Gaussian 09 GINC-KIMIK2034 CBGUSER 000044858 EM64L-G09RevD.01 10-May-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 170.10119999999995 0 1 AuxInfo=1/0/N:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24407.inp" -scrdir="/scratch/" chk=000044858.chk nprocshared=4 mem=7GB #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 000044858 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 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 9 10 12 13 12 5 6 7 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 12 26 27 28 29 30 1.4281 1.428 1.3663 1.4312 1.2232 1.4613 1.4694 1.4696 1.5273 1.0979 1.0973 1.526 1.0977 1.0925 1.526 1.0961 1.0978 1.5282 1.0975 1.0943 1.097 1.0948 1.0947 1.0968 1.5118 1.0959 1.0958 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 12 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 4 4 4 10 10 18 5 5 5 11 11 20 1 1 1 6 6 22 1 1 1 7 7 24 8 8 8 12 12 26 2 2 3 2 2 2 28 28 29 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 13 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 3 11 11 28 29 30 29 30 30 110.8155 115.4896 110.7982 110.7999 110.0396 110.3273 111.2336 109.4567 110.0665 108.4583 107.2055 109.8248 110.5428 112.5336 109.5744 105.6669 108.5583 109.8478 110.3425 110.2657 108.8951 109.3849 108.0669 111.1952 110.3312 111.8886 109.7886 106.304 107.1771 110.3756 109.4825 107.6284 111.7044 109.9417 107.5838 110.3961 107.6821 109.492 109.9063 111.6551 107.5884 112.0213 109.806 109.6443 108.0348 108.2134 109.0557 125.8999 108.8604 125.2397 110.2528 108.1193 110.2516 108.7151 110.7162 108.7179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 10 9 9 9 13 13 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 8 8 26 26 27 27 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 11 11 11 11 11 11 9 9 9 10 10 10 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 22 23 7 24 25 3 11 28 29 30 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 12 26 27 12 26 27 12 26 27 2 3 2 3 2 3 59.7657 -63.5916 179.751 -59.7243 -179.7112 63.5911 -0.0097 -179.994 -61.2664 -179.9903 61.2831 61.4062 -61.0386 -179.3215 -176.1554 61.3999 -56.8831 179.5255 58.5001 -63.0641 56.6454 -64.38 174.0558 -179.4859 60.4467 -58.8594 -56.6069 -176.6743 64.0196 179.1289 57.0612 -62.1666 -57.7434 -179.8112 60.961 59.2524 -62.8154 177.9568 -58.0242 64.0328 -176.6063 63.5824 -174.3605 -54.9997 -179.6384 -57.5814 61.7795 57.9403 176.579 -64.1093 178.8834 -62.4778 56.8338 -63.2169 55.4218 174.7334 178.3231 58.2822 -61.5204 -59.2948 -179.3356 60.8618 56.3157 -63.7252 176.4722 178.9941 -0.9904 -59.9366 120.079 58.0068 -121.9777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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= 5641 LenP2D= 18777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.77D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00211 0.00386 0.00722 0.00752 0.00992 0.01053 0.01424 0.02260 0.02381 0.03309 0.03701 0.03861 0.04281 0.04498 0.04567 0.04902 0.04947 0.05167 0.05372 0.05589 0.05610 0.05718 0.06318 0.06372 0.08133 0.08676 0.08932 0.09044 0.09473 0.09512 0.09627 0.10485 0.10760 0.10880 0.11644 0.11690 0.12122 0.12974 0.13179 0.13382 0.14919 0.15208 0.15998 0.16167 0.16648 0.18419 0.20309 0.21481 0.22104 0.23820 0.24361 0.25213 0.26569 0.28449 0.28901 0.29755 0.30082 0.30669 0.33300 0.33907 0.33935 0.33937 0.33984 0.34012 0.34028 0.34090 0.34126 0.34174 0.34217 0.34272 0.34313 0.34339 0.34389 0.34475 0.34504 0.34924 0.35118 0.37225 0.39260 0.40259 0.41372 0.51470 0.94002 RFO step: Lambda=-5.23882618D-09. 1 2 3 0.00165924 0.00000286 0.00000000 0.00000257 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.78307 2.78255 2.64567 2.80431 2.36612 2.80084 2.81004 2.80988 2.91358 2.12275 2.09481 2.90529 2.11761 2.08754 2.90392 2.09186 2.11687 2.91678 2.08960 2.08754 2.10029 2.08351 2.08381 2.10051 2.87180 2.09855 2.08679 2.08451 2.07662 2.08423 1.90860 2.01769 1.97935 1.95203 1.91809 1.97516 1.94824 1.86876 1.90665 1.89878 1.86186 1.92120 1.94028 1.91155 1.90564 1.90013 1.88426 1.92184 1.90024 1.94759 1.90862 1.90070 1.88419 1.93825 1.89694 1.94441 1.92288 1.89330 1.86684 1.94542 1.91343 1.84123 1.90940 1.93841 1.91496 1.93942 1.84216 1.91427 1.94115 1.91100 1.91483 1.96553 1.91619 1.95284 1.86902 1.89948 1.85570 2.14183 1.93032 2.21090 1.92525 1.82876 1.92408 1.94070 1.90370 1.94069 1.00914 -1.10757 3.11481 -1.01309 -3.11932 1.10228 -0.02229 3.10202 -1.04800 -3.13815 1.05549 1.18896 -0.97054 -3.00217 -2.91314 1.21054 -0.82109 -3.08815 1.08120 -0.99958 0.99581 -1.11804 3.08437 3.06497 0.97262 -1.10532 -1.00356 -3.09591 1.10933 2.99152 0.87354 -1.17907 -1.10951 