Gaussian 09 GINC-KIMIK2070 CBGUSER 000295965 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s2;s2;s8;s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11505.inp" -scrdir="/scratch/" chk=000295965.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295965 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 32 4 8 9 4 5 6 7 12 13 14 15 16 17 18 19 20 21 10 22 23 11 24 25 26 27 28 29 30 31 1.4383 0.9767 1.499 1.5032 1.5013 1.5582 1.5492 1.5348 1.5423 1.1116 1.1103 1.1023 1.108 1.0943 1.1006 1.0929 1.0952 1.0951 1.0943 1.5296 1.1106 1.1182 1.5295 1.1114 1.114 1.098 1.0953 1.0946 1.0981 1.0955 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 5 4 4 8 4 4 4 5 5 6 2 2 2 3 3 12 1 1 1 3 3 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 10 10 22 2 2 2 11 11 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 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 32 8 9 9 5 6 7 6 7 7 3 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.1968 111.0989 111.9219 110.6743 110.9177 110.9795 107.9973 108.0221 109.2328 109.6763 110.8212 112.1893 110.6667 108.5464 108.2864 106.1427 112.2643 108.5482 102.6813 111.9194 111.4278 109.5772 111.4246 110.3273 112.2482 106.7183 107.7264 108.1724 111.4112 111.3055 111.9141 106.8417 107.3536 107.7641 109.7934 112.7795 108.6144 110.18 109.1609 106.1895 110.6327 112.7881 107.7972 110.066 108.8655 106.5135 110.8189 112.0758 110.8767 106.9256 107.9017 108.0537 110.7555 112.0152 110.9912 106.9277 107.9748 107.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 32 32 32 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 14 15 3 12 13 3 12 13 10 22 23 10 22 23 11 24 25 11 24 25 2 12 13 2 12 13 2 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 58.3953 -65.8574 178.1807 -101.3249 20.1835 138.5279 134.3978 -104.0938 14.2505 157.2444 -79.4722 37.9495 -77.7739 45.5095 162.9312 -72.3385 51.4303 168.7313 163.1474 -73.0838 44.2172 61.6842 -61.9421 -176.7593 -58.4013 177.9725 63.1553 -178.6486 57.7251 -57.092 53.6839 176.045 -60.8669 175.5155 -62.1234 60.9646 -65.2416 57.1195 -179.7924 -61.2646 57.0887 177.8115 176.942 -64.7047 56.0181 57.9804 176.3337 -62.9435 59.9317 179.0727 -60.2719 -179.3429 -60.2019 60.4535 -61.1303 58.0107 178.6661 -50.7492 68.6125 -170.55 -175.5469 -56.1853 64.6523 68.2102 -172.4282 -51.5907 -53.329 65.9521 -173.2551 -178.6497 -59.3686 61.4242 64.9522 -175.7667 -54.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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 32 32 32 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= 5886 NPrTT= 28735 LenC2= 5707 LenP2D= 19532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.46D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00222 0.00297 0.00351 0.00362 0.00424 0.00535 0.00591 0.00831 0.01401 0.01939 0.03889 0.04280 0.04527 0.04654 0.04808 0.05035 0.05297 0.05352 0.05369 0.05464 0.05476 0.05491 0.05549 0.05596 0.05627 0.05644 0.05813 0.06061 0.06734 0.09334 0.09511 0.09751 0.11793 0.12832 0.12961 0.13380 0.14263 0.14325 0.14985 0.15681 0.15709 0.15930 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16036 0.16054 0.16132 0.16593 0.19545 0.20427 0.22171 0.22798 0.23865 0.24947 0.26299 0.28144 0.28548 0.29463 0.29629 0.29924 0.31219 0.32049 0.32191 0.32348 0.32433 0.32522 0.32675 0.32928 0.33139 0.33376 0.33633 0.33892 0.33960 0.34133 0.34215 0.34264 0.34282 0.34321 0.34356 0.34391 0.34474 0.35039 0.35953 0.42339 0.51461 RFO step: Lambda=-2.85398588D-07. 