0.00880 0.01348 0.01634 0.01745 0.02040 0.02158 0.02161 0.02179 0.02191 0.02221 0.02243 0.02279 0.02493 0.03298 0.03951 0.04410 0.06423 0.06871 0.07209 0.07261 0.07566 0.10621 0.14201 0.15870 0.15985 0.16000 0.16000 0.16000 0.16003 0.16013 0.16093 0.16199 0.16388 0.18078 0.22017 0.22839 0.23014 0.23400 0.24360 0.24506 0.25004 0.25006 0.25103 0.29696 0.30802 0.31960 0.33789 0.34134 0.34183 0.34204 0.34215 0.34293 0.34403 0.34485 0.34570 0.35113 0.35170 0.35235 0.35919 0.39759 0.42339 0.43750 0.45144 0.45617 0.46506 0.47655 0.49506 0.52127 0.56363 0.61543 0.89258 0.93434 RFO step: Lambda=-3.87078931D-07. 1 2 3 0.00154595 0.00000198 0.00000000 0.00000202 0.00000125 0.00000125 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 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 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 2.39687 2.39554 2.69300 2.60858 1.95765 2.68416 2.68309 2.68158 2.67966 2.87080 2.93238 2.89024 2.10071 2.08285 2.66171 2.07364 2.66670 2.06262 2.07251 2.07318 2.08712 2.08716 2.09334 2.86461 2.09312 2.07965 2.08959 2.23795 2.04539 1.99811 2.04616 2.15517 2.08185 2.05260 2.11401 2.11643 2.07619 1.86052 1.86327 1.86411 1.93454 1.85222 2.10064 2.08937 2.09316 2.08369 2.08543 2.11404 2.11598 2.08613 2.08108 2.13159 2.08016 2.07143 2.19693 2.07797 2.00753 1.94591 1.94698 1.94091 1.88394 1.87066 1.87177 2.12689 2.11713 2.03912 1.91042 1.92932 1.93589 1.90375 1.86184 1.92116 3.10985 -0.03287 0.03531 -3.10742 0.00343 3.10272 3.07949 -0.10440 3.13779 -0.01013 -0.00272 3.13254 -3.13775 0.01159 0.00269 -3.13116 0.00623 -3.13314 -3.11757 0.02624 -0.00630 3.13322 3.11748 -0.02618 -2.61313 -0.50542 1.58338 0.54690 2.65461 -1.53977 -2.63365 0.54715 1.54384 -1.55855 -0.43023 2.75058 -0.63263 2.51927 1.47125 -1.66003 -2.80173 0.35017 -0.00185 3.13753 -3.13710 0.00228 0.00191 -3.13762 3.13562 -0.00391 1.93401 -0.16336 -2.29942 -1.21784 2.96798 0.83192 0.00019 0.00000 -0.00007 -0.00016 -0.00012 0.00005 0.00008 0.00003 -0.00003 -0.00008 0.00003 -0.00009 0.00000 0.00003 -0.00013 0.00002 -0.00013 0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00011 0.00004 -0.00008 0.00011 -0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00012 0.00013 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00007 0.00007 -0.00002 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00012 -0.00003 -0.00021 -0.00043 -0.00036 0.00014 0.00015 0.00009 -0.00006 -0.00018 0.00026 -0.00023 -0.00007 0.00000 -0.00022 0.00007 -0.00021 0.00005 0.00003 0.00006 0.00001 0.00000 0.00005 0.00006 0.00011 0.00002 -0.00005 0.00024 -0.00059 0.00050 -0.00016 0.00026 -0.00010 -0.00007 0.00001 0.00006 -0.00045 -0.00026 -0.00027 0.00060 0.00031 0.00011 0.00004 -0.00006 0.00003 -0.00002 -0.00065 0.00067 0.00003 -0.00005 0.00002 0.00012 -0.00003 -0.00008 -0.00017 -0.00003 0.00023 -0.00005 -0.00009 0.00003 0.00022 -0.00007 -0.00004 -0.00005 -0.00002 0.00006 -0.00032 0.00010 0.00024 -0.00014 -0.00017 0.00026 0.00232 0.00264 -0.00039 -0.00007 -0.00153 -0.00066 0.00108 0.00195 0.00035 0.00044 0.00004 0.00013 -0.00054 -0.00093 -0.00021 -0.00060 -0.00041 -0.00030 -0.00032 -0.00021 0.00024 0.00016 0.00015 0.00007 0.00008 0.00026 0.00018 0.00018 0.00036 0.00027 0.00024 -0.00056 -0.00005 -0.00085 0.00007 -0.00073 -0.00260 -0.00239 -0.00276 -0.00254 -0.00212 -0.00191 0.00028 0.00017 0.00019 0.00008 0.00007 0.00014 0.00046 0.00053 -0.00246 -0.00215 -0.00272 -0.00267 -0.00237 -0.00294 0.00014 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00005 0.00001 0.00000 -0.00004 -0.00003 -0.00011 0.00002 0.00007 -0.00004 0.00000 -0.00007 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00007 0.00006 0.00002 0.00000 0.00001 0.00000 0.00008 0.00031 -0.00023 0.00006 -0.00006 -0.00018 -0.00002 0.00000 0.00002 -0.00002 -0.00023 0.00025 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00018 0.00016 -0.00002 0.00000 0.00003 0.00004 -0.00003 -0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00010 0.00004 -0.00003 -0.00002 0.00007 -0.00037 -0.00012 -0.00004 0.00020 0.00003 0.00022 -0.00029 -0.00010 0.00022 0.00006 -0.00001 -0.00017 -0.00005 -0.00005 0.00020 0.00020 0.00057 0.00018 0.00033 -0.00006 -0.00038 -0.00026 -0.00014 -0.00002 0.00036 