3.05570 1.00309 0.91672 -1.20126 3.02932 -1.01036 1.10869 -3.05806 1.12408 -3.04005 -0.92362 -3.10585 -0.98680 1.12963 1.02236 3.06916 -1.09492 3.10963 -1.12676 0.99235 -1.11837 0.92843 3.04753 2.99101 0.91022 -1.14589 -1.18949 3.01291 0.95680 0.84861 -1.23219 2.99489 2.68186 -0.47785 -1.49328 1.63019 0.50601 -2.65370 0.00000 0.00000 0.00001 -0.00001 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0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00018 0.00006 0.00000 -0.00025 -0.00001 -0.00007 -0.00019 0.00005 -0.00001 -0.00330 -0.00340 -0.00357 -0.00367 -0.00349 -0.00358 2.78307 2.78256 2.64568 2.80430 2.36612 2.80084 2.81008 2.80991 2.91359 2.12275 2.09480 2.90528 2.11760 2.08754 2.90390 2.09186 2.11686 2.91679 2.08961 2.08755 2.10029 2.08351 2.08381 2.10051 2.87179 2.09858 2.08676 2.08452 2.07662 2.08422 1.90861 2.01771 1.97931 1.95202 1.91809 1.97517 1.94824 1.86879 1.90665 1.89875 1.86187 1.92121 1.94025 1.91153 1.90565 1.90016 1.88426 1.92184 1.90024 1.94759 1.90861 1.90071 1.88420 1.93822 1.89689 1.94444 1.92290 1.89330 1.86688 1.94541 1.91342 1.84123 1.90941 1.93840 1.91496 1.93942 1.84216 1.91427 1.94116 1.91100 1.91482 1.96556 1.91603 1.95293 1.86890 1.89955 1.85579 2.14182 1.93033 2.21088 1.92522 1.82875 1.92413 1.94064 1.90374 1.94070 1.00914 -1.10758 3.11481 -1.01311 -3.11936 1.10225 -0.02243 3.10179 -1.04946 -3.13953 1.05409 1.18938 -0.97013 -3.00177 -2.91276 1.21091 -0.82073 -3.08822 1.08112 -0.99963 0.99578 -1.11806 3.08437 3.06505 0.97271 -1.10523 -1.00355 -3.09589 1.10935 2.99160 0.87365 -1.17899 -1.10942 3.05582 1.00317 0.91679 -1.20115 3.02939 -1.01034 1.10871 -3.05804 1.12409 -3.04004 -0.92361 -3.10583 -0.98678 1.12965 1.02238 3.06918 -1.09490 3.10963 -1.12676 0.99235 -1.11835 0.92845 3.04756 2.99083 0.91028 -1.14589 -1.18973 3.01290 0.95673 0.84841 -1.23214 2.99488 2.67856 -0.48125 -1.49685 1.62652 0.50253 -2.65728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.011659 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.990996e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 9 10 12 13 12 5 6 7 8 14 15 9 16 17 10 18 19 11 20 21 22 23 24 25 12 26 27 28 29 30 1.4727 1.4725 1.4 1.484 1.2521 1.4821 1.487 1.4869 1.5418 1.1233 1.1085 1.5374 1.1206 1.1047 1.5367 1.107 1.1202 1.5435 1.1058 1.1047 1.1114 1.1025 1.1027 1.1115 1.5197 1.1105 1.1043 1.1031 1.0989 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 12 5 5 6 4 4 4 8 8 14 4 4 4 9 9 16 4 4 4 10 10 18 5 5 5 11 11 20 1 1 1 6 6 22 1 1 1 7 7 24 8 8 8 12 12 26 2 2 3 2 2 2 28 28 29 1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 13 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 12 26 27 26 27 27 3 11 11 28 29 30 29 30 30 109.355 115.6049 113.4086 111.843 109.8987 113.1683 111.6261 107.0723 109.2427 108.7922 106.6768 110.0766 111.1696 109.5239 109.1854 108.8695 107.9601 110.1135 108.8759 111.5888 109.3557 108.9023 107.956 111.0534 108.6865 111.4067 110.1731 108.478 106.9622 111.4641 109.6312 105.4945 109.4004 111.0628 109.7194 111.1203 105.548 109.6798 111.2196 109.4921 109.7115 112.6164 109.7898 111.8896 107.0869 108.8324 106.3235 122.7176 110.5989 126.675 110.3084 104.7804 110.2416 111.1937 109.0741 111.1934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 9 9 9 13 13 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 8 8 26 26 27 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 11 11 11 11 11 9 9 9 10 10 10 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 6 22 23 7 24 25 3 11 28 29 30 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 12 26 27 12 26 27 12 26 27 2 3 2 3 2 57.8193 -63.4591 178.4656 -58.0456 -178.724 63.1559 -1.2774 177.7329 -60.0458 -179.8027 60.4753 68.1224 -55.6081 -172.0115 -166.9108 69.3587 -47.0447 -176.9378 61.9479 -57.272 57.0555 -64.0587 176.7214 175.6098 55.7269 -63.3302 -57.5 -177.3828 63.56 171.4012 50.0502 -67.5558 -63.5703 175.0787 57.4727 52.5242 -68.8268 173.5672 -57.8896 63.5231 -175.2141 64.4052 -174.1821 -52.9194 -177.9522 -56.5395 64.7232 58.577 175.8496 -62.7345 178.1688 -64.5586 56.8573 -64.0778 53.1949 174.6108 171.3723 52.1515 -65.6546 -68.1525 172.6268 54.8207 48.6217 -70.5991 171.5948 153.6594 -27.3789 -85.5589 93.4028 28.