1 2 3 0.00197705 0.00000237 0.00000000 0.00000202 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.78772 1.87007 2.80985 2.82406 2.81255 2.95793 2.93105 2.92424 2.93123 2.10484 2.09522 2.10108 2.08264 2.09082 2.08710 2.09244 2.09021 2.09270 2.09430 2.91213 2.11593 2.08537 2.90976 2.11811 2.08923 2.08778 2.08927 2.09067 2.08675 2.08809 2.09095 1.90000 1.97155 1.98574 1.95233 1.93527 1.92591 1.88889 1.86894 1.92379 1.92138 2.00575 1.92827 1.90772 1.88503 1.87077 1.86002 1.99200 1.92511 1.82908 1.90969 1.90960 1.89491 1.93465 1.91826 1.94210 1.88746 1.88026 1.89968 1.93289 1.93951 1.95367 1.87547 1.86662 1.89236 1.97028 1.93223 1.88383 1.91160 1.90319 1.85897 1.98921 1.93974 1.87493 1.90973 1.89000 1.85437 1.92505 1.95791 1.92550 1.88118 1.89261 1.87956 1.92537 1.95311 1.92416 1.88375 1.89639 1.87936 1.18668 -0.97144 -3.00782 -1.72685 0.41127 2.45268 2.30588 -1.83919 0.20223 2.65081 -1.48224 0.54606 -1.36483 0.78531 2.81361 -1.26886 0.89880 2.92048 2.75417 -1.36136 0.66032 0.97545 -1.18577 3.09929 -1.09235 3.02962 1.03149 3.08746 0.92625 -1.07188 1.03653 -3.08023 -1.00622 3.13851 -0.97825 1.09576 -1.05474 1.11167 -3.09750 -1.09674 0.98879 3.09437 3.07851 -1.11915 0.98643 0.98704 3.07257 -1.10504 1.10862 -3.09138 -0.97269 -3.05544 -0.97226 1.14643 -0.99756 1.08561 -3.07888 -1.04523 1.05200 -3.13570 3.07641 -1.10954 0.98594 1.04843 -3.13753 -1.04204 -1.01988 1.07764 -3.11439 3.07961 -1.10606 0.98509 1.06546 -3.12021 -1.02906 -0.00011 0.00001 0.00006 0.00002 0.00005 0.00000 -0.00004 0.00003 -0.00007 0.00000 0.00000 -0.00004 0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00008 -0.00001 0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00009 -0.00007 -0.00006 0.00001 -0.00007 0.00007 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 -0.00005 0.00004 0.00003 0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00008 -0.00002 0.00001 -0.00004 -0.00004 -0.00007 -0.00006 0.00005 0.00007 0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00005 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0.00021 -0.00005 0.00001 -0.00006 -0.00007 0.00391 0.00429 0.00401 -0.00059 -0.00053 -0.00033 0.00060 0.00066 0.00086 -0.00074 -0.00064 -0.00058 -0.00184 -0.00174 -0.00168 -0.00248 -0.00219 -0.00209 -0.00129 -0.00100 -0.00090 -0.00100 -0.00106 -0.00120 -0.00116 -0.00123 -0.00136 -0.00118 -0.00125 -0.00138 0.00191 0.00149 0.00159 0.00206 0.00164 0.00174 0.00200 0.00158 0.00169 -0.00022 -0.00019 -0.00021 -0.00048 -0.00045 -0.00047 -0.00026 -0.00023 -0.00025 -0.00086 -0.00080 -0.00086 -0.00078 -0.00073 -0.00079 -0.00086 -0.00081 -0.00086 0.00069 0.00077 0.00075 0.00057 0.00066 0.00063 0.00058 0.00066 0.00064 0.00048 0.00060 0.00062 0.00024 0.00035 0.00038 0.00016 0.00027 0.00030 2.78738 1.87000 2.81020 2.82432 2.81285 2.95782 2.93109 2.92414 2.93100 2.10478 2.09520 2.10101 2.08274 2.09074 2.08702 2.09232 2.09009 2.09261 2.09413 2.91198 2.11589 2.08543 2.90965 2.11807 2.08926 2.08768 2.08914 2.09056 2.08667 2.08796 2.09083 1.90035 1.97112 1.98548 1.95194 1.93547 1.92592 1.88882 1.86896 1.92358 1.92142 2.00550 1.92839 1.90773 1.88515 1.87069 1.86012 1.99167 1.92499 1.82949 1.90965 1.90961 1.89501 1.93478 1.91832 1.94226 1.88738 1.88011 1.89955 1.93289 1.93952 1.95351 1.87551 1.86670 1.89240 1.97010 1.93235 1.88387 1.91171 1.90313 1.85894 1.98903 1.93989 1.87486 1.90996 1.88981 1.85442 1.92504 1.95804 1.92547 1.88119 1.89259 1.87949 1.92532 1.95332 1.92412 1.88376 1.89632 1.87929 1.19059 -0.96715 -3.00381 -1.72744 0.41074 2.45235 2.30648 -1.83853 0.20308 2.65006 -1.48288 0.54548 -1.36667 0.78357 2.81193 -1.27134 0.89661 2.91839 2.75287 -1.36236 0.65942 0.97446 -1.18683 3.09809 -1.09351 3.02839 1.03013 3.08628 0.92500 -1.07326 1.03844 -3.07875 -1.00463 3.14057 -0.97662 1.09750 -1.05274 1.11325 -3.09582 -1.09696 0.98860 3.09416 3.07803 -1.11960 0.98595 0.98678 3.07234 -1.10529 1.10777 -3.09218 -0.97355 -3.05623 -0.97299 1.14564 -0.99843 1.08481 -3.07974 -1.04454 1.05277 -3.13495 3.07698 -1.10889 0.98657 1.04901 -3.13686 -1.04141 -1.01939 1.07824 -3.11377 3.07984 -1.10571 0.98547 1.06562 -3.11994 -1.02876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000027 0.009041 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.151253e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 32 4 8 9 4 5 6 7 12 13 14 15 16 17 18 19 20 21 10 22 23 11 24 25 26 27 28 29 30 31 1.4752 0.9896 1.4869 1.4944 1.4883 1.5653 1.551 