0.00040 0.00039 0.00011 0.00015 0.00014 -0.00006 -0.00024 -0.00045 -0.00064 -0.00029 -0.00047 0.00139 0.00112 0.00190 0.00164 0.00170 0.00143 -0.00038 0.00001 -0.00022 0.00017 0.00000 -0.00012 0.00000 -0.00012 -0.00075 -0.00068 -0.00073 -0.00049 -0.00042 -0.00047 0.00026 -0.00003 -0.00017 -0.00048 -0.00035 0.00015 0.00020 0.00010 -0.00007 -0.00022 0.00023 -0.00034 -0.00005 0.00008 -0.00026 0.00007 -0.00028 0.00006 0.00004 0.00008 0.00001 0.00000 0.00007 0.00008 0.00011 0.00002 -0.00003 0.00027 -0.00063 0.00049 -0.00023 0.00031 -0.00008 -0.00008 0.00002 0.00006 -0.00038 0.00005 -0.00049 0.00067 0.00024 -0.00006 0.00001 -0.00006 0.00005 -0.00004 -0.00088 0.00092 0.00004 -0.00008 0.00004 0.00013 -0.00006 -0.00008 -0.00014 -0.00022 0.00039 -0.00007 -0.00010 0.00006 0.00026 -0.00010 -0.00005 -0.00001 -0.00006 0.00006 -0.00028 0.00000 0.00029 -0.00016 -0.00019 0.00033 0.00195 0.00252 -0.00043 0.00014 -0.00150 -0.00044 0.00079 0.00185 0.00057 0.00050 0.00003 -0.00004 -0.00059 -0.00098 -0.00001 -0.00040 0.00016 -0.00012 0.00001 -0.00027 -0.00014 -0.00010 0.00000 0.00005 0.00044 0.00066 0.00057 0.00029 0.00051 0.00041 0.00018 -0.00081 -0.00050 -0.00148 -0.00022 -0.00121 -0.00121 -0.00126 -0.00085 -0.00090 -0.00043 -0.00048 -0.00010 0.00018 -0.00004 0.00025 0.00007 0.00003 0.00046 0.00041 -0.00322 -0.00284 -0.00345 -0.00316 -0.00278 -0.00340 2.39713 2.39551 2.69283 2.60810 1.95730 2.68431 2.68329 2.68168 2.67960 2.87058 2.93260 2.88990 2.10066 2.08293 2.66145 2.07371 2.66642 2.06268 2.07255 2.07326 2.08713 2.08716 2.09341 2.86469 2.09323 2.07967 2.08957 2.23822 2.04476 1.99860 2.04593 2.15548 2.08178 2.05252 2.11404 2.11649 2.07582 1.86057 1.86278 1.86477 1.93479 1.85216 2.10065 2.08931 2.09320 2.08366 2.08455 2.11496 2.11602 2.08605 2.08111 2.13172 2.08011 2.07135 2.19679 2.07775 2.00793 1.94584 1.94688 1.94097 1.88420 1.87056 1.87172 2.12688 2.11707 2.03918 1.91015 1.92932 1.93618 1.90359 1.86165 1.92149 3.11180 -0.03036 0.03488 -3.10728 0.00193 3.10228 3.08028 -0.10255 3.13836 -0.00963 -0.00269 3.13250 -3.13834 0.01061 0.00268 -3.13155 0.00639 -3.13326 -3.11756 0.02596 -0.00644 3.13312 3.11749 -0.02613 -2.61270 -0.50476 1.58395 0.54718 2.65512 -1.53936 -2.63347 0.54635 1.54334 -1.56003 -0.43045 2.74937 -0.63385 2.51801 1.47040 -1.66093 -2.80216 0.34970 -0.00196 3.13771 -3.13713 0.00253 0.00198 -3.13759 3.13608 -0.00350 1.93079 -0.16619 -2.30287 -1.22100 2.96520 0.82852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000044 0.006965 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.884540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 12 12 12 13 14 14 14 11 13 4 11 17 7 8 9 10 12 11 13 15 16 9 18 10 19 20 21 22 23 24 14 25 26 27 1.2684 1.2677 1.4251 1.3804 1.0359 1.4204 1.4198 1.419 1.418 1.5192 1.5517 1.5295 1.1116 1.1022 1.4085 1.0973 1.4112 1.0915 1.0967 1.0971 1.1045 1.1045 1.1077 1.5159 1.1076 1.1005 1.1058 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 11 3 3 7 9 9 10 11 11 11 13 13 15 4 4 9 4 4 10 5 5 7 5 5 8 1 1 3 5 5 5 22 22 23 2 2 6 13 13 13 25 25 26 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 17 17 7 8 8 10 12 12 13 15 16 15 16 16 9 18 18 10 19 19 7 20 20 8 21 21 3 6 6 22 23 24 23 24 24 6 14 14 25 26 27 26 27 27 128.2253 117.1924 114.4834 117.2364 123.4821 119.2815 117.605 121.1241 121.2628 118.9572 106.6001 106.7578 106.8054 110.8412 106.1247 120.3578 119.7122 119.929 119.3867 119.4863 121.1255 121.2367 119.5263 119.2368 122.1311 119.1846 118.6842 125.875 119.0588 115.0231 111.4922 111.5536 111.2059 107.9419 107.1809 107.2447 121.8618 121.3024 116.833 109.4592 110.5418 110.9186 109.077 106.6754 110.0744 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 17 17 4 4 17 17 3 3 8 8 3 3 7 7 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 15 15 16 16 11 11 15 15 16 16 4 4 18 18 4 4 19 19 2 2 2 6 6 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 4 4 4 4 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 7 8 7 8 1 6 1 6 9 18 9 18 10 19 10 19 7 20 7 20 8 21 8 21 22 23 24 22 23 24 1 3 1 3 1 3 2 14 2 14 2 14 5 20 5 20 5 21 5 21 25 26 27 25 26 178.1813 -1.8836 2.0231 -178.0418 0.1965 177.773 176.4419 -5.9817 179.7823 -0.5806 -0.1556 179.4814 -179.78 0.664 