Gaussian 09 GINC-KIMIK2027 CBGUSER 000035841 EM64L-G09RevD.01 5-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 86.07090000000001 0 1 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7107.inp" -scrdir="/scratch/" chk=000035841.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 000035841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 3 4 8 9 5 10 11 12 13 6 7 14 15 16 1.1605 1.5045 1.5211 1.0949 1.0965 1.3464 1.0901 1.095 1.0947 1.0953 1.5037 1.428 1.0953 1.0964 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 5 2 2 2 11 11 12 3 3 6 5 5 5 14 14 15 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 4 8 9 8 9 9 5 10 10 11 12 13 12 13 13 6 7 7 14 15 16 15 16 16 111.2186 111.5591 108.4361 110.2833 109.4219 105.7397 127.4735 114.3369 118.1864 111.5217 110.108 111.177 107.9109 108.0965 107.8904 120.9345 121.3101 117.7545 110.0505 110.0794 114.1956 107.9381 108.072 106.2629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 7 7 5 5 10 10 -1 -2 180.434 estimate D2E/DX2|estimate D2E/DX2 179.8977 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 4 4 8 8 9 9 3 3 3 8 8 8 9 9 9 2 2 10 10 3 3 3 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 10 5 10 5 10 11 12 13 11 12 13 11 12 13 6 7 6 7 14 15 16 14 15 16 -89.9996 89.3268 33.5903 -147.0833 149.6408 -31.0329 61.9906 -178.246 -58.7302 -62.3237 57.4397 176.9555 -178.2337 -58.4704 61.0455 0.3385 179.9964 -178.9652 0.6928 -106.5733 134.5786 15.1637 73.757 -45.0912 -164.5061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1786 LenP2D= 6726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 1.97D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00093 0.00353 0.01583 0.01792 0.02835 0.04254 0.05569 0.05624 0.05639 0.06876 0.07101 0.07295 0.07894 0.09106 0.12710 0.14389 0.15789 0.16014 0.16027 0.16113 0.16130 0.16183 0.20402 0.22006 0.25748 0.28540 0.30345 0.31995 0.33483 0.34027 0.34080 0.34197 0.34227 0.34244 0.34290 0.34363 0.34755 0.37337 0.40672 0.61796 1.24250 RFO step: Lambda=-1.42086743D-08. 1 2 3 0.00133632 0.00000131 0.00000000 0.00000117 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.26322 2.85254 2.93434 2.08649 2.09765 2.59161 2.07962 2.08678 2.08773 2.08894 2.87470 2.73239 2.08942 2.08877 2.08071 1.95156 1.94824 1.89302 1.91570 1.89301 1.85902 2.22827 2.00873 2.04611 1.93682 1.93026 1.93879 1.88984 1.88256 1.88364 2.20878 2.06653 2.00786 1.93124 1.93144 1.95228 1.86881 1.88752 1.88979 3.17285 3.14198 -2.14872 0.97995 0.00499 3.13365 2.04784 -1.10667 1.09127 -3.09419 -1.00296 -1.08072 1.01701 3.10824 -3.10530 -1.00756 1.08366 -0.01170 3.13401 -3.14013 0.00558 -2.05695 2.15762 0.04883 1.08065 -0.98797 -3.09676 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00009 0.00000 0.00001 -0.00009 0.00003 -0.00002 0.00001 0.00000 -0.00008 0.00004 -0.00002 0.00005 0.00005 -0.00014 0.00016 -0.00002 0.00001 -0.00009 0.00009 0.00015 -0.00021 0.00006 0.00001 -0.00001 -0.00013 0.00005 0.00006 0.00003 -0.00005 0.00010 -0.00005 0.00010 0.00003 -0.00001 0.00002 0.00003 -0.00017 -0.00005 0.00037 0.00119 0.00097 0.00122 0.00100 0.00140 0.00118 0.00130 0.00135 