1.5474 1.5511 1.1138 1.1087 1.1118 1.1021 1.1064 1.1044 1.1073 1.1061 1.1074 1.1083 1.541 1.1197 1.1035 1.5398 1.1209 1.1056 1.1048 1.1056 1.1063 1.1043 1.105 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A57 A58 5 4 4 8 4 4 4 5 5 6 2 2 2 3 3 12 1 1 1 3 3 14 3 3 3 16 16 17 3 3 3 19 19 20 2 2 2 10 10 22 2 2 2 11 11 24 8 8 8 26 26 27 9 9 9 29 29 30 1 2 2 2 3 3 3 3 3 3 4 4 4 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 32 8 9 9 5 6 7 6 7 7 3 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.8621 112.9614 113.7746 111.8603 110.883 110.3462 108.2252 107.0822 110.2249 110.0872 114.921 110.482 109.3043 108.0044 107.1875 106.5715 114.1331 110.3007 104.7988 109.417 109.412 108.5706 110.8475 109.9083 111.2741 108.1434 107.7311 108.8438 110.7464 111.1258 111.9372 107.4565 106.9492 108.4245 112.8885 110.7086 107.9357 109.5267 109.0447 106.5109 113.9732 111.1391 107.4253 109.4192 108.2891 106.2478 110.2973 112.1798 110.3231 107.7838 108.4386 107.6909 110.3155 111.9051 110.2465 107.9308 108.655 107.6792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 32 32 32 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 14 15 3 12 13 3 12 13 10 22 23 10 22 23 11 24 25 11 24 25 2 12 13 2 12 13 2 12 13 1 14 15 1 14 15 1 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 67.9918 -55.6595 -172.3355 -98.9413 23.5638 140.5281 132.1173 -105.3776 11.5867 151.88 -84.9262 31.2869 -78.1992 44.9947 161.2078 -72.7002 51.4974 167.3314 157.8021 -78.0003 37.8336 55.8892 -67.9394 177.5763 -62.5871 173.5843 59.1 176.8986 53.07 -61.4143 59.389 -176.4844 -57.6523 179.8236 -56.0499 62.7823 -60.4324 63.6941 -177.4738 -62.8386 56.6536 177.2941 176.3855 -64.1223 56.5182 56.5532 176.0454 -63.314 63.5194 -177.1232 -55.7311 -175.064 -55.7066 65.6855 -57.1562 62.2011 -176.4068 -59.8872 60.2753 -179.6624 176.2653 -63.5722 56.4901 60.0705 -179.7669 -59.7047 -58.4347 61.7441 -178.4416 176.4484 -63.3728 56.4415 61.0463 -178.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s2;s2;s8;s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.494490 0.000000 2.481388 2.516977 0.000000 2.936056 1.498953 1.558173 0.000000 1.438317 3.020746 1.549209 2.559616 0.000000 3.791487 2.980745 1.534822 2.548739 2.495397 0.000000 3.006719 3.849147 1.542319 2.508325 2.520506 2.515653 0.000000 3.254650 1.503196 3.408605 2.475618 3.292751 4.172163 4.671127 0.000000 4.951947 1.501345 3.705249 2.486216 4.476423 3.847404 4.870260 2.471274 0.000000 4.222099 2.481242 4.447243 3.781107 4.075819 4.853099 5.870064 1.529617 3.114003 0.000000 5.764316 2.492371 3.920392 3.087812 4.971630 3.516348 4.971688 3.806648 1.529544 4.292474 0.000000 2.598579 2.177409 2.182987 1.111609 2.801002 3.498696 2.704672 2.523406 3.137568 4.014563 4.010429 0.000000 3.940681 2.157375 2.178582 1.110265 3.507351 2.798719 2.694770 3.338166 2.494651 4.604615 2.718016 1.776131 0.000000 2.071839 4.044969 2.211359 3.531183 1.102307 2.777074 2.764818 4.355514 5.462377 4.988285 5.783837 3.793393 4.361127 0.000000 1.999058 2.699318 2.209532 2.832360 1.108038 2.762629 3.500043 2.770333 4.150886 3.194674 4.739246 3.195303 3.850553 1.805921 0.000000 4.642624 3.364794 2.186341 2.818057 3.468672 1.094273 2.756688 4.745486 3.853406 5.506866 3.174896 3.814838 2.618540 3.775432 3.788479 0.000000 4.078245 2.601125 2.177273 2.770533 2.771113 1.100571 3.478773 3.762672 3.378947 4.143383 3.059124 3.792976 3.137202 3.182015 2.580100 1.761130 0.000000 4.099712 3.973414 2.195539 3.516211 2.724430 1.092926 2.808302 5.025604 4.910452 5.590786 4.524751 4.351452 3.809289 2.551565 3.072419 1.766408 1.776520 0.000000 4.004791 4.145172 2.193505 2.755950 3.489469 2.784160 1.095194 5.171356 4.866638 6.416073 4.745433 3.054423 2.476816 3.781792 4.364141 2.575141 3.777887 3.185455 0.000000 3.397993 4.689400 2.192149 3.482132 2.775342 2.757578 1.095149 5.484348 5.771261 6.550266 5.749074 3.725600 3.708818 2.565988 3.800606 3.077139 3.788369 2.603946 1.758921 