0.1538 -179.4021 0.3572 -179.5158 -178.6239 1.5032 -0.3608 179.5203 178.6187 -1.5002 -149.7215 -28.9582 90.7211 31.3348 152.0981 -88.2225 -150.8968 31.3496 88.4554 -89.2981 -24.6501 157.5964 -36.2472 144.3437 84.2964 -95.1128 -160.5273 20.0635 -0.1062 179.7671 -179.7424 0.1309 0.1093 -179.7723 179.6578 -0.2238 110.8104 -9.3597 -131.7471 -69.7769 170.053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325655 0.000000 2.349051 3.377078 0.000000 3.002723 4.447249 1.415729 0.000000 5.239560 6.910039 4.185041 2.769313 0.000000 2.384018 2.409898 2.412240 3.789042 6.530607 0.000000 4.369827 5.332428 2.416228 1.384839 2.415936 4.797146 0.000000 2.835016 4.988338 2.416555 1.384795 2.416072 4.429430 2.416087 0.000000 5.324758 6.518757 3.690826 2.398383 1.394780 6.102019 1.394894 2.789840 0.000000 4.158716 6.240442 3.690954 2.398251 1.394920 5.817322 2.789700 1.394850 2.415951 0.000000 1.228300 2.812892 1.388397 2.514364 5.148733 1.516899 3.736586 2.939061 4.909359 4.333289 0.000000 6.613302 8.316783 5.676441 4.260712 1.491400 8.014959 3.781804 3.781859 2.500004 2.500059 6.613275 0.000000 3.224886 1.230018 3.280005 4.583935 7.256817 1.513751 5.498401 5.230009 6.793005 6.577632 2.539893 8.721325 0.000000 4.570740 2.387125 4.628952 5.987969 8.698855 2.565242 6.807472 6.702446 8.146599 8.059016 3.911048 10.171910 1.506182 0.000000 3.227516 3.089864 2.503881 3.895629 6.647339 1.095276 4.657038 4.788968 6.022675 6.125172 2.155972 8.134181 2.131450 2.816238 0.000000 2.544343 3.121956 3.261528 4.554187 7.217708 1.095836 5.654906 4.991929 6.909611 6.378356 2.124545 8.679552 2.132365 2.780895 1.770779 0.000000 3.212720 3.443088 1.017758 2.063677 4.706514 2.482981 2.538994 3.302299 3.928181 4.459638 2.066433 6.175911 3.222352 4.384769 2.175852 3.450969 0.000000 4.908764 5.353501 2.659079 2.159147 3.396484 4.807468 1.086396 3.404478 2.148179 3.876055 4.047137 4.646846 5.429990 6.591559 4.453214 5.737798 2.339706 0.000000 2.158007 4.789410 2.722256 2.192410 3.362488 4.203873 3.422117 1.079800 3.867293 2.100271 2.697249 4.600055 5.005501 6.468443 4.767998 4.579963 3.724590 4.337117 0.000000 6.358841 7.312480 4.561091 3.380520 2.161993 6.942830 2.147362 3.876638 1.086857 3.405518 5.854113 2.718833 7.586971 8.875825 6.749619 7.793269 4.617498 2.460519 4.954109 0.000000 4.551503 6.866970 4.562422 3.381196 2.161321 6.493556 3.876720 2.148436 3.405083 1.087065 4.978317 2.717340 7.241879 8.733475 6.913568 6.939670 5.411760 4.963093 2.394402 4.310760 0.000000 6.767416 8.533284 6.156895 4.766516 2.145288 8.397406 4.522395 4.026751 3.361195 2.657181 6.939377 1.095427 9.030712 10.516227 8.646617 9.017232 6.766357 5.461236 4.662053 3.699144 2.472627 0.000000 7.339263 8.687580 6.157368 4.767073 2.145594 8.543931 4.025216 4.524730 2.654470 3.364055 7.214073 1.095257 9.148596 10.567547 8.593789 9.297905 6.522411 4.716318 5.424415 2.468619 3.701953 1.760774 0.000000 7.043453 9.014407 6.138497 4.748729 2.131348 8.451073 4.267054 4.263074 3.018140 3.012435 7.057809 1.094518 9.302845 10.732457 8.509193 9.041979 6.628710 5.090379 5.036108 3.140281 3.128842 1.779547 1.779231 0.000000 4.668390 3.091564 5.149231 6.520843 9.242516 2.825410 7.461482 7.101538 8.789470 8.486015 4.206924 10.718408 2.136933 1.092774 3.192082 2.597170 5.029389 7.326839 6.729519 9.579084 9.079234 11.026890 11.200380 11.223467 0.000000 5.266709 2.511738 5.334193 6.618159 9.241743 3.489505 7.389968 7.308863 8.691438 8.622575 4.677461 10.685297 2.139173 1.093483 3.797273 3.771187 5.087665 7.161335 7.080404 9.392251 9.279783 10.979235 11.022091 11.326195 1.777945 0.000000 5.108605 3.081922 4.733005 6.114345 8.847823 2.829435 6.767997 7.003408 8.147253 8.343787 4.250382 10.327896 2.136683 1.092860 2.639721 3.141401 4.272444 6.393577 6.903633 8.784598 9.109249 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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 -18.76551 -18.73995 -14.04133 -10.00781 -10.00260 -9.94470 -9.92042 -9.90573 -9.90391 -9.90223 -9.89903 -9.89273 -9.88745 -9.88186 -0.98181 -0.97024 -0.87298 -0.78425 -0.73203 -0.70379 -0.68162 -0.67242 -0.62372 -0.57497 -0.55301 -0.52036 -0.50450 -0.48414 -0.45071 -0.43635 -0.42667 -0.41565 -0.40969 -0.38990 -0.38398 -0.38138 -0.37618 -0.37251 -0.36349 -0.35170 -0.34790 -0.33523 -0.32453 -0.31816 -0.30754 -0.30124 -0.26521 -0.22658 -0.21299 -0.20551 -0.19122 -0.06788 -0.04284 -0.03407 0.00515 0.03818 0.07884 0.09368 0.10406 0.11472 0.11704 0.12305 0.12987 0.14174 0.15084 0.15493 0.15999 0.16868 0.16969 0.17374 0.18447 0.18823 0.20268 0.21109 0.22523 0.22827 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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 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 1.13245 0.85923 0.97218 0.84325 1.31752 1.06016 1.02878 0.42382 0.21419 0.36344 1.13252 0.85916 0.97923 0.85076 1.28792 0.98275 1.11049 0.39552 0.34720 0.22702 1.15913 0.83109 0.82561 0.73750 0.98416 0.99115 1.15291 0.14475 0.15185 0.47150 1.17432 0.81404 0.76839 0.25089 0.81664 0.96426 0.83175 -0.10848 -0.19157 0.16639 1.17435 0.81403 0.75934 0.34554 0.90954 0.91964 0.77868 -0.11384 -0.24213 0.17286 1.17418 0.81403 0.72817 0.68657 0.89431 0.93114 0.90558 0.14019 0.23358 0.15531 1.17428 0.81407 0.74686 0.52591 0.93034 0.91934 0.80947 0.13764 0.14063 0.25730 1.17428 0.81403 0.75198 0.53242 0.94217 0.94243 0.77460 0.05145 0.14046 0.21478 1.17435 0.81404 0.75233 0.52792 0.92092 0.93052 0.78288 0.11518 0.14431 0.23217 1.17436 0.81397 0.75135 0.55484 0.92751 0.92948 0.77480 0.10490 0.15417 0.24742 1.17445 0.81407 0.78718 0.22016 0.89387 0.85585 0.76294 0.08044 0.05108 0.13013 1.17415 0.81430 0.72555 0.71497 0.88897 0.93848 0.92799 0.15102 0.24888 0.22989 1.17465 0.81394 0.79903 0.30774 0.90249 0.68628 0.86976 0.04271 0.14615 0.03432 1.17416 0.81426 0.73050 0.69319 0.88010 0.92528 0.95328 0.14193 0.20126 0.23612 0.51287 0.25797 0.50576 0.22230 0.50105 0.19714 0.52051 0.25355 0.51064 0.17670 0.52059 0.24106 0.52050 0.23923 0.51407 0.25985 0.51444 0.26376 0.51243 0.25223 0.50842 0.25088 0.50784 0.22939 0.50950 0.25892 0.8715 -3.4016 3.3392 4.8457 -61.7824 -80.6361 -88.0673 -5.0759 10.9187 -3.6277 15.0462 -3.8075 -11.2388 -5.0759 10.9187 -3.6277 45.3709 -12.7123 3.7582 -11.9221 -5.4677 19.0531 -3.6034 4.0068 1.0814 0.8359 -4253.2354 -502.3689 -282.2054 14.0459 46.4823 -1.2247 -9.6782 -8.5560 6.8646 -836.7193 -883.1375 -128.3260 -4.2074 -0.2538 4.9569 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 0 178.12319999999994 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297806 0.000000 2.359308 2.753823 0.000000 3.006865 3.966832 1.425076 0.000000 5.389748 6.618538 4.285709 2.862284 0.000000 2.434870 2.448084 2.474979 3.859302 6.707140 0.000000 4.403155 4.271718 2.429228 1.420398 2.463848 4.866937 0.000000 2.937437 5.219419 2.505844 1.419831 2.476020 4.594798 2.450758 0.000000 5.401997 5.661818 3.730392 2.454323 1.419031 6.201886 1.408516 2.826795 0.000000 4.299900 6.397763 3.774741 2.444099 1.418017 5.990309 2.807022 1.411156 2.426774 0.000000 1.268366 3.057247 1.380402 2.524035 5.287118 1.551747 3.753561 3.064347 4.967193 4.470222 0.000000 6.805123 8.086966 5.804456 4.381250 1.519163 8.222071 3.858186 3.867892 2.559313 2.560182 6.786484 0.000000 3.751143 1.267667 2.961166 4.348173 7.163427 1.529451 4.999515 5.385209 6.397374 6.698108 2.654289 8.672195 0.000000 4.831816 2.429340 4.423354 5.794980 8.589751 2.594266 6.439475 6.766299 7.825140 8.092297 3.930514 10.092188 1.515887 0.000000 2.911634 2.900763 2.947055 4.270059 7.060769 1.111650 5.226656 4.993688 6.545975 6.361094 2.151584 8.556772 2.134976 3.105724 0.000000 2.528691 3.320166 3.337467 4.632445 7.413543 1.102197 5.754843 5.148639 7.039989 6.556630 2.146864 8.911037 2.180270 2.657749 1.769514 0.000000 3.224470 1.887528 1.035945 2.110286 4.815197 2.512109 2.571601 3.409468 3.977243 4.554257 2.040582 6.308002 2.455955 3.939269 2.938502 3.514737 0.000000 4.905127 3.699687 2.635282 2.183277 3.454037 4.821661 1.097322 3.445464 2.174927 3.904319 4.012928 4.733229 4.641688 6.032902 5.150354 5.795758 2.322832 0.000000 2.224703 5.440600 2.753636 2.175517 3.465455 4.318270 3.438564 1.091490 3.918253 2.185195 2.781715 4.744542 5.348815 6.633849 4.719263 4.672666 3.774660 4.345488 0.000000 6.434989 6.171866 4.595491 3.442447 2.179543 7.027850 2.166957 3.923460 1.096725 3.425566 5.902104 2.766669 7.051028 8.447089 7.348460 7.917930 4.654498 2.491670 