0.00130 0.00119 0.00124 0.00119 0.00113 0.00118 0.00113 -0.00013 -0.00023 0.00009 0.00000 -0.00009 -0.00020 0.00000 0.00000 -0.00012 0.00009 0.00004 0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00002 -0.00004 -0.00001 0.00003 -0.00005 0.00000 -0.00006 0.00007 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00001 0.00005 0.00003 -0.00003 -0.00002 -0.00011 0.00002 0.00009 -0.00006 0.00004 -0.00007 0.00001 -0.00002 0.00011 0.00005 -0.00034 0.00030 0.00020 0.00020 0.00011 0.00019 0.00010 0.00074 0.00076 0.00078 0.00083 0.00085 0.00087 0.00081 0.00083 0.00085 0.00000 -0.00012 0.00011 -0.00002 0.00067 0.00068 0.00056 0.00079 0.00080 0.00068 -0.00001 -0.00004 0.00012 0.00001 -0.00002 -0.00008 0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00011 0.00011 -0.00003 -0.00005 -0.00002 0.00010 0.00010 -0.00019 0.00009 -0.00004 0.00000 -0.00007 0.00008 0.00003 0.00001 -0.00017 0.00012 0.00005 0.00004 0.00007 -0.00008 0.00003 0.00001 -0.00006 0.00000 0.00002 0.00149 0.00117 0.00142 0.00110 0.00159 0.00127 0.00204 0.00212 0.00209 0.00202 0.00209 0.00206 0.00193 0.00201 0.00198 -0.00013 -0.00034 0.00020 -0.00002 0.00058 0.00047 0.00056 0.00079 0.00068 0.00077 2.26321 2.85250 2.93446 2.08650 2.09763 2.59154 2.07965 2.08676 2.08773 2.08895 2.87467 2.73238 2.08941 2.08878 2.08075 1.95145 1.94835 1.89300 1.91565 1.89299 1.85912 2.22837 2.00854 2.04620 1.93678 1.93027 1.93871 1.88992 1.88259 1.88365 2.20862 2.06665 2.00791 1.93128 1.93150 1.95220 1.86885 1.88753 1.88973 3.17285 3.14201 -2.14724 0.98111 0.00641 3.13476 2.04944 -1.10540 1.09331 -3.09207 -1.00087 -1.07870 1.01910 3.11030 -3.10336 -1.00555 1.08564 -0.01183 3.13367 -3.13993 0.00556 -2.05637 2.15809 0.04939 1.08144 -0.98729 -3.09599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.005435 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.059658e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 2 3 3 4 4 4 5 5 6 6 6 7 3 4 8 9 5 10 11 12 13 6 7 14 15 16 1.1976 1.5095 1.5528 1.1041 1.11 1.3714 1.1005 1.1043 1.1048 1.1054 1.5212 1.4459 1.1057 1.1053 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 2 2 5 2 2 2 11 11 12 3 3 6 5 5 5 14 14 15 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 4 8 9 8 9 9 5 10 10 11 12 13 12 13 13 6 7 7 14 15 16 15 16 16 111.8161 111.6258 108.4621 109.7613 108.4617 106.5141 127.6707 115.0919 117.2336 110.9718 110.5959 111.0842 108.2798 107.863 107.9243 126.5541 118.4036 115.042 110.652 110.6633 111.8577 107.0752 108.1472 108.2769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 7 5 10 -1 181.791 -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 4 4 8 8 9 9 3 3 3 8 8 8 9 9 9 2 2 10 10 3 3 3 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 5 10 5 10 5 10 11 12 13 11 12 13 11 12 13 6 7 6 7 14 15 16 14 15 -123.1127 56.1468 0.2857 179.5452 117.3328 -63.4076 62.5249 -177.2839 -57.4655 -61.9208 58.2704 178.0888 -177.9204 -57.7292 62.0892 -0.6703 179.5655 -179.9161 0.3198 -117.8544 123.6226 2.7976 61.9166 -56.