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.772007 0.000000 7.556877 2.307206 0.000000 2.846337 6.114824 5.154358 0.000000 4.196848 4.863649 4.335393 1.461348 0.000000 2.426080 6.448490 5.192612 1.469434 2.412412 0.000000 2.426266 7.274565 6.551496 1.469563 2.412544 2.408068 0.000000 5.119278 3.704677 2.821737 2.453365 1.527340 2.893728 3.766147 0.000000 1.428128 7.882340 6.429385 2.451319 3.758826 1.526019 2.826719 4.285692 0.000000 1.428036 8.555971 7.544875 2.451728 3.759108 2.826806 1.525970 4.903411 2.351232 0.000000 6.518315 2.342606 2.432261 3.808868 2.521074 4.298629 4.932198 1.528174 5.756236 6.232795 0.000000 7.575231 1.366320 1.223241 4.973683 3.871647 5.227548 6.244761 2.520577 6.611778 7.423928 1.511790 0.000000 9.922514 1.431194 2.716235 7.335033 6.173790 7.546697 8.573380 4.883813 8.921702 9.785829 3.676626 2.366054 0.000000 4.392546 4.983430 4.752813 2.122007 1.097851 2.690849 2.693847 2.165340 4.094802 4.096619 2.749484 4.151643 6.332503 0.000000 4.797290 4.975484 4.760750 2.099491 1.097300 3.363896 2.630787 2.144317 4.548217 4.049424 2.736542 4.149988 6.329641 1.766927 0.000000 2.710514 6.545448 5.532144 2.120428 2.662524 1.097702 2.701197 3.271777 2.157803 3.256014 4.444707 5.436709 7.677864 2.470668 3.665548 0.000000 3.330132 5.920557 4.393014 2.140854 2.725672 1.092511 3.378729 2.581818 2.103033 3.795399 3.984001 4.630275 6.883090 3.113013 3.726846 1.778174 0.000000 3.361569 7.361146 6.840127 2.116793 2.674336 3.366944 1.096050 4.064117 3.808885 2.147829 5.060346 6.428219 8.693547 3.066006 2.418611 3.712402 4.227304 0.000000 2.705078 7.398065 6.879338 2.117159 2.661327 2.694237 1.097794 4.097177 3.249444 2.155407 5.087765 6.464424 8.735180 2.472483 2.971545 2.521790 3.721698 1.775610 0.000000 5.305439 4.007569 2.774812 2.691063 2.168422 3.247282 4.043673 1.097488 4.397396 5.001209 2.162267 2.763436 5.036622 3.076964 2.500722 3.909058 2.826150 4.227482 4.621696 0.000000 5.002244 3.942342 2.679352 2.752737 2.185518 2.594320 4.134246 1.094315 3.981889 5.096525 2.114659 2.684263 4.963135 2.534408 3.072093 2.866102 1.984171 4.670828 4.365812 1.763910 0.000000 2.070760 8.051454 6.427221 2.760644 4.114007 2.184124 3.259221 4.463708 1.097021 2.630615 5.988863 6.731767 9.022719 4.687271 4.781000 3.081285 2.440126 4.051529 3.949361 4.299828 4.246470 0.000000 2.045757 8.338006 6.782670 3.399945 4.562918 2.160308 3.807503 4.922024 1.094796 3.285699 6.340822 7.064847 9.292485 4.759017 5.456576 2.459247 2.440785 4.838386 4.038889 5.099867 4.397668 1.768527 0.000000 2.046275 9.419737 8.547332 3.399876 4.562529 3.807292 2.159730 5.837202 3.286067 1.094683 7.079107 8.348044 10.695751 4.760947 4.724402 4.045784 4.825560 2.495433 2.458335 5.987759 6.074621 3.613128 4.082358 0.000000 2.070663 8.733569 7.578136 2.760911 4.114143 3.259621 2.183333 5.078746 2.630648 1.096844 6.463236 7.556673 9.905798 4.688756 4.292097 3.954964 4.034431 2.486403 3.079213 4.935236 5.338157 2.431474 3.612801 1.768345 0.000000 6.642365 2.581555 3.108895 4.105504 2.749177 4.455403 5.075462 2.161298 5.975583 6.440387 1.095893 2.124227 3.935304 2.521048 3.070021 4.327240 4.250998 5.279555 4.991817 3.068649 2.465166 6.390722 6.476715 7.207995 6.841589 0.000000 6.932338 2.569166 3.120453 4.110944 2.772690 4.908124 5.060497 2.159173 6.308695 6.425497 1.095805 2.126471 3.927052 3.107179 2.533090 5.125132 4.732814 4.948518 5.278850 2.497597 3.031275 6.469624 7.019098 7.199771 6.587311 1.784914 0.000000 9.932727 2.080815 2.717386 7.515844 6.440333 7.513888 8.807074 5.093894 8.857293 9.953116 4.041943 2.666049 1.094203 6.528409 6.768215 7.581485 6.767192 9.056703 8.921947 5.320329 4.933611 9.000999 9.101818 10.891016 10.115942 4.176484 4.540921 0.000000 10.796567 2.053435 3.787097 8.163596 6.914428 8.441368 9.325255 5.738075 9.857880 10.607388 4.393969 3.275540 1.093210 6.986245 6.979415 8.506209 7.840318 9.383859 9.424860 5.951269 5.884907 10.000388 10.247271 11.472465 10.764189 4.506100 4.492104 1.777643 0.000000 10.117632 2.080712 2.717459 7.509083 6.445078 7.780738 8.790577 5.085110 9.072217 9.932424 4.041873 2.666099 1.094088 6.775792 6.537519 8.057448 7.067735 8.860245 9.081333 4.998620 5.231283 9.040605 9.482517 10.875814 9.931603 4.548542 4.176134 1.800352 1.777581 0.000000 2.7870849 0.2441807 0.2304353 -9.94860 -9.93144 -9.93047 -9.91450 -9.91308 -9.91026 -9.90716 -9.88888 -1.03226 -0.95231 -0.95060 -0.84954 -0.73395 -0.70240 -0.68416 -0.64599 -0.59754 -0.58819 -0.53968 -0.50740 -0.50502 -0.46377 -0.45299 -0.43705 -0.43057 -0.42420 -0.42021 -0.41438 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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 1.13229 0.85948 0.94197 0.87955 1.17050 1.02186 1.25816 0.36041 0.18435 0.41532 1.13232 0.85933 0.95012 0.86986 0.98814 1.20900 1.25542 0.11343 0.39644 0.45579 1.13248 0.85920 0.97557 0.84100 1.31086 1.06714 1.02096 0.43964 0.22092 0.34643 1.15938 0.83084 0.83290 0.75096 0.90663 0.91561 1.20214 0.05107 0.04399 0.35878 1.17429 0.81414 0.73370 0.61030 0.82461 0.90136 0.92857 0.01984 0.13505 0.21797 1.17425 