5.014888 0.000000 4.726478 7.349093 4.663308 3.431976 2.175208 6.696246 3.904062 2.163588 3.423786 1.097080 5.147395 2.762624 7.537852 8.889997 7.056709 7.142398 5.522681 5.001355 2.502100 4.337123 0.000000 6.992781 8.707839 6.311339 4.899795 2.181082 8.644302 4.610798 4.124571 3.427693 2.733393 7.148316 1.104455 9.187459 10.564775 9.041569 9.226147 6.922449 5.559104 4.831765 3.753555 2.531681 0.000000 7.533950 8.325608 6.291018 4.902871 2.181867 8.752231 4.112916 4.628488 2.722924 3.435870 7.385041 1.104480 9.029625 10.418900 9.132595 9.485156 6.654866 4.812547 5.579000 2.517865 3.761947 1.786407 0.000000 7.247574 8.590468 6.275815 4.880172 2.180002 8.660876 4.361011 4.357395 3.100649 3.084018 7.243209 1.107749 9.178701 10.644781 8.865010 9.387674 6.775741 5.196962 5.189403 3.219377 3.185272 1.780371 1.781122 0.000000 4.792530 3.088215 4.690112 5.988589 8.717012 2.932552 6.721474 6.824921 8.055809 8.140168 4.076717 10.201208 2.154870 1.107633 3.685914 2.676963 4.362382 6.422088 6.609454 8.725061 8.868325 10.573368 10.532275 10.836477 0.000000 5.778434 2.567003 5.024584 6.338195 9.047724 3.523612 6.773810 7.436543 8.148257 8.700553 4.773735 10.523338 2.163275 1.100504 3.953037 3.733894 4.358032 6.208167 7.429561 8.648855 9.566355 11.059359 10.749266 11.088130 1.798544 0.000000 5.079438 3.214227 4.994935 6.411779 9.260943 2.792194 7.156241 7.302718 8.553632 8.674349 4.304523 10.777469 2.172000 1.105766 2.989145 2.651984 4.596985 6.793607 7.061761 9.218553 9.422616 11.244696 11.177248 11.262124 1.775520 1.808094 0.000000 1.8367034 0.2953204 0.2585915 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5479 LenP2D= 18333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.70D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -630.997862399966 -630.902856454297 0.095005945669 -631.241390132668 -0.338533678371 -631.293369244435 -0.051979111767 -631.349865043117 -0.056495798681 -631.355642993074 -0.005777949958 -631.356465741179 -0.000822748105 -631.356524539620 -0.000058798440 -631.356532212162 -0.000007672543 -631.356469372716 0.000062839446 -631.356469353579 0.000000019137 -631.356469576587 -0.000000223008 -631.356469632259 -0.000000055673 -631.356469644111 -0.000000011852 -631.356469645482 -0.000000001371 -631.356469645493 -0.000000000011 -631.356469645507 -0.000000000013 -631.356469646 17 6.291938964660e+02 -3.129256719777e+03 1.040468167800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42876488e-01 -1.33830205e+00 1.31373466e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013135306 0.046848497 -0.011303551 -0.017713501 -0.000536498 -0.036129333 -0.002449547 -0.001404998 0.002128922 0.031801632 0.006871085 0.002834721 -0.016637760 0.001220218 -0.005677100 -0.002337239 0.000111302 0.008076127 -0.008261850 -0.016816723 0.003046861 -0.018488385 0.027865257 -0.008088361 0.003644410 -0.008638964 0.002830267 0.003559258 0.000119452 0.001149910 0.015495733 -0.042089638 0.008405069 -0.007591570 -0.000679991 -0.004676095 0.012660586 -0.001978174 0.015111624 0.001926240 0.000005337 -0.003355660 0.004104377 -0.005876469 0.007450637 0.003423698 0.003279439 0.004202155 0.003517402 -0.002004634 0.000295110 0.004584634 -0.005961781 0.001739184 0.012712757 -0.000306575 0.001587944 -0.004607163 -0.004170394 -0.000366035 -0.003095520 0.004523248 -0.001973907 -0.002805080 0.005249807 -0.002063671 -0.004275553 -0.005105373 -0.000171980 -0.007477277 0.001888838 0.004685384 0.005898946 0.003421818 0.006666371 0.001941568 -0.001357682 -0.004298067 0.003604510 -0.004476403 0.007893474 0.046848497 0.011458169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -631.380418287798 -631.380489872813 -0.000071585015 -631.380489338017 0.000000534795 -631.380502922194 -0.000013584177 -631.380502275677 0.000000646517 -631.380503164767 -0.000000889090 -631.380503163833 0.000000000935 -631.380503171984 -0.000000008151 -631.380503173071 -0.000000001088 -631.380503173169 -0.000000000097 -631.380503173179 -0.000000000010 -631.380503173 11 6.282635850208e+02 -3.112258579677e+03 1.032508391706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 2818572288 MDV= 2722398102 LenX= 2722398102 LenY= 2722370105 