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.07090000000001 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.962896 0.000000 3.486477 1.504495 0.000000 5.686122 1.521064 2.496725 0.000000 2.588502 2.557538 1.346381 3.378313 0.000000 3.544462 3.036220 2.480999 3.668753 1.503706 0.000000 1.160509 3.853640 2.418728 4.613623 1.428012 2.510037 0.000000 5.330708 1.094937 2.161724 2.160379 2.792283 2.768697 4.184382 0.000000 5.537754 1.096540 2.123524 2.150644 3.357563 4.010629 4.504697 1.747192 0.000000 3.447119 2.191727 1.090133 3.038969 2.094677 3.464764 2.616293 3.045144 2.364395 0.000000 5.510806 2.175942 2.783943 1.095008 3.242734 3.220475 4.450853 2.534049 3.073301 3.500808 0.000000 6.741196 2.158021 3.445166 1.094747 4.348354 4.453363 5.646039 2.481918 2.476138 3.973900 1.770548 0.000000 5.717578 2.171896 2.753353 1.095334 3.748455 4.349570 4.760144 3.076706 2.508912 2.918919 1.773107 1.770581 0.000000 3.804472 3.624496 3.111633 4.507235 2.142498 1.095342 2.898533 3.130008 4.459246 4.043862 4.171203 5.192306 5.252824 0.000000 3.529887 3.919022 3.267991 4.255805 2.143630 1.096363 2.701401 3.744788 4.946682 4.153038 3.576962 5.072375 4.841751 1.772430 0.000000 4.536800 2.640813 2.663416 3.048985 2.191194 1.092509 3.444295 2.182884 3.673769 3.742910 2.538156 3.656392 3.912429 1.770817 1.751130 0.000000 5.6595083 1.3919577 1.2338742 -9.90563 -9.89663 -0.84876 -0.77103 -0.71171 -0.64275 -0.59620 -0.53353 -0.47247 -0.42127 -0.40624 -0.39328 -0.37264 -0.35704 -0.34301 -0.32427 -0.32191 -0.30811 -0.29745 -0.29413 -0.23322 -0.06853 -0.00213 0.06298 0.08282 0.09137 0.09762 0.11394 0.12002 0.13497 0.15422 0.16345 0.16662 0.18147 0.18218 0.21100 0.22700 0.23094 0.24437 0.26350 0.27657 0.28770 0.29788 0.32311 0.33264 0.35360 0.36020 0.38252 0.39489 0.42182 0.44074 0.45477 0.45756 0.47642 0.53392 0.58353 0.63031 0.63542 0.66750 0.70791 0.85722 0.89287 0.91597 0.94934 0.98631 1.01761 1.04771 1.07220 1.07510 1.09541 1.13343 1.17474 1.20745 1.27797 1.34871 1.36065 22.34347 22.53893 22.60519 22.62923 22.64455 22.72527 31.49830 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 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 -14.00709 -9.94684 -9.94015 -9.92513 -9.91281 -9.90563 -9.89663 -0.84876 -0.77103 -0.71171 -0.64275 -0.59620 -0.53353 -0.47247 -0.42127 -0.40624 -0.39328 -0.37264 -0.35704 -0.34301 -0.32427 -0.32191 -0.30811 -0.29745 -0.29413 -0.23322 -0.06853 -0.00213 0.06298 0.08282 0.09137 0.09762 0.11394 0.12002 0.13497 0.15422 0.16345 0.16662 0.18147 0.18218 0.21100 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.16035 0.82968 0.94715 0.73384 1.05789 0.84720 0.83777 0.15968 0.20274 0.22007 1.17422 0.81426 0.72703 0.62373 0.86513 0.93969 0.89304 0.09566 0.20767 0.11857 1.17447 0.81399 0.75862 0.51850 0.90612 0.94201 0.73010 0.03004 0.16914 0.21402 1.17422 0.81438 0.72843 0.66803 0.91172 0.93248 0.87766 0.19003 0.23532 0.13334 1.17431 0.81414 0.75370 0.34738 0.87903 0.91789 0.82667 -0.06328 -0.19354 0.20050 1.17415 0.81429 0.72424 0.73921 0.94492 0.86783 0.93744 0.23103 0.14761 0.23393 1.17457 0.81364 0.78548 0.31325 0.94812 0.80996 0.80430 0.17035 0.23697 0.20711 0.51746 0.25655 0.51682 0.25805 0.51918 0.22815 0.51460 0.26070 