0.81418 0.73373 0.59970 0.92172 0.84871 0.89893 0.10697 0.09117 0.16467 1.17427 0.81416 0.73503 0.59378 0.84019 0.88131 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-489.5302 -167.8408 181.6591 -103.7379 -33.3841 -14.8713 8.7727 2.6039 -956.3702 -888.8324 -110.1854 -24.2339 -5.2037 -4.2230 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:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.037366 0.000000 7.908857 2.328688 0.000000 2.912989 6.187391 5.370198 0.000000 4.314219 4.927536 4.422236 1.482143 0.000000 2.487895 6.783511 5.486253 1.487011 2.481764 0.000000 2.481973 7.321269 6.752662 1.486926 2.459193 2.434597 0.000000 5.315341 3.726195 2.946752 2.524284 1.541799 3.099935 3.834722 0.000000 1.472736 8.143738 6.766252 2.478791 3.825752 1.537414 2.863350 4.453891 0.000000 1.472461 8.587642 7.812544 2.478679 3.810773 2.868266 1.536688 4.984326 2.403017 0.000000 6.732868 2.401381 2.479961 3.871989 2.543485 4.542209 4.974426 1.543494 5.958070 6.287202 0.000000 7.834481 1.400028 1.252098 5.070674 3.901480 5.500076 6.321398 2.548708 6.862404 7.525359 1.519692 0.000000 10.242770 1.483975 2.733113 7.463616 6.278920 7.916276 8.680909 4.952269 9.233903 9.885170 3.775543 2.440899 0.000000 4.575959 5.177348 4.672103 2.164664 1.123311 2.743631 2.824643 2.186448 4.184658 4.239146 2.814841 4.164751 6.519348 0.000000 4.824484 4.948279 4.939488 2.095296 1.108525 3.406060 2.570605 2.169589 4.573085 3.996614 2.712162 4.180040 6.383359 1.790348 0.000000 2.778716 7.087183 5.811380 2.161121 2.785347 1.120590 2.741873 3.561472 2.179835 3.311302 4.809243 5.810056 8.233196 2.574585 3.732148 0.000000 3.428864 6.233682 4.669802 2.128256 2.716785 1.104678 3.394974 2.735739 2.163907 3.854438 4.190932 4.883487 7.232176 3.047785 3.744417 1.799849 0.000000 3.430751 7.198242 6.968551 2.121635 2.666466 3.392081 1.106966 4.029033 3.854790 2.171257 4.955380 6.366629 8.608093 3.159648 2.293726 3.754915 4.227914 0.000000 2.764549 7.642729 7.091165 2.165991 2.774239 2.743734 1.120197 4.260016 3.300172 2.175215 5.252649 6.644949 9.021625 2.676967 2.951980 2.574455 3.762072 1.801327 0.000000 5.372924 3.936367 3.182514 2.695804 2.166174 3.372302 4.019412 1.105766 4.461819 4.958719 2.186838 2.873641 5.063165 3.093808 2.545826 4.108814 2.951006 4.114490 4.691439 0.000000 5.314888 4.056306 2.630242 2.869802 2.200169 2.879703 4.283822 1.104679 4.250899 5.289860 2.164140 2.695019 5.077778 2.523825 3.098985 3.241728 2.207142 4.716556 4.605877 1.776448 0.000000 2.122276 8.108610 6.736723 2.754307 4.117259 2.175793 3.279521 4.524158 1.111425 2.678502 6.063086 6.864179 9.142236 4.720626 4.766807 3.098640 2.471504 4.076270 3.992031 4.258128 4.396987 0.000000 2.062068 8.766198 7.178147 3.441931 4.658380 2.190351 3.844670 5.160059 1.102547 3.331089 6.643306 7.426832 9.770180 4.861254 5.508847 2.482823 2.545812 4.886581 4.083825 5.239208 4.747947 1.810473 0.000000 2.062654 9.464928 8.812139 3.443484 4.639558 3.852955 2.191803 5.933973 3.331812 1.102704 7.145439 8.456195 10.807119 4.944534 4.681079 4.101275 4.889291 2.554880 2.481637 5.955503 6.287060 3.665389 4.112658 0.000000 2.122741 8.561070 7.809350 2.749200 4.097794 3.277112 2.176429 5.055806 2.676638 1.111542 6.390268 7.539406 9.812038 4.765781 4.195147 3.995845 4.066723 2.483003 3.096342 4.784587 5.428750 2.469395 3.665040 1.810608 0.000000 6.912825 2.845622 2.998285 4.161688 2.726655 4.729501 5.113985 2.185462 6.233743 6.525563 1.110503 2.129412 4.173288 2.535689 2.936400 4.735812 4.484176 5.149353 5.152435 3.100654 2.571638 6.523707 6.850608 7.303407 6.805618 0.000000 7.095258 2.454493 3.292491 4.183262 2.863589 5.135740 5.088544 2.207426 6.469368 6.429359 1.104284 2.147636 3.921998 3.277038 2.582888 5.474978 4.927847 4.825478 5.439262 2.522125 3.096163 6.498091 7.271469 7.212127 6.451642 1.772567 0.000000 10.473283 2.134300 2.723981 7.776219 6.581545 8.060228 9.026855 5.259446 9.417522 10.243539 4.118349 2.733135 1.103077 6.669537 6.821486 8.262159 7.327156 9.061879 9.269135 5.529996 5.185438 9.415333 9.851355 11.174885 10.258490 4.302619 4.489440 0.000000 11.065695 2.059565 3.798356 8.224103 6.981719 8.797749 9.355172 5.756317 10.127431 10.605095 4.459106 3.319612 1.098898 7.215633 6.940801 9.108529 8.179060 9.175815 9.688780 5.848373 6.009119 10.027900 10.718013 11.482768 10.517868 4.795676 4.377146 1.816813 0.000000 10.224792 2.133346 2.713374 7.530267 6.498496 7.930095 8.820276 5.062476 9.136626 9.904928 4.143488 2.735152 1.102926 6.882574 6.653317 8.368286 7.165146 8.775425 9.271998 4.962048 5.133079 8.926524 9.655100 10.875489 9.727290 4.750355 4.315515 1.796770 1.816684 0.000000 