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.787840 -18.740021 -14.034401 -10.023459 -10.011655 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12.9299 -28.3786 -29.3440 8.6907 -9.7570 16.6418 4.7867 -18.9576 -7.3854 -3944.8778 -739.3221 -213.4819 101.9675 -127.6655 129.9712 -75.2626 -164.7249 -70.6717 -888.7560 -795.7101 -164.6192 -17.2171 -59.8789 42.1635 0 -631.3805032 8.307E-9 8.926E-5 16.4841073,-10.4294072,-6.0547001,-0.4404451,2.3313173,-1.4962343 C01 [X(C11H13N1O2)] 0.9172603 -0.6352185 0.018253 @ -0.000006035 0.000197556 -0.000005687 0.000010517 -0.000009860 0.000014989 0.000144022 0.000081063 -0.000081505 0.000184854 0.000010148 0.000078167 -0.000108867 0.000062969 -0.000001866 0.000113410 -0.000160165 0.000020843 -0.000151534 -0.000036789 -0.000025467 -0.000357928 0.000158725 -0.000055467 0.000165413 -0.000001788 0.000006750 0.000144172 -0.000134169 -0.000001502 -0.000115002 -0.000374594 0.000011621 0.000069482 0.000002701 -0.000028403 -0.000091313 0.000102848 -0.000023317 0.000000470 -0.000054610 0.000005229 -0.000003277 0.000048937 0.000006008 -0.000009166 0.000047817 -0.000001913 -0.000121620 0.000076323 0.000012090 0.000016597 -0.000017293 0.000000327 0.000109912 -0.000055755 0.000023852 -0.000012785 -0.000012544 0.000001934 -0.000008270 0.000027628 -0.000004048 0.000012430 0.000021320 0.000016334 0.000015135 -0.000022456 0.000013869 -0.000015003 0.000004576 0.000016118 0.000011365 0.000023513 0.000003500 -0.000009802 -0.000014622 -0.000000018 0.000012822 0.000028522 -0.000002439 178.12319999999994 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000017015 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20592.inp" -scrdir="/scratch/" chk=000017015-Freq.chk nprocshared=8 mem=21GB #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 000017015 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 16 16 14 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 14.0030740 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 2 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 (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| 0.000464 0.000094 0.062269 0.012461 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.547001e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 820.1061052955 166 388 166 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 27 27 27 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 0 178.12319999999994 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297805 0.000000 2.359307 2.753823 0.000000 3.006865 3.966832 1.425077 0.000000 5.389749 6.618539 4.285710 2.862285 0.000000 2.434870 2.448084 2.474979 3.859302 6.707141 0.000000 4.403155 4.271717 2.429229 1.420398 2.463849 4.866937 0.000000 2.937437 5.219419 2.505844 1.419832 2.476020 4.594798 2.450758 0.000000 5.401997 5.661818 3.730393 2.454323 1.419032 6.201886 1.408516 2.826795 0.000000 4.299900 6.397763 3.774742 2.444099 1.418017 5.990310 2.807022 1.411156 2.426774 0.000000 1.268366 3.057247 1.380401 2.524035 5.287118 1.551748 3.753561 3.064347 4.967193 4.470222 0.000000 6.805123 8.086966 5.804457 4.381250 1.519162 8.222071 3.858186 3.867892 2.559312 2.560181 6.786483 0.000000 3.751143 1.267667 2.961166 4.348174 7.163428 1.529451 4.999515 5.385209 6.397375 6.698108 2.654290 8.672195 0.000000 4.831815 2.429340 4.423353 5.794980 8.589752 2.594265 6.439475 6.766299 7.825140 8.092297 3.930514 10.092188 1.515886 0.000000 2.911634 2.900763 2.947055 4.270059 7.060770 1.111650 5.226656 4.993688 6.545975 6.361094 2.151584 8.556772 2.134977 3.105724 0.000000 2.528691 3.320166 3.337467 4.632445 7.413544 1.102198 5.754844 5.148639 7.039989 6.556630 2.146864 8.911037 2.180270 2.657749 1.769515 0.000000 3.224470 1.887528 1.035945 2.110286 4.815198 2.512109 2.571601 3.409468 3.977243 4.554257 2.040582 6.308002 2.455955 3.939269 2.938501 3.514737 0.000000 4.905127 3.699686 2.635282 2.183277 3.454038 4.821661 1.097322 3.445464 2.174928 3.904319 4.012928 4.733229 4.641688 6.032902 5.150354 5.795758 2.322833 0.000000 2.224703 5.440600 2.753636 2.175517 3.465455 4.318271 3.438564 1.091490 3.918252 2.185195 2.781715 4.744542 5.348815 6.633848 4.719263 4.672666 3.774659 4.345488 0.000000 6.434989 6.171866 4.595492 