0.51469 0.26050 0.51391 0.25888 0.51074 0.24422 0.51095 0.24481 0.51487 0.24174 4.5101 -1.2963 -0.4992 4.7192 -53.1315 -40.1146 -43.2658 4.0343 0.5004 -0.6687 -7.6275 5.3894 2.2381 4.0343 0.5004 -0.6687 30.2068 6.1821 -1.6768 -4.3937 -8.3167 -5.9612 -7.1827 0.7642 -1.6303 0.5683 -1109.1418 -242.3539 -115.5477 27.0119 0.7318 -1.9828 0.4773 -8.8641 0.2505 -209.2591 -183.1163 -55.9664 -3.6033 -2.0286 0.5054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.010800 0.000000 3.522243 1.509502 0.000000 5.856843 1.552785 2.536116 0.000000 2.643247 2.586434 1.371422 3.676948 0.000000 3.549843 3.200073 2.584567 4.351290 1.521228 0.000000 1.197646 3.869757 2.420331 4.802321 1.445921 2.503378 0.000000 5.379136 1.104123 2.173974 2.188505 2.755164 2.792858 4.185176 0.000000 5.525804 1.110031 2.138226 2.175997 3.259122 3.907770 4.438856 1.774266 0.000000 3.432678 2.213277 1.100488 2.826622 2.114990 3.546315 2.579564 3.125988 2.565276 0.000000 5.756523 2.204083 2.826447 1.104275 3.682939 4.227896 4.739742 2.553985 3.103156 3.190956 0.000000 6.908115 2.199683 3.491513 1.104778 4.603267 5.076731 5.819738 2.525249 2.504574 3.837059 1.790327 0.000000 5.879493 2.206370 2.789312 1.105421 4.064043 5.028584 4.952290 3.112183 2.540624 2.630057 1.786128 1.787231 0.000000 3.675299 3.932109 3.284976 5.251326 2.173266 1.105673 2.806618 3.504884 4.418382 4.167097 5.251630 5.930541 5.891933 0.000000 3.621127 3.983392 3.314720 4.881685 2.173149 1.105329 2.767926 3.562131 4.830721 4.186200 4.512727 5.634264 5.565174 1.778192 0.000000 4.568566 2.796003 2.749595 3.916500 2.184874 1.101067 3.450065 2.060674 3.502122 3.835448 3.839395 4.446811 4.768595 1.786956 1.788143 0.000000 5.1617199 1.3296435 1.1269092 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1830 NPrTT= 9219 LenC2= 1779 LenP2D= 6644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.16D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -288.183996710693 -288.218083476811 -0.034086766118 -288.298660686717 -0.080577209906 -287.917270589932 0.381390096785 -288.299728514504 -0.382457924571 -288.345040864310 -0.045312349807 -288.345237716514 -0.000196852204 -288.345263365491 -0.000025648976 -288.345269738309 -0.000006372819 -288.345350156223 -0.000080417913 -288.345350188149 -0.000000031926 -288.345350167709 0.000000020440 -288.345350195101 -0.000000027391 -288.345350196011 -0.000000000911 -288.345350196029 -0.000000000018 -288.345350196038 -0.000000000009 -288.345350196 16 2.871778345370e+02 -1.202528001712e+03 3.603398889849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8624175. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77442761e+00 -5.09986807e-01 -1.96409476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.076426820 0.025359278 0.010311496 -0.007734873 -0.000863699 -0.007919191 0.009868851 0.022113131 -0.007684865 0.008046797 -0.000066807 0.006883170 0.004466571 -0.014062561 0.002994451 -0.008279003 -0.008777136 0.003822120 0.067802489 -0.021591328 -0.009220133 0.000147234 -0.006845591 -0.001911586 0.002592031 0.004783701 -0.003436942 -0.002879381 0.006491972 0.000496717 -0.002472244 -0.003627963 0.004329312 0.007320063 -0.001023611 0.000253462 -0.000523553 0.004923635 0.003593345 -0.003153775 -0.005730400 -0.004391538 -0.004631508 -0.003833784 0.003168993 0.005857122 0.002751163 -0.001288810 0.076426820 0.016727691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -288.352618566501 -288.352635439275 -0.000016872774 -288.352635377785 0.000000061490 -288.352635455422 -0.000000077637 -288.352635465219 -0.000000009797 -288.352635465790 -0.000000000571 -288.352635465865 -0.000000000075 -288.352635465870 -0.000000000005 -288.352635466 8 2.867341512635e+02 -1.189880187811e+03 3.543014284629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623702. IVT= 42870 IEndB= 42870 NGot= 939524096 MDV= 931811741 LenX= 931811741 LenY= 931803556 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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 -14.011224 -9.953518 -9.944467 -9.932228 -9.919187 -9.911668 -9.900861 -0.832970 -0.762967 -0.707515 -0.641162 -0.593753 -0.528540 -0.469423 -0.416537 -0.406544 -0.389058 -0.367383 -0.350557 -0.348836 -0.323968 -0.316037 -0.312899 -0.295489 -0.290088 -0.231139 -0.072379 -0.011358 0.049747 0.078063 0.081651 0.096158 0.107785 0.117617 0.143565 0.153101 0.160715 0.165435 0.172001 0.183513 0.196482 0.218443 0.233884 0.237028 0.251577 0.274555 0.283538 0.298295 0.319343 0.325996 0.346850 0.359197 0.365442 0.394419 0.421688 0.443551 0.447699 0.451339 0.472460 0.528179 0.566720 0.615503 0.620946 0.647303 0.690716 0.835008 0.872519 0.888045 0.941937 0.985003 0.993614 1.031037 1.066092 1.072221 1.080395 1.084441 1.160652 1.223875 1.293516 1.329635 1.353166 22.336129 22.536584 22.587577 22.619379 22.630479 22.708218 31.483558 22.048170 15.957313 15.948502 15.956130 15.957927 15.956079 15.957948 2.191078 1.546165 1.426005 1.420019 1.434053 1.468831 1.116348 1.110634 1.007237 0.964743 1.105564 1.219552 1.197661 1.253897 1.264852 1.164924 1.877778 1.484170 1.331497 1.546474 1.816205 1.631816 1.188712 1.043328 1.234889 1.102091 1.085248 1.077201 1.033779 1.221837 1.036331 1.009357 1.124140 1.406200 1.235076 1.300268 1.089105 1.242227 1.335685 1.823609 1.287134 1.619208 1.326019 2.139268 1.587036 1.383762 1.977045 1.822270 1.516518 1.918279 1.735047 1.602180 2.123347 2.833792 2.232514 2.016930 1.761783 1.980807 3.572858 3.501943 3.303805 2.985092 3.168523 3.047118 2.551815 2.720838 2.648710 2.641454 2.645612 2.567744 2.799358 2.723859 3.090761 3.328285 57.412265 57.412591 57.391835 57.401875 57.381563 57.391552 80.060615 2.867341512635D+02 PT589.100S Fri May 5 10:29:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H 0.003630 -0.458991 -0.256995 -0.665616 0.343189 -0.814653 -0.263743 0.225987 0.225130 0.252663 0.224696 0.224818 0.227216 0.245048 0.244235 0.243384 0.00000 -9.91167 -9.90086 -0.83297 -0.76297 -0.70751 -0.64116 -0.59375 -0.52854 -0.46942 -0.41654 -0.40654 -0.38906 -0.36738 -0.35056 -0.34884 -0.32397 -0.31604 -0.31290 -0.29549 -0.29009 -0.23114 -0.07238 -0.01136 0.04975 0.07806 0.08165 0.09616 0.10778 0.11762 0.14356 0.15310 0.16071 0.16543 0.17200 0.18351 0.19648 0.21844 