2.6953923 0.2317342 0.2187410 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= 159 159 159 159 160 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 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= 5594 LenP2D= 18561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.86D-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 -632.468693110188 -632.554255224011 -0.085562113823 -632.622709507951 -0.068454283939 -632.189891168853 0.432818339097 -632.691730371711 -0.501839202858 -632.722596355984 -0.030865984273 -632.731328657153 -0.008732301170 -632.731624066245 -0.000295409092 -632.731630263528 -0.000006197283 -632.731672198927 -0.000041935399 -632.731672324162 -0.000000125235 -632.731672384032 -0.000000059870 -632.731672420246 -0.000000036214 -632.731672421283 -0.000000001038 -632.731672421503 -0.000000000220 -632.731672421537 -0.000000000033 -632.731672421528 0.000000000009 -632.731672422 17 6.306305537056e+02 -3.121272350997e+03 1.036633337100e+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. 9.41266501e-01 -7.41676412e-01 -2.13113821e-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 -0.028242992 0.007188687 -0.017251885 0.003190048 -0.017877789 -0.007397870 0.006208873 0.039621209 0.015166435 0.002512770 -0.000464658 0.007419103 0.008746319 0.006917350 0.012429553 -0.008083925 0.010469149 0.011474800 -0.003822284 0.002427047 0.010619628 0.009265666 -0.002397931 -0.003535849 0.008234860 0.008013144 -0.004917987 -0.001249367 -0.015382830 0.002335719 -0.004778383 0.002817764 0.004958455 -0.024761093 -0.032307865 -0.010622844 0.023150030 0.007850690 0.001325161 0.000991049 -0.003608148 -0.015500858 -0.001550185 -0.006196516 0.003669123 -0.000768118 -0.000357395 -0.014244103 0.008461862 0.000196841 0.001932898 0.003476466 -0.005252146 0.003831593 -0.003603536 -0.004643407 -0.013252971 -0.002301517 0.001176795 0.004059898 -0.002931196 0.005607599 -0.001331274 0.004949822 0.001032693 0.010141187 -0.003323144 0.003508115 -0.004712230 -0.005767917 -0.001588478 -0.003360074 0.004276675 0.000015487 0.010514334 0.001797263 -0.005897110 -0.005780278 0.003319829 -0.008209949 -0.000781593 0.000641942 0.007728977 -0.000189127 0.000934065 -0.005873246 -0.002427879 0.001026115 0.005485922 0.005428938 0.039621209 0.009808196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.744915237728 -632.745025920028 -0.000110682300 -632.745026445572 -0.000000525544 -632.744996346255 0.000030099317 -632.744995402946 0.000000943310 -632.744996609770 -0.000001206824 -632.744996614874 -0.000000005104 -632.744996641699 -0.000000026825 -632.744996642747 -0.000000001048 -632.744996642766 -0.000000000019 -632.744996642759 0.000000000008 -632.744996643 11 6.297210826471e+02 -3.087914108762e+03 1.020592576615e+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. (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 -18.809051 -18.762280 -18.754904 -13.993023 -10.029970 -9.951872 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1.74262 -0.23754 0.50072 -0.95063 0.35560 -0.09004 -0.26016 -0.12474 -0.00127 0.03263 0.06954 -0.05177 -0.01877 -0.21982 -0.16043 0.04376 0.05544 0.46129 0.23278 0.16959 0.02224 -0.02171 -0.17839 -0.00244 -0.00404 0.00313 -0.00992 0.00179 0.00275 0.00041 0.05846 0.00002 -0.00787 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 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 1.13243 0.85935 0.95011 0.90150 1.12989 0.98802 1.28251 0.36862 0.19274 0.44167 1.13243 0.85925 0.95464 0.88955 0.97519 1.18540 1.24796 0.15654 0.40084 0.46597 1.13254 0.85916 0.97711 0.85439 1.30077 1.05215 1.02301 0.45037 0.20907 0.38192 1.15942 0.83086 0.83149 0.76049 0.89848 0.90641 1.19874 0.06500 0.05636 0.37985 1.17436 0.81419 0.73241 0.62468 0.81426 0.89804 0.91120 0.01656 0.13746 0.20521 1.17432 0.81420 0.73309 0.61370 0.90886 0.83600 0.89422 0.09980 0.09809 0.16602 1.17433 0.81419 0.73386 0.60576 0.83892 0.86528 0.93003 0.05475 0.13430 0.19349 1.17427 0.81424 0.72401 0.62088 0.83820 0.89993 0.92900 0.05146 0.13583 0.20951 1.17441 0.81415 0.74415 0.61684 0.79396 0.84031 0.95215 0.07828 0.12564 0.18567 1.17441 0.81414 0.74407 0.61487 0.91475 0.77361 0.89793 0.14437 0.08592 0.15456 1.17423 0.81418 0.72477 0.65398 0.85629 0.90120 0.93012 0.07493 0.16198 0.20240 1.17469 0.81393 0.80773 0.25812 0.84809 0.85858 0.71245 0.04380 0.06262 0.18018 1.17437 0.81434 0.75160 0.67176 0.73836 0.91570 0.97495 0.10092 0.16072 0.20214 0.51040 0.31579 0.51607 0.28089 0.50893 0.30357 0.51499 0.26853 0.51395 0.27696 0.50928 0.30090 0.51068 0.26483 0.51274 0.25047 0.51203 0.29483 0.51582 0.26948 0.51592 0.27122 0.51204 0.29531 