3.442447 2.179543 7.027850 2.166957 3.923460 1.096725 3.425566 5.902104 2.766668 7.051029 8.447089 7.348460 7.917930 4.654499 2.491671 5.014888 0.000000 4.726478 7.349093 4.663308 3.431976 2.175208 6.696246 3.904062 2.163587 3.423785 1.097080 5.147394 2.762624 7.537852 8.889997 7.056709 7.142398 5.522680 5.001355 2.502100 4.337123 0.000000 6.992781 8.707839 6.311340 4.899796 2.181082 8.644303 4.610798 4.124571 3.427693 2.733393 7.148316 1.104455 9.187460 10.564775 9.041569 9.226147 6.922449 5.559105 4.831765 3.753555 2.531682 0.000000 7.533951 8.325608 6.291019 4.902871 2.181867 8.752232 4.112917 4.628489 2.722924 3.435870 7.385041 1.104480 9.029626 10.418900 9.132595 9.485157 6.654867 4.812547 5.579000 2.517865 3.761947 1.786407 0.000000 7.247574 8.590468 6.275815 4.880172 2.180001 8.660876 4.361010 4.357395 3.100649 3.084018 7.243209 1.107749 9.178701 10.644781 8.865010 9.387674 6.775740 5.196962 5.189403 3.219377 3.185272 1.780371 1.781122 0.000000 4.792529 3.088215 4.690112 5.988589 8.717013 2.932552 6.721474 6.824921 8.055810 8.140168 4.076717 10.201207 2.154869 1.107633 3.685914 2.676963 4.362382 6.422088 6.609454 8.725061 8.868325 10.573368 10.532276 10.836477 0.000000 5.778434 2.567003 5.024583 6.338195 9.047724 3.523611 6.773809 7.436543 8.148258 8.700553 4.773736 10.523338 2.163275 1.100504 3.953037 3.733894 4.358032 6.208166 7.429562 8.648855 9.566354 11.059359 10.749266 11.088130 1.798544 0.000000 5.079438 3.214227 4.994935 6.411779 9.260944 2.792194 7.156241 7.302719 8.553633 8.674349 4.304523 10.777469 2.172000 1.105766 2.989146 2.651984 4.596985 6.793607 7.061762 9.218553 9.422616 11.244697 11.177248 11.262124 1.775520 1.808094 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:12,14,9,10,7,8,6,5,13,4,11,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:27O1O1NC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;s5s7;s5s8;s1s3s6;s5;s2s6;s13;s6;s6;s3;s7;s8;s9;s10;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8367036 0.2953204 0.2585915 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= 6105 NPrTT= 31209 LenC2= 5479 LenP2D= 18333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.70D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.047346575646 -630.844082996825 0.203263578821 -631.159926330315 -0.315843333490 -631.150522883054 0.009403447261 -631.347917978764 -0.197395095709 -631.376309121787 -0.028391143023 -631.379766131173 -0.003457009386 -631.380313898084 -0.000547766911 -631.380411633925 -0.000097735841 -631.380416854647 -0.000005220723 -631.380519268000 -0.000102413353 -631.380519318726 -0.000000050726 -631.380519453393 -0.000000134667 -631.380519510963 -0.000000057570 -631.380519538835 -0.000000027872 -631.380519539562 -0.000000000727 -631.380519539654 -0.000000000092 -631.380519539676 -0.000000000022 -631.380519539663 0.000000000013 -631.380519540 19 6.282635164424e+02 -3.112258512343e+03 1.032508371066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407304. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 3.69D+02 1.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 1.12D+02 2.38D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 3.71D-01 7.13D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 1.66D-04 1.38D-03. 56 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.68D-08 1.43D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.26D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 5.37D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.335 -9.425 133.934 1.647 3.951 70.319 326.435 -30.344 307.346 6.633 18.070 110.