0.23388 0.23703 0.25158 0.27455 0.28354 0.29829 0.31934 0.32600 0.34685 0.35920 0.36544 0.39442 0.42169 0.44355 0.44770 0.45134 0.47246 0.52818 0.56672 0.61550 0.62095 0.64730 0.69072 0.83501 0.87252 0.88804 0.94194 0.98500 0.99361 1.03104 1.06609 1.07222 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-0.26305 -0.04079 0.03960 0.04490 0.65069 -1.39433 0.25612 -0.06492 -0.05493 0.90600 0.06223 -1.19653 -0.44024 -0.93691 -1.47913 -0.41297 2.00130 0.23563 0.13758 -0.03609 0.02018 -0.08344 -0.13183 0.02478 0.06885 0.01667 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.16044 0.82964 0.95348 0.75312 1.02056 0.84947 0.83493 0.17123 0.21505 0.23418 1.17426 0.81427 0.72544 0.63906 0.85691 0.92583 0.89137 0.08777 0.18180 0.13558 1.17451 0.81402 0.75989 0.52568 0.90231 0.93172 0.72390 0.01147 0.15221 0.22272 1.17427 0.81441 0.72666 0.68163 0.89729 0.91702 0.88366 0.18610 0.21450 0.16630 1.17439 0.81414 0.75491 0.37380 0.87001 0.90223 0.81703 -0.04552 -0.18482 0.21275 1.17420 0.81431 0.72371 0.74025 0.94218 0.85388 0.93304 0.22899 0.14441 0.22351 1.17464 0.81370 0.78955 0.35197 0.92533 0.80024 0.79090 0.16159 0.23228 0.21284 0.51500 0.27305 0.50823 0.27085 0.51315 0.24585 0.50995 0.26349 0.51044 0.26638 0.51048 0.27160 0.50624 0.24945 0.50673 0.24942 0.51119 0.26340 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.022098 -0.432281 -0.218440 -0.661826 0.311089 -0.778487 -0.253050 0.211948 0.220920 0.241000 0.226563 0.223178 0.217918 0.244302 0.243854 0.225410 0.00000 1.76423737e+00 -6.00830949e-01 -2.68045787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4842 -1.5272 -0.6813 4.7859 -52.6082 -40.2413 -43.6249 4.7532 1.2644 -0.1414 -7.1167 5.2502 1.8665 4.7532 1.2644 -0.1414 28.9871 5.9899 -5.9539 -4.9300 -9.4856 -8.8038 -7.0799 1.1008 -2.6231 0.9105 -1166.7786 -275.4799 -108.4809 2.6734 -3.0420 -26.8227 -25.0696 -16.8259 -27.7061 -227.8138 -194.4268 -63.9362 -13.1761 -4.8936 -8.1872 0 -288.3526355 6.891E-9 1.192E-5 -5.2911,3.903369,1.387731,3.5339011,0.9400405,-0.1051396 C01 [X(C6H9N1)] 1.7642374 -0.6008309 -0.2680458 @ -0.000011533 0.000005661 0.000007508 -0.000011863 0.000007223 -0.000018416 -0.000014955 -0.000043536 -0.000012583 0.000013609 -0.000007010 0.000019916 -0.000013660 0.000036499 -0.000002151 -0.000000433 0.000003286 0.000004969 0.000022017 -0.000007755 -0.000001765 -0.000003016 -0.000006996 0.000011750 0.000001089 -0.000001242 0.000002941 0.000012645 0.000009674 0.000004813 0.000002219 -0.000010385 -0.000005144 0.000001648 0.000008471 -0.000007139 -0.000007422 -0.000000391 0.000006715 0.000000828 0.000005346 -0.000003830 -0.000001022 -0.000003121 -0.000002763 0.000009849 0.000004276 -0.000004821 86.07090000000001 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035841 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22101.inp" -scrdir="/scratch/" chk=000035841-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035841 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 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 (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| 0.000076 0.000019 0.028846 