0.50531 0.25929 0.50861 0.24389 0.50995 0.24928 0.51310 0.25317 0.50989 0.24745 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 -0.246827 -0.267782 -0.240487 -0.087086 -0.328359 -0.338303 -0.344902 -0.397321 -0.325561 -0.318634 -0.494107 0.239813 -0.504857 0.173804 0.203043 0.187503 0.216471 0.209088 0.189827 0.224497 0.236786 0.193131 0.214697 0.212859 0.192650 0.235402 0.247502 0.240777 0.233724 0.242652 0.00000 9.00861452e-01 -8.09822044e-01 8.85186254e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2898 -2.0584 0.0225 3.0790 -80.2865 -79.3327 -78.2775 0.9311 -0.4632 0.2907 -0.9876 -0.0338 1.0214 0.9311 -0.4632 0.2907 199.9848 -0.4101 7.3436 -29.6762 -23.8326 24.3632 5.3487 1.7478 4.9107 5.7081 -5101.5161 -504.9868 -176.0566 173.2473 23.1605 -25.4777 3.9639 23.4361 15.5278 -1006.3151 -917.9034 -114.2447 0.8109 16.1051 5.4195 0 -632.7449966 3.646E-9 7.551E-6 -0.7342674,-0.0251069,0.7593743,0.6922522,-0.3444113,0.2161641 C01 [X(C9H17N1O3)] 0.9008615 -0.809822 0.0088519 @ 0.000001726 -0.000004534 0.000008156 0.000020618 0.000004551 -0.000023791 0.000002949 -0.000000876 0.000001487 0.000005615 -0.000003003 0.000003755 -0.000003625 0.000001705 -0.000004406 -0.000006625 0.000007606 0.000003116 -0.000004013 -0.000008118 -0.000002565 0.000009588 -0.000010643 -0.000003264 -0.000003427 -0.000007365 0.000010070 0.000002166 -0.000005933 -0.000002004 -0.000014184 0.000011451 0.000006342 -0.000012164 0.000013597 0.000011532 -0.000016909 0.000000939 0.000006600 0.000000417 0.000008620 -0.000004587 0.000002826 -0.000001195 -0.000009895 -0.000002162 0.000005527 0.000007603 -0.000000407 0.000000300 0.000010923 0.000002696 -0.000004807 -0.000008338 0.000001097 0.000002476 -0.000005209 0.000000165 -0.000006320 0.000001558 -0.000003048 0.000007122 0.000004204 -0.000000715 -0.000008905 0.000012983 -0.000002710 -0.000000745 0.000017190 0.000001786 -0.000007821 -0.000001793 0.000002113 -0.000013669 0.000002217 0.000002216 0.000009685 -0.000012454 0.000006881 -0.000001288 -0.000013051 0.000005138 0.000002876 -0.000005781 0.000002695 0.000004689 -0.000006614 -0.000000708 0.000004077 -0.000003987 170.10119999999995 AuxInfo=1/0/N:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000044858 EM64L-G09RevD.01 10-May-2017 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:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5927.inp" -scrdir="/scratch/" chk=000044858-Freq.chk nprocshared=4 mem=3GB #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 000044858 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| 0.000081 0.000025 0.100109 0.019080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.639060e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.8554875776 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:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.037366 0.000000 7.908857 2.328688 0.000000 2.912989 6.187391 5.370197 0.000000 4.314219 4.927536 4.422236 1.482142 0.000000 2.487894 6.783511 5.486253 1.487010 2.481764 0.000000 2.481973 7.321269 6.752662 1.486926 2.459193 2.434596 0.000000 5.315342 3.726195 2.946752 2.524284 1.541799 3.099936 3.834723 0.000000 1.472737 8.143738 6.766252 2.478791 3.825752 1.537413 2.863349 4.453891 0.000000 1.472461 8.587642 7.812544 2.478680 3.810773 2.868265 1.536688 4.984326 2.403018 0.000000 6.732867 2.401381 2.479961 3.871988 2.543484 4.542209 4.974426 1.543494 5.958069 6.287202 0.000000 7.834480 1.400028 1.252098 5.070674 3.901479 5.500076 6.321397 2.548707 6.862404 7.525358 1.519691 0.000000 10.242770 1.483974 2.733112 7.463616 6.278919 7.916275 8.680908 4.952268 9.233902 9.885169 3.775542 2.440899 0.000000 4.575958 5.177349 4.672103 2.164664 1.123312 2.743631 2.824642 2.186449 4.184658 4.239146 2.814841 4.164751 6.519348 0.000000 4.824484 4.948280 4.939488 2.095296 1.108525 3.406060 2.570604 2.169590 4.573085 3.996613 2.712162 4.180040 6.383359 1.790348 0.000000 2.778715 7.087184 5.811380 2.161121 2.785347 1.120590 2.741873 3.561473 2.179835 3.311302 4.809243 5.810056 8.233196 2.574585 3.732148 0.000000 3.428863 6.233683 4.669802 2.128256 2.716786 1.104678 3.394974 2.735740 2.163906 3.854438 4.190931 4.883487 7.232175 3.047785 3.744417 1.799849 0.000000 3.430751 7.198242 6.968551 2.121635 2.666466 3.392080 1.106967 4.029033 3.854789 2.171256 4.955379 6.366629 8.608092 3.159648 2.293725 3.754914 4.227914 0.000000 2.764549 7.642729 7.091165 2.165992 2.774239 2.743734 1.120197 4.260017 3.300172 2.175216 5.252648 6.644948 9.021624 2.676967 2.951980 2.574455 3.762072 1.801327 0.000000 5.372924 3.936367 3.182514 2.695803 2.166173 3.372302 4.019411 1.105765 4.461819 