0.000000 2.707836 4.169039 2.199136 2.765904 2.786141 3.484518 1.094348 4.705212 5.237436 6.025154 5.593616 2.498189 3.051573 3.111477 3.809891 3.779051 4.340794 3.810867 1.764089 1.768687 0.000000 3.873080 2.187655 4.148144 2.931841 4.174193 5.033785 5.215506 1.110610 2.659572 2.178362 4.159254 2.682845 3.597089 5.261797 3.797830 5.470944 4.706858 5.950914 5.608182 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6.600421 2.187014 4.136937 1.106336 5.393833 4.623908 5.499753 5.549514 3.835492 6.690413 5.342162 6.636372 7.264765 7.256457 6.550781 2.503792 2.509083 4.662784 3.617730 1.793812 1.785976 0.000000 5.943474 2.799581 4.110724 3.587212 4.876305 3.409441 5.378903 4.024915 2.184255 4.224290 1.104260 4.601697 3.443784 5.501523 4.386174 3.315006 2.618035 4.295457 5.313054 6.042770 6.067259 4.578643 4.801074 3.105773 2.505038 4.159071 3.849719 5.317112 0.000000 5.802900 2.849088 3.621948 2.929547 4.850709 3.141262 4.487727 4.293008 2.204852 5.055699 1.104972 3.878638 2.267436 5.521450 4.742192 2.599369 2.924182 4.151764 4.120177 5.283178 5.134977 4.642262 4.921609 2.569268 3.096771 5.166118 4.878629 6.104696 1.786522 0.000000 6.947103 3.483888 5.105211 4.147147 6.099361 4.678436 6.132850 4.620762 2.185044 5.037212 1.106485 4.963837 3.652184 6.863083 5.732611 4.295693 4.148376 5.675444 5.838287 6.971005 6.669072 4.761942 5.528168 2.500100 2.491392 5.323752 4.486198 6.031521 1.795929 1.785461 0.000000 0.989597 4.286498 2.790786 3.458750 2.024704 4.153071 2.746653 4.175303 5.704161 5.154113 6.488382 3.045598 4.331501 2.370409 2.881402 4.916329 4.661930 4.304109 3.804922 2.904618 2.282422 4.763075 3.197979 5.959864 6.326939 4.980348 6.134578 5.446859 6.598020 6.242437 7.531170 0.000000 1.2257492 0.8107576 0.5829627 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 5886 NPrTT= 28735 LenC2= 5695 LenP2D= 19458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -484.514487013000 -484.608971418647 -0.094484405647 -484.829978623626 -0.221007204979 -484.832900211884 -0.002921588258 -484.836345008483 -0.003444796599 -484.836396906972 -0.000051898489 -484.836401565754 -0.000004658782 -484.836245184204 0.000156381550 -484.836245360419 -0.000000176216 -484.836245461551 -0.000000101132 -484.836245517783 -0.000000056231 -484.836245519571 -0.000000001788 -484.836245519656 -0.000000000085 -484.836245519651 0.000000000004 -484.836245520 14 4.825697315162e+02 -2.556271984196e+03 8.748631342312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491468. IVT= 89750 IEndB= 89750 NGot= 402653184 MDV= 334952429 LenX= 334952429 LenY= 334928884 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17738149e-01 6.28200394e-01 -2.97420682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 1 1 1 -0.001203615 -0.020386654 -0.013446561 -0.004443807 -0.001445694 -0.021152005 0.003996412 0.003153577 0.001334070 -0.000551457 -0.000420557 0.008591784 -0.010073827 -0.000286161 0.005373400 -0.007178602 -0.001931116 0.002062780 0.000215725 0.000295769 0.003230062 0.011110702 -0.002339856 0.008590597 0.000833842 -0.005432660 0.010832663 -0.000759431 -0.002571765 0.000914598 -0.002263636 0.000928798 0.002301094 -0.001781535 -0.001864652 0.000086469 -0.000214534 -0.001339928 0.002437266 0.001937397 0.005787646 0.007134654 0.002277884 0.007165654 0.003052157 -0.000655005 0.007771245 -0.002740485 -0.001418965 -0.002679011 0.000073820 0.008314632 -0.000306986 0.004373709 -0.002932710 0.005616897 -0.002678353 0.006119770 0.000055478 0.004861542 0.002237981 -0.003314499 -0.008942594 -0.002336880 0.001988798 -0.004045638 -0.007902211 0.005378557 0.000458969 0.000946215 -0.000378093 -0.004669547 0.004491895 0.002905147 -0.001441950 0.003737460 0.001331634 0.002902488 -0.006643170 0.000602016 -0.000013668 -0.001141673 -0.007357597 -0.001937272 -0.000072833 -0.002451159 0.003335252 0.003551278 0.004184465 -0.002913482 -0.006704359 0.004012829 -0.001695117 0.008507060 0.003327878 -0.006270703 0.021152005 0.005419030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -484.842789596678 -484.842808220193 -0.000018623514 -484.842807736690 0.000000483502 -484.842808490913 -0.000000754223 -484.842808497339 -0.000000006426 -484.842808498442 -0.000000001103 -484.842808498517 -0.000000000075 -484.842808498514 0.000000000003 -484.842808499 8 4.822361912209e+02 -2.541407286115e+03 8.676393784591e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491468. IVT= 89750 IEndB= 89750 NGot= 402653184 MDV= 334952429 LenX= 334952429 LenY= 334928884 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.754038 -13.974563 -9.930231 -9.909715 -9.906509 -9.906080 -9.900257 -9.886469 -9.876492 -9.874650 -9.871231 -0.918522 -0.821002 -0.730934 -0.674933 -0.649810 -0.618883 -0.600049 -0.590766 -0.546941 -0.505533 -0.480166 -0.442136 -0.420154 -0.412705 -0.400452 -0.391893 -0.377170 -0.373285 -0.358743 -0.350325 -0.334426 -0.330648 -0.325596 -0.316955 -0.310834 -0.303513 -0.296053 -0.289252 -0.286024 -0.283742 -0.267245 -0.261063 -0.212441 -0.149454 0.037377 0.080386 0.091756 0.097929 0.105245 0.109243 0.113516 0.124296 0.128633 0.137868 0.140197 0.145547 0.148702 0.158058 0.162263 0.164568 0.172504 0.176719 0.186687 0.189652 0.193834 0.196798 0.200293 0.205621 0.210767 0.225398 0.231756 0.237990 0.249210 0.251895 0.255535 0.272667 0.278163 0.300760 0.307776 0.313772 0.319373 0.332403 0.336127 0.349833 0.364116 0.381452 0.387200 0.392420 0.402692 0.407240 0.422576 0.430219 0.451126 0.476761 0.484243 0.505800 0.510860 0.525922 0.533725 0.578239 0.589735 0.619959 0.671869 0.711109 0.764685 0.799982 0.845054 0.862580 0.874861 0.912605 0.927187 0.933483 0.957046 0.966556 0.977668 0.998838 1.007759 1.031232 1.041111 1.060648 1.063277 1.076051 1.103988 1.108498 1.116411 1.131596 1.144892 1.181594 1.196614 1.210875 1.241506 1.263511 1.273464 1.289828 1.327169 1.350632 1.419042 1.450341 1.552113 1.692963 22.473438 22.533868 22.571459 22.618212 22.636300 22.646015 22.661015 22.667881 22.699029 31.563911 41.500031 29.119020 22.049816 15.958993 15.959141 15.958207 15.959589 15.958675 15.956556 15.956994 15.956361 15.957140 2.540405 1.706039 1.425537 1.388073 1.431444 1.349765 1.528747 1.439460 1.391593 1.404369 1.442464 1.303833 1.074120 1.089846 1.170332 1.050397 1.015018 1.023904 1.257153 1.080070 1.058447 1.130488 1.131968 1.292087 1.262022 1.172161 1.200167 1.249649 1.340826 1.331733 1.370032 1.804326 2.175732 1.695397 1.388408 1.169437 1.124105 1.149612 1.043745 1.502788 1.205691 1.394300 1.106350 1.141307 1.270036 1.256657 1.170928 1.119436 1.168203 1.117191 0.998192 1.190279 1.235029 1.256175 1.110975 1.182774 1.208614 1.357581 1.049412 1.335115 1.324099 1.434753 1.555012 1.450933 1.354154 1.377208 1.094660 1.455398 1.295648 1.641730 1.525309 1.463918 1.557929 1.464821 2.031392 1.818325 2.432898 2.235576 1.790164 2.259094 2.068071 2.516113 1.946899 2.218601 2.429905 1.960084 1.793682 2.163106 2.109275 1.848711 2.058419 1.784590 2.371072 2.155529 2.359887 2.647166 2.770568 3.004058 2.944670 2.862192 2.878476 2.868205 2.956460 2.930372 3.011222 2.933549 3.002802 2.782562 2.609302 2.634929 2.666986 2.698830 2.716132 2.613736 2.666094 2.707225 2.682364 2.634141 2.677726 2.632116 2.649088 2.833449 2.776337 2.680597 2.798083 2.942143 2.784129 3.010249 4.066721 4.750358 57.407497 57.405204 57.411113 57.396541 57.389675 57.397908 57.381899 57.392433 57.380200 80.071571 105.849988 4.822361912209D+02 PT1503.300S 2018-04-18T01:02:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.444744 -0.121662 0.291086 -0.371981 -0.407009 -0.730036 -0.747283 -0.374501 -0.327576 -0.698975 -0.685375 0.207081 0.194722 0.200840 0.238960 0.199752 0.245859 0.205861 0.228221 0.223609 0.191725 0.188626 0.281742 0.188691 0.202650 0.224126 0.206839 0.212990 0.227074 0.207932 0.210007 0.330750 0.00000 -9.90608 -9.90026 -9.88647 -9.87649 -9.87465 -9.87123 -0.91852 -0.82100 -0.73093 -0.67493 -0.64981 -0.61888 -0.60005 -0.59077 -0.54694 -0.50553 -0.48017 -0.44214 -0.42015 -0.41270 -0.40045 -0.39189 -0.37717 -0.37328 -0.35874 -0.35032 -0.33443 -0.33065 -0.32560 -0.31696 -0.31083 -0.30351 -0.29605 -0.28925 -0.28602 -0.28374 -0.26724 -0.26106 -0.21244 -0.14945 0.03738 0.08039 0.09176 0.09793 0.10524 0.10924 0.11352 0.12430 0.12863 0.13787 0.14020 0.14555 0.14870 0.15806 0.16226 0.16457 0.17250 0.17672 0.18669 0.18965 0.19383 0.19680 0.20029 0.20562 0.21077 0.22540 0.23176 0.23799 0.24921 0.25190 0.25554 0.27267 0.27816 0.30076 0.30778 0.31377 0.31937 0.33240 0.33613 0.34983 0.36412 0.38145 0.38720 0.39242 0.40269 0.40724 0.42258 0.43022 0.45113 0.47676 0.48424 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-0.13251 -0.17326 -0.34585 0.19235 -0.12352 0.09088 -0.19964 0.98938 0.89729 -1.02680 -0.72255 0.13183 -0.04145 0.35521 0.56223 -0.66135 -0.68599 0.27426 0.20674 -0.27740 -0.01915 0.43204 0.20359 0.24980 -0.28741 0.06786 0.43081 -0.30291 0.13950 0.29542 0.22670 0.13914 -0.04070 0.12423 -0.09556 0.17883 0.31334 0.08753 0.11837 -0.03973 0.27726 -0.00309 0.00303 0.00573 -0.01133 -0.00002 0.01528 0.00066 -0.01053 0.02769 -0.00945 -0.03488 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 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 H 1S 2S 13 H 1S 2S 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 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 H 1S|2S|13 H 1S|2S|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|31 H 1S|2S|32 H 1S|2S 1.13236 0.85950 0.94476 0.91265 1.13129 1.17576 1.12802 0.34495 0.45840 0.37090 1.15939 0.83092 0.82538 0.76796 0.89926 0.89652 1.21192 0.06015 0.03834 0.42874 1.17442 0.81399 0.73190 0.45453 0.85098 0.85311 0.85425 -0.01654 -0.01109 -0.00470 1.17437 0.81414 0.72979 0.65754 0.82833 0.91212 0.87891 0.03527 0.17811 0.16538 1.17445 0.81412 0.74041 0.65023 0.94762 0.82629 0.79836 0.25917 0.09623 0.09627 1.17425 0.81427 0.72255 0.71347 0.92537 0.89642 0.88377 0.20786 0.20106 0.17567 1.17426 0.81426 0.72239 0.71049 0.88918 0.90832 0.90367 0.18919 0.24367 0.19426 1.17435 0.81422 0.73169 0.64229 0.95337 0.78475 0.88701 0.18995 0.04798 0.14437 1.17436 0.81424 0.73462 0.61477 0.82872 0.87982 0.91072 0.11831 0.08463 0.17277 1.17427 0.81433 0.72712 0.67625 0.90820 0.89945 0.89381 0.21139 0.19237 0.18167 1.17426 0.81433 0.72694 0.68229 0.91577 0.88284 0.90535 0.20688 0.15956 0.20084 0.51333 0.27842 0.51632 0.29016 0.51547 0.29029 0.51651 0.24057 0.51093 0.29221 0.50763 0.25118 0.51074 0.28858 0.51002 0.26696 0.50999 0.27530 0.51096 0.28533 0.51362 0.30119 0.51363 0.20758 0.51284 0.30212 0.51829 0.27637 0.50988 0.27163 0.51270 0.28342 0.50946 0.28320 0.50956 0.27158 0.51306 0.27969 0.50954 0.28631 0.49056 0.17251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.458594 -0.118577 0.299152 -0.373948 -0.403160 -0.714694 -0.749703 -0.369966 -0.332954 -0.678853 -0.669059 0.208244 0.193516 0.194244 0.242924 0.196861 0.241189 0.200680 0.223018 0.214708 0.203710 0.185197 0.278790 0.185037 0.205341 0.218494 0.203873 0.207341 0.218857 0.207254 0.204152 0.336928 0.00000 2.71603869e-01 5.99048076e-01 -2.16439093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6903 1.5226 -0.5501 1.7600 -64.9988 -75.7034 -71.4987 1.6709 -0.2752 -0.5687 5.7349 -4.9698 -0.7651 1.6709 -0.2752 -0.5687 16.8520 11.3541 -6.7204 -9.9079 -1.7492 -6.5065 4.8705 -3.0059 -4.1601 1.6985 -1483.5275 -1034.8296 -354.6054 -70.7539 -2.8089 -9.4320 -35.1653 10.0478 -29.1020 -449.9987 -315.0038 -233.5345 4.7887 5.0841 -19.9188 0 -484.8428085 5.84E-9 3.94E-5 4.2637263,-3.6949128,-0.5688135,1.2422462,-0.2046275,-0.4228125 C01 [X(C9H21N1O1)] 0.2716039 0.5990481 -0.2164391 @ 0.000011131 0.000149859 0.000034787 0.000017758 0.000006694 0.000182196 -0.000019501 -0.000068299 -0.000120116 0.000045567 0.000020063 -0.000061826 0.000056479 -0.000028298 0.000037253 0.000001639 0.000016384 0.000045854 0.000017569 -0.000012914 -0.000000294 -0.000035560 -0.000019351 -0.000021266 -0.000030453 0.000023883 -0.000077539 -0.000014581 0.000054972 0.000041171 0.000045836 0.000003931 0.000021758 -0.000013418 -0.000002833 -0.000005047 0.000007134 0.000003217 0.000004949 -0.000004922 -0.000001201 -0.000052148 -0.000033534 -0.000017974 0.000011647 0.000025970 -0.000035310 0.000015602 0.000040458 0.000017710 -0.000022764 -0.000039338 0.000017771 -0.000019344 0.000000176 -0.000048128 0.000005616 -0.000044092 0.000000284 -0.000037023 -0.000025394 0.000013243 0.000045952 -0.000005004 -0.000007777 -0.000006132 -0.000005250 -0.000018404 -0.000016187 -0.000016012 0.000001227 0.000003169 -0.000009510 0.000008151 0.000018788 -0.000015067 0.000003924 -0.000035960 0.000048590 -0.000062764 -0.000002839 0.000010668 0.000043322 0.000004401 -0.000007718 0.000010069 -0.000031159 -0.000063110 -0.000025516 0.000026440 0.000033195 -0.000021637 0.000002228 0.000020295 -0.000024298 0.000007833 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s2;s2;s8;s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000295965 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s2;s2;s8;s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12155.inp" -scrdir="/scratch/" chk=000295965-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 000295965 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000078 0.033080 0.011146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 706.6888516913 152 348 152 45 45 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s2;s2;s8;s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.578732 0.000000 2.540268 2.573392 0.000000 3.049889 1.486907 1.565268 0.000000 1.475198 3.043021 1.551044 2.566443 0.000000 3.845595 3.094178 1.547441 2.555186 2.492060 0.000000 3.038994 3.888777 1.551139 2.524835 2.544646 2.539560 0.000000 3.338707 1.494429 3.459129 2.485542 3.333851 4.278522 4.686804 0.000000 5.045636 1.488336 3.742539 2.492057 4.472742 3.912336 4.917877 2.470792 0.000000 4.199742 2.529728 4.498475 3.803683 4.060603 4.995232 5.891677 1.541033 3.183272 0.000000 5.902070 2.539359 4.032518 3.170956 5.003019 3.626947 5.142860 3.827245 1.539778 4.344170 0.000000 2.763507 2.147217 2.183677 1.113832 2.851769 3.503199 2.674279 2.529805 3.135510 4.025899 4.085003 0.000000 4.064632 2.128427 2.169109 1.108741 3.503015 2.749191 2.730247 3.338800 2.485381 4.631080 2.800307 1.781677 0.000000 2.133195 4.050352 2.188271 3.527489 1.111843 2.682671 2.810993 4.400336 5.423933 4.962597 5.756602 3.860246 4.334776 0.000000 2.054590 2.669669 2.180958 2.778403 1.102084 2.736379 3.498822 2.803259 4.075821 3.177368 4.659667 3.208072 3.770192 1.797570 0.000000 4.709276 3.495299 2.199398 2.831057 3.474454 1.106416 2.766092 4.860008 3.957024 5.684971 3.364437 3.801689 2.567337 3.697793 3.769274 0.000000 4.135261 2.724628 2.185931 2.765236 2.755511 1.104445 3.500308 3.891780 3.431306 4.323266 3.095850 3.804872 3.063971 3.064154 2.537351 1.790249 0.000000 4.112609 4.092974 2.205446 3.530001 2.712560 1.107268 2.827848 5.137571 4.987244 5.732986 4.648204 4.360737 3.779330 2.426223 3.064325 1.787851 1.798839 0.000000 4.076454 4.207622 2.201131 2.797486 3.511987 2.770234 1.106091 5.215729 4.945022 6.479636 4.953787 3.048974 2.540255 3.794413 4.352013 2.535474 3.770819 3.160549 0.000000 3.342944 4.751254 2.206943 3.506828 2.770142 2.817429 1.107411 5.503381 5.844154 6.570014 5.955192 3.698086 3.760375 2.580484 3.796723 3.138841 3.841076 2.654489 1.784569 0.000000 2.783719 4.149138 2.217815 2.751661 2.863533 3.519133 1.108255 4.664908 5.226305 5.986271 5.714289 2.426812 3.061682 3.271490 3.847748 3.782098 4.368655 3.860718 1.779433 1.797323 0.000000 4.038607 2.161128 4.219285 2.969980 4.262068 5.135541 5.252162 1.119702 2.633370 2.186778 4.155135 2.731276 3.619470 5.360541 3.867246 5.570359 4.821320 6.062820 5.669923 6.171896 5.068741 0.000000 2.353484 2.113483 3.159908 2.519700 2.706147 4.252758 4.229679 1.103533 3.385387 