0.009984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.574976e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 260.4919805637 88 204 88 26 26 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 5.010800 0.000000 3.522243 1.509501 0.000000 5.856843 1.552785 2.536116 0.000000 2.643247 2.586434 1.371422 3.676949 0.000000 3.549843 3.200072 2.584567 4.351290 1.521227 0.000000 1.197646 3.869757 2.420331 4.802322 1.445921 2.503378 0.000000 5.379136 1.104123 2.173974 2.188506 2.755164 2.792857 4.185176 0.000000 5.525804 1.110031 2.138226 2.175997 3.259123 3.907771 4.438856 1.774267 0.000000 3.432678 2.213276 1.100488 2.826622 2.114989 3.546314 2.579564 3.125988 2.565276 0.000000 5.756523 2.204082 2.826446 1.104275 3.682939 4.227896 4.739742 2.553985 3.103156 3.190955 0.000000 6.908115 2.199683 3.491513 1.104778 4.603267 5.076731 5.819738 2.525249 2.504574 3.837059 1.790327 0.000000 5.879493 2.206370 2.789311 1.105420 4.064043 5.028583 4.952290 3.112183 2.540624 2.630057 1.786128 1.787231 0.000000 3.675299 3.932109 3.284975 5.251326 2.173266 1.105674 2.806618 3.504883 4.418383 4.167096 5.251630 5.930541 5.891933 0.000000 3.621127 3.983392 3.314720 4.881685 2.173148 1.105330 2.767925 3.562131 4.830722 4.186200 4.512727 5.634263 5.565174 1.778193 0.000000 4.568566 2.796003 2.749595 3.916500 2.184874 1.101067 3.450065 2.060674 3.502122 3.835448 3.839395 4.446810 4.768595 1.786957 1.788143 0.000000 C6H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:4,6,2,3,7,5,1/CRV:4.3,5.2,6.3,7.1/rA:16N1CC3CC3CC2HHHHHHHHH/rB:;s2;s2;s3;s5;s1s5;s2;s2;s3;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 5.1617214 1.3296434 1.1269093 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= 1830 NPrTT= 9219 LenC2= 1779 LenP2D= 6644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 88 RedAO= T EigKep= 2.16D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -288.203554638015 -288.227196945628 -0.023642307614 -288.289105225629 -0.061908280001 -288.043329607794 0.245775617836 -288.331481301661 -0.288151693867 -288.352079892153 -0.020598590493 -288.352589890514 -0.000509998360 -288.352612695158 -0.000022804644 -288.352615983627 -0.000003288470 -288.352631457534 -0.000015473907 -288.352631477198 -0.000000019664 -288.352631464459 0.000000012738 -288.352631481692 -0.000000017233 -288.352631482744 -0.000000001052 -288.352631482851 -0.000000000106 -288.352631482864 -0.000000000014 -288.352631483 16 2.867341773082e+02 -1.189880220688e+03 3.543014313336e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623850. IVT= 43018 IEndB= 43018 NGot= 939524096 MDV= 931811593 LenX= 931811593 LenY= 931803408 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= 3916 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8617287. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.16D-15 1.96D-09 XBig12= 2.21D+02 1.26D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.16D-15 1.96D-09 XBig12= 1.65D+02 3.63D+00. 48 vectors produced by pass 2 Test12= 3.16D-15 1.96D-09 XBig12= 9.03D-01 1.15D-01. 48 vectors produced by pass 3 Test12= 3.16D-15 1.96D-09 XBig12= 2.76D-04 2.06D-03. 