4.958719 2.186838 2.873641 5.063164 3.093808 2.545825 4.108813 2.951006 4.114489 4.691439 0.000000 5.314888 4.056307 2.630242 2.869801 2.200169 2.879703 4.283821 1.104679 4.250898 5.289860 2.164139 2.695019 5.077778 2.523826 3.098985 3.241728 2.207141 4.716555 4.605877 1.776448 0.000000 2.122276 8.108611 6.736724 2.754307 4.117259 2.175792 3.279521 4.524158 1.111425 2.678502 6.063086 6.864179 9.142236 4.720626 4.766807 3.098640 2.471504 4.076270 3.992031 4.258128 4.396986 0.000000 2.062068 8.766199 7.178147 3.441932 4.658381 2.190351 3.844670 5.160059 1.102547 3.331089 6.643306 7.426832 9.770180 4.861254 5.508848 2.482823 2.545812 4.886581 4.083825 5.239209 4.747947 1.810472 0.000000 2.062654 9.464928 8.812140 3.443484 4.639558 3.852954 2.191804 5.933973 3.331813 1.102704 7.145439 8.456195 10.807119 4.944534 4.681079 4.101275 4.889291 2.554880 2.481637 5.955503 6.287060 3.665389 4.112658 0.000000 2.122741 8.561070 7.809351 2.749201 4.097795 3.277111 2.176429 5.055807 2.676638 1.111542 6.390268 7.539406 9.812038 4.765781 4.195147 3.995845 4.066723 2.483003 3.096343 4.784587 5.428750 2.469396 3.665040 1.810609 0.000000 6.912825 2.845622 2.998285 4.161688 2.726655 4.729501 5.113985 2.185463 6.233743 6.525563 1.110503 2.129412 4.173288 2.535689 2.936401 4.735812 4.484176 5.149353 5.152434 3.100654 2.571639 6.523707 6.850609 7.303407 6.805618 0.000000 7.095257 2.454494 3.292490 4.183261 2.863589 5.135739 5.088543 2.207425 6.469368 6.429358 1.104285 2.147635 3.921997 3.277039 2.582887 5.474978 4.927847 4.825478 5.439262 2.522124 3.096163 6.498091 7.271469 7.212127 6.451641 1.772567 0.000000 10.473283 2.134300 2.723982 7.776219 6.581545 8.060228 9.026855 5.259446 9.417522 10.243539 4.118350 2.733136 1.103078 6.669538 6.821487 8.262159 7.327157 9.061879 9.269135 5.529996 5.185438 9.415333 9.851356 11.174886 10.258491 4.302620 4.489441 0.000000 11.065694 2.059564 3.798356 8.224102 6.981718 8.797749 9.355171 5.756317 10.127431 10.605094 4.459106 3.319612 1.098898 7.215633 6.940800 9.108529 8.179060 9.175814 9.688779 5.848373 6.009119 10.027900 10.718013 11.482768 10.517868 4.795676 4.377145 1.816813 0.000000 10.224792 2.133346 2.713374 7.530266 6.498496 7.930096 8.820276 5.062476 9.136626 9.904928 4.143488 2.735152 1.102926 6.882575 6.653318 8.368286 7.165147 8.775425 9.271998 4.962048 5.133079 8.926524 9.655101 10.875489 9.727290 4.750355 4.315515 1.796770 1.816684 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:13,8,11,5,6,7,9,10,12,4,3,2,1/E:(5,6)(7,8)/CRV:9.3,11.1/rA:30OOO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s1s7;s8;s2s3s11;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6953927 0.2317342 0.2187410 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= 5594 LenP2D= 18561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.86D-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= 160 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -632.495718025299 -632.571978318321 -0.076260293022 -632.617828282892 -0.045849964571 -632.281984048060 0.335844234832 -632.717469807965 -0.435485759905 -632.742863448127 -0.025393640162 -632.745038195411 -0.002174747284 -632.745113486252 -0.000075290841 -632.745122470175 -0.000008983923 -632.745047861732 0.000074608443 -632.745047952920 -0.000000091188 -632.745047933401 0.000000019519 -632.745048011172 -0.000000077771 -632.745048020824 -0.000000009652 -632.745048020989 -0.000000000165 -632.745048021017 -0.000000000028 -632.745048021008 0.000000000010 -632.745048021 17 6.297208558022e+02 -3.087913906024e+03 1.020592514623e+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= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792024. 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 4.42D+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= 6.33D+01 2.74D+00. 90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 1.66D-01 5.01D-02. 90 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 6.80D-05 7.37D-04. 43 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 2.96D-09 5.48D-06. 4 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 2.22D-13 6.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.456 -0.276 108.317 0.877 0.417 86.262 185.106 4.789 197.309 5.417 3.457 145.