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789.100S 2017-04-22T21:12:59.000+02:00 -18.78784 -18.74002 -14.03440 -10.02346 -10.01166 -9.94713 -9.93293 -9.92175 -9.90859 -9.90398 -9.90073 -9.89737 -9.89395 -9.88819 -0.98318 -0.95171 -0.85918 -0.77005 -0.73186 -0.69871 -0.67318 -0.67045 -0.62097 -0.56445 -0.54790 -0.51610 -0.50684 -0.48133 -0.44969 -0.43924 -0.42494 -0.41141 -0.40480 -0.39833 -0.38541 -0.37748 -0.36895 -0.36724 -0.36230 -0.35384 -0.34797 -0.33423 -0.33333 -0.31036 -0.30875 -0.29380 -0.25875 -0.23550 -0.22094 -0.20762 -0.18779 -0.09338 -0.04887 -0.03308 0.00227 0.06802 0.08950 0.09114 0.10176 0.10566 0.10965 0.11115 0.12739 0.13914 0.14285 0.14515 0.15811 0.16120 0.16588 0.17316 0.17915 0.18128 0.19734 0.20229 0.21693 0.22397 0.23588 0.25055 0.25174 0.25927 0.26563 0.27043 0.27463 0.29651 0.30285 0.30439 0.31858 0.32599 0.33686 0.34217 0.35760 0.36312 0.36415 0.36879 0.38287 0.39379 0.39789 0.40180 0.41289 0.42029 0.42839 0.43590 0.43883 0.46141 0.46643 0.49043 0.49634 0.50723 0.51642 0.53089 0.57142 0.59700 0.62923 0.63439 0.63888 0.65264 0.67220 0.71358 0.73442 0.73889 0.75800 0.79531 0.80617 0.82386 0.87122 0.87344 0.89592 0.91767 0.93661 0.94224 0.95837 0.97405 1.00007 1.00441 1.03218 1.04072 1.04877 1.06656 1.08417 1.09289 1.10155 1.16913 1.20264 1.23782 1.26486 1.28976 1.31383 1.36461 1.42369 1.47021 1.61153 1.70066 22.30253 22.37108 22.46047 22.55086 22.58191 22.59244 22.61749 22.61787 22.66081 22.71143 22.78677 31.51539 41.49195 41.55525 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 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.259220 -0.250953 -0.452224 0.474382 0.450986 -0.623127 -0.446024 -0.348321 -0.369745 -0.383858 0.177100 -0.810308 0.282231 -0.766419 0.270761 0.264178 0.358164 0.231209 0.303152 0.229441 0.228690 0.225280 0.222440 0.234442 0.251092 0.261695 0.244954 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 O O N C C C C C C C C C C C -0.259220 -0.250953 -0.094060 0.474382 0.450986 -0.088188 -0.214815 -0.045169 -0.140304 -0.155168 0.177100 -0.128145 0.282231 -0.008677 0.00000 -9.56574305e-01 -5.64322327e-01 -1.08529415e-01 2.11335499e+02 -9.42452803e+00 1.33933672e+02 1.64675834e+00 3.95071666e+00 7.03192952e+01 -22.3464 -6.7915 -2.3414 0.0002 0.0003 0.0006 6.3789 28.6898 53.5026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0541 28.5708 53.4793 66.7630 84.8611 98.7106 143.6369 174.6570 199.1130 273.5147 297.1849 343.6612 356.4558 390.1713 410.5264 447.1522 479.2544 512.8878 558.7090 580.9420 636.3821 661.6618 719.9342 772.9856 810.9137 821.6956 836.3691 853.4127 880.0446 895.8373 928.4901 950.3500 979.4829 986.5117 989.0266 1010.4256 1022.2775 1046.1119 1127.1658 1159.0055 1178.1737 1190.8215 1210.2905 1223.5250 1273.3875 1306.3180 1315.9565 1371.9134 1374.6122 1396.5496 1413.3255 1418.5311 1440.6524 1451.7234 1471.3352 1473.0659 1510.3618 1544.5102 1594.1973 1606.1672 1628.3613 1641.8956 2972.6151 2973.3834 2982.1698 3053.1288 3064.4803 3082.1320 3085.9987 3113.3549 3124.2344 3127.3213 3138.2833 3191.8597 3301.9287 1.0185 3.2141 3.8140 3.5494 5.5408 3.3998 1.2075 4.2935 5.2132 4.1289 4.2927 3.4657 3.9933 3.6181 2.9465 3.1899 3.6226 2.6359 3.8133 3.8095 6.9012 4.6785 2.9950 4.3465 1.6783 1.8057 3.5278 1.3096 1.5690 1.8396 4.4741 1.3516 1.8423 1.3545 1.4268 2.8392 1.8098 1.5509 1.2875 1.5266 1.9728 1.1585 2.9690 2.6340 2.4934 1.6740 1.4984 4.9568 1.2686 1.2232 3.3300 1.1120 1.0747 1.0542 1.1016 1.0532 2.7005 2.4032 4.8117 7.0884 6.2662 3.3205 1.0387 1.0669 1.0388 1.0949 1.0953 1.0997 1.0913 1.0874 1.0909 1.1003 1.0968 1.0943 1.0806 0.0003 0.0015 0.0064 0.0093 0.0235 0.0195 0.0147 0.0772 0.1218 0.1820 0.2234 0.2412 0.2989 0.3245 0.2926 0.3758 0.4902 0.4085 0.7013 0.7575 1.6467 1.2068 0.9146 1.5302 0.6502 0.7183 1.4540 0.5620 0.7160 0.8698 2.2725 0.7192 1.0414 0.7766 0.8223 1.7079 1.1144 1.0000 0.9637 1.2082 1.6135 0.9679 2.5623 2.3233 2.3821 1.6831 1.5288 5.4968 1.4123 1.4056 3.9191 1.3184 1.3141 1.3090 1.4051 1.3465 3.6296 3.3777 7.2050 10.7741 9.7894 5.2741 5.4075 5.5575 5.4432 6.0132 6.0605 6.1547 6.1233 6.2101 6.2736 6.3400 6.3647 6.5685 6.9413 0.5507 1.6434 2.2977 8.0122 4.9242 4.5331 0.9371 6.7550 7.6019 1.3362 5.3895 1.9767 0.3151 1.5697 0.0341 2.8310 25.0235 25.6655 7.6121 9.9550 1.1317 2.5268 1.7348 2.3238 5.4272 12.0495 22.3290 30.4468 58.2916 19.5417 4.8399 11.1007 14.5123 2.3481 4.5750 1.0736 20.8341 19.9727 23.8599 26.6595 9.1217 6.3611 105.6988 0.6733 37.1266 85.1474 18.6453 48.4250 67.2107 6.2935 22.7706 39.2263 21.9778 19.6766 25.1629 12.5536 67.3098 457.1849 136.9649 96.4557 3.4111 181.0863 47.2077 1.4339 1.2415 24.7502 8.0601 18.8176 7.6061 15.3428 26.4438 10.4548 15.3165 2.9620 280.3214 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.33 -0.46 -0.02 0.20 0.53 -0.04 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