20 vectors produced by pass 4 Test12= 3.16D-15 1.96D-09 XBig12= 4.16D-08 4.84D-05. 3 vectors produced by pass 5 Test12= 3.16D-15 1.96D-09 XBig12= 1.59D-12 1.54D-07. 1 vectors produced by pass 6 Test12= 3.16D-15 1.96D-09 XBig12= 2.70D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 216 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.895 -1.643 63.728 5.313 1.318 46.631 201.247 -8.853 104.868 19.439 3.619 72.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT240S Fri May 5 10:30:59 2017 -14.01123 -9.95352 -9.94447 -9.93223 -9.91919 -9.91166 -9.90086 -0.83297 -0.76297 -0.70751 -0.64116 -0.59375 -0.52854 -0.46942 -0.41654 -0.40654 -0.38906 -0.36738 -0.35056 -0.34884 -0.32397 -0.31604 -0.31290 -0.29549 -0.29009 -0.23114 -0.07238 -0.01136 0.04975 0.07806 0.08165 0.09615 0.10778 0.11761 0.14357 0.15310 0.16072 0.16544 0.17201 0.18352 0.19648 0.21844 0.23389 0.23703 0.25158 0.27456 0.28354 0.29830 0.31935 0.32599 0.34685 0.35920 0.36545 0.39441 0.42169 0.44357 0.44770 0.45133 0.47246 0.52819 0.56672 0.61550 0.62096 0.64730 0.69071 0.83502 0.87252 0.88805 0.94194 0.98501 0.99361 1.03104 1.06610 1.07223 1.08040 1.08444 1.16065 1.22388 1.29351 1.32963 1.35316 22.33613 22.53658 22.58758 22.61938 22.63048 22.70822 31.48355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C H H H H H H H H H -0.022064 -0.432274 -0.218405 -0.661808 0.311097 -0.778460 -0.253107 0.211943 0.220921 0.240991 0.226558 0.223172 0.217912 0.244286 0.243839 0.225400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.022064 0.000590 0.022586 0.005834 0.311097 -0.064935 -0.253107 0.00000 -1.68164195e+00 8.37747246e-01 -1.25001704e-01 1.03895468e+02 -1.64251023e+00 6.37275966e+01 5.31250529e+00 1.31810338e+00 4.66307399e+01 -8.6865 -0.0006 -0.0006 0.0004 5.3856 6.6071 40.7768 100.3193 119.2556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7609 100.2999 119.2480 153.8257 214.5888 280.5271 303.7756 438.2030 451.5574 554.5295 571.3380 728.9359 806.3013 896.7450 909.9364 989.9539 1033.7005 1047.2301 1067.8170 1127.0702 1204.1327 1250.5757 1301.9922 1360.0835 1390.8263 1399.6382 1459.6605 1465.1778 1475.2169 1475.6456 1484.4904 1651.4672 2161.6375 2971.3617 2984.7560 2988.4364 3049.0552 3066.2438 3083.5004 3089.6314 3100.0834 3111.2189 2.2855 1.3530 2.0216 2.6388 1.3853 3.2858 2.6885 2.8212 3.3136 3.9482 5.9282 2.0183 1.5221 1.4706 1.7386 1.7657 2.0981 1.4287 1.6962 2.3025 2.5420 1.2310 1.4248 1.4321 1.2060 1.2304 1.0732 1.0463 1.0449 1.0649 1.0662 6.7020 12.6334 1.0656 1.0352 1.0376 1.0936 1.0982 1.0994 1.1007 1.0912 1.0976 0.0022 0.0080 0.0169 0.0368 0.0376 0.1524 0.1462 0.3192 0.3981 0.7153 1.1401 0.6319 0.5830 0.6968 0.8482 1.0195 1.3209 0.9232 1.1395 1.7233 2.1715 1.1343 1.4230 1.5608 1.3745 1.4201 1.3472 1.3234 1.3398 1.3662 1.3844 10.7695 34.7806 5.5431 5.4338 5.4599 5.9899 6.0834 6.1586 6.1908 6.1785 6.2600 0.4748 0.2531 1.4894 1.9995 0.3136 0.3412 0.0965 0.4016 3.2650 6.3582 2.3035 8.5827 3.7311 18.4697 9.1292 13.2581 18.8618 0.7201 4.0900 1.9950 5.0529 0.8435 0.2516 1.6804 9.4953 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