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.200S 2017-05-10T23:37:30.000+02:00 -18.80905 -18.76228 -18.75490 -13.99303 -10.02997 -9.95187 -9.93631 -9.93577 -9.92362 -9.92063 -9.91862 -9.91772 -9.89882 -1.00873 -0.93108 -0.92838 -0.83905 -0.73054 -0.69577 -0.67642 -0.64279 -0.59618 -0.58360 -0.53895 -0.50303 -0.49985 -0.45812 -0.44162 -0.43382 -0.42134 -0.41726 -0.41447 -0.41064 -0.39991 -0.38650 -0.37430 -0.36383 -0.35756 -0.34362 -0.33227 -0.32482 -0.31749 -0.31196 -0.30741 -0.29902 -0.28955 -0.25947 -0.25320 -0.22949 -0.19965 -0.16883 -0.04678 0.03942 0.05580 0.07750 0.08386 0.09680 0.09899 0.10585 0.11416 0.12182 0.12874 0.13414 0.13913 0.14953 0.15351 0.15693 0.16546 0.16695 0.17613 0.18592 0.18733 0.19082 0.19799 0.20078 0.20445 0.21012 0.21258 0.22318 0.23046 0.23263 0.24857 0.25648 0.26217 0.28228 0.28506 0.29931 0.31295 0.31698 0.32859 0.33333 0.33874 0.34125 0.36685 0.36872 0.37954 0.38171 0.40280 0.41289 0.43079 0.44069 0.45289 0.46399 0.47550 0.48493 0.50698 0.51663 0.54731 0.60987 0.64263 0.66324 0.69424 0.71994 0.74938 0.76898 0.80148 0.82414 0.83010 0.84410 0.86287 0.87626 0.90012 0.90580 0.92308 0.92972 0.95801 0.97383 0.98943 0.99620 1.01103 1.03389 1.03976 1.05533 1.07402 1.09744 1.11164 1.11983 1.12685 1.14731 1.16010 1.19245 1.20099 1.21345 1.28080 1.29914 1.41832 1.48830 1.55769 1.63828 1.70623 1.71253 22.39316 22.47830 22.50066 22.54657 22.55610 22.60179 22.63686 22.65354 22.66779 31.54339 41.49596 41.52642 41.53908 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 -0.246771 -0.267783 -0.240497 -0.087084 -0.328351 -0.338198 -0.345105 -0.397271 -0.325782 -0.318587 -0.494137 0.239825 -0.504851 0.173794 0.203042 0.187530 0.216457 0.209136 0.189870 0.224491 0.236781 0.193180 0.214743 0.212858 0.192657 0.235402 0.247508 0.240775 0.233721 0.242646 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 -0.246771 -0.267783 -0.240497 -0.087084 0.048485 0.065788 0.053901 0.064000 0.082142 0.086928 -0.011227 0.239825 0.212292 0.00000 -9.03649793e-01 -8.05559792e-01 4.14236157e-02 1.45455622e+02 -2.76176158e-01 1.08316691e+02 8.77031221e-01 4.17307947e-01 8.62622781e+01 -8.8904 -3.9122 -0.0005 0.0004 0.0006 14.5621 21.5009 30.8174 51.7320 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 20.0956 30.7073 51.6495 64.3905 89.3435 95.9518 144.4451 178.6584 203.7005 220.9655 237.8039 281.6026 311.3167 373.7522 397.3038 426.8977 466.2636 490.1276 569.6762 601.8543 667.9655 752.5911 762.0860 807.0483 832.9237 841.7000 859.0347 900.9883 953.2352 1001.3526 1028.1215 1049.3741 1056.4483 1062.8024 1077.8132 1088.0951 1104.4921 1112.6550 1124.8546 1139.2303 1148.2077 1159.3281 1189.5228 1191.9973 1240.5402 1266.5124 1273.8822 1276.7983 1291.4308 1298.7942 1330.1401 1340.6655 1352.7462 1366.4817 1371.1013 1394.3968 1422.4930 1443.2791 1443.7678 1447.5018 1451.1341 1452.6062 1459.4474 1464.3084 1469.5603 1485.2094 1646.6535 2823.8368 2853.5537 2865.4898 2954.1389 2958.2776 2976.3212 2997.7668 3004.5686 3007.8817 3022.8037 3047.5301 3052.2320 3078.7020 3079.2510 3082.7946 3106.1762 3149.2922 5.0171 3.3253 3.6279 2.7351 1.9391 1.2629 3.5625 3.3196 5.1285 2.8983 1.8472 3.8590 2.3281 3.5532 2.0774 4.5074 2.8619 3.6558 2.9611 2.0441 4.1779 1.1905 3.8155 4.0015 3.8541 1.6906 1.5510 2.3110 6.2171 2.7354 2.1680 3.5419 2.1346 2.3954 2.1289 3.5387 2.0765 1.2827 2.5907 2.7085 1.4411 2.7786 1.3158 1.1632 1.2618 1.3018 1.4079 1.1729 1.1566 1.3598 1.2822 1.2805 1.4968 1.4564 1.2789 1.4660 1.1892 1.0820 1.0834 1.0808 1.0966 1.0502 1.0927 1.0504 1.0866 1.0947 9.1157 1.0706 1.0708 1.0689 1.0664 1.0665 1.0654 1.0856 1.0297 1.0608 1.0892 1.0892 1.0941 1.1020 1.0963 1.0979 1.1045 1.1047 0.0012 0.0018 0.0057 0.0067 0.0091 0.0069 0.0438 0.0624 0.1254 0.0834 0.0615 0.1803 0.1329 0.2924 0.1932 0.4840 0.3666 0.5174 0.5662 0.4362 1.0983 0.3973 1.3056 1.5356 1.5754 0.7057 0.6744 1.1053 3.3284 1.6160 1.3502 2.2980 1.4037 1.5942 1.4571 2.4684 1.4925 0.9356 1.9313 2.0711 1.1194 2.2003 1.0969 0.9738 1.1441 1.2303 1.3461 1.1265 1.1366 1.3515 1.3366 1.3560 1.6138 1.6023 1.4165 1.6794 1.4177 1.3279 1.3306 1.3342 1.3606 1.3056 1.3713 1.3270 1.3826 1.4227 14.5627 5.0299 5.1372 5.1713 5.4832 5.4988 5.5604 5.7482 5.4767 5.6544 5.8640 5.9602 6.0054 6.1544 6.1246 6.1475 6.2788 6.4556 0.9301 0.4866 0.1298 0.8368 0.4331 0.0665 3.6275 4.0381 2.2313 9.1988 1.3823 20.4514 14.3253 7.4384 0.7286 5.2582 0.6863 0.8754 3.4855 9.7912 5.5624 11.8586 8.1259 17.5009 18.0360 2.4450 5.6164 11.4027 33.9933 21.0242 9.3351 24.4612 9.0034 1.7840 9.9462 66.7971 19.7058 2.9554 41.0067 154.7007 3.6028 102.8870 7.8245 2.8223 40.1499 10.2214 46.1373 0.9013 2.6561 27.0192 14.8931 27.8568 13.9118 1.0547 0.9111 7.1565 21.4760 1.2968 18.0371 2.3382 17.3415 14.5176 4.9223 12.3552 0.6153 15.5010 160.0132 74.1184 49.6963 157.9121 33.2179 104.0492 10.9369 18.7795 33.8007 21.8770 51.3550 35.6870 1.2378 33.2364 46.9689 36.2172 28.0861 17.0412 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 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