2.168499 4.640416 2.284090 3.550559 3.763944 2.363465 4.963669 4.065347 4.969051 4.937995 4.956201 4.061088 1.781528 0.000000 5.411529 2.162100 4.187559 2.717219 5.051664 4.577667 5.098971 2.900220 1.120854 3.867248 2.185144 3.061181 2.465864 6.055982 4.821940 4.477183 4.303589 5.680723 4.999965 6.126480 5.242446 2.647722 3.734625 0.000000 5.560746 2.103080 4.593979 3.408205 5.060722 4.727708 5.875349 2.523902 1.105573 2.731770 2.159082 3.943057 3.563365 6.015153 4.460181 4.885391 4.063338 5.745772 5.994219 6.764385 6.144997 2.593993 3.598540 1.781021 0.000000 3.998086 2.795598 4.274201 3.960469 3.624529 4.575873 5.740853 2.185538 3.646052 1.104806 4.522641 4.345363 4.845835 4.355353 2.588276 5.393657 3.827994 5.154000 6.405743 6.262856 5.970164 3.106933 2.510298 4.509230 3.324845 0.000000 5.198722 2.827664 5.113865 4.273495 4.904909 5.392863 6.547613 2.209866 2.942432 1.105595 3.989302 4.624610 4.905466 5.794657 4.005328 5.943252 4.595634 6.201071 6.999970 7.276901 6.724067 2.577096 3.106053 3.660920 2.158829 1.785799 0.000000 4.505232 3.480099 5.303030 4.618904 4.672883 5.953770 6.600421 2.187014 4.136937 1.106336 5.393834 4.623908 5.499754 5.549514 3.835492 6.690413 5.342162 6.636372 7.264765 7.256457 6.550781 2.503792 2.509083 4.662784 3.617731 1.793813 1.785976 0.000000 5.943474 2.799581 4.110724 3.587212 4.876305 3.409441 5.378903 4.024915 2.184254 4.224290 1.104260 4.601697 3.443785 5.501522 4.386173 3.315006 2.618035 4.295456 5.313054 6.042769 6.067259 4.578643 4.801075 3.105773 2.505038 4.159070 3.849719 5.317112 0.000000 5.802901 2.849088 3.621948 2.929548 4.850710 3.141263 4.487727 4.293009 2.204852 5.055700 1.104973 3.878638 2.267437 5.521451 4.742192 2.599370 2.924183 4.151764 4.120178 5.283178 5.134977 4.642262 4.921609 2.569268 3.096771 5.166118 4.878629 6.104697 1.786522 0.000000 6.947104 3.483889 5.105211 4.147147 6.099361 4.678437 6.132850 4.620762 2.185044 5.037212 1.106485 4.963836 3.652185 6.863084 5.732612 4.295694 4.148377 5.675444 5.838287 6.971004 6.669072 4.761942 5.528169 2.500100 2.491392 5.323752 4.486198 6.031522 1.795930 1.785461 0.000000 0.989597 4.286498 2.790786 3.458751 2.024705 4.153071 2.746653 4.175303 5.704161 5.154113 6.488382 3.045598 4.331501 2.370409 2.881403 4.916329 4.661930 4.304109 3.804922 2.904618 2.282422 4.763075 3.197978 5.959864 6.326939 4.980348 6.134578 5.446859 6.598020 6.242437 7.531170 0.000000 C9H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)/rA:32ONCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s3;s2;s2;s8;s9;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2257489 0.8107575 0.5829627 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= 5886 NPrTT= 28735 LenC2= 5695 LenP2D= 19458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 151 151 151 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -484.532498709125 -484.620613314428 -0.088114605303 -484.835388677164 -0.214775362736 -484.839082793059 -0.003694115895 -484.842832688096 -0.003749895037 -484.842888789151 -0.000056101055 -484.842894107707 -0.000005318555 -484.842751905855 0.000142201852 -484.842752295468 -0.000000389613 -484.842752377661 -0.000000082193 -484.842752480362 -0.000000102701 -484.842752481620 -0.000000001258 -484.842752481779 -0.000000000160 -484.842752481787 -0.000000000008 -484.842752481792 -0.000000000005 -484.842752482 15 4.822364555884e+02 -2.541407566718e+03 8.676395069569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491728. IVT= 90010 IEndB= 90010 NGot= 402653184 MDV= 334952169 LenX= 334952169 LenY= 334928624 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= 11628 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69410930. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.86D-15 1.01D-09 XBig12= 9.56D+01 1.63D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.86D-15 1.01D-09 XBig12= 7.64D+00 3.89D-01. 96 vectors produced by pass 2 Test12= 4.86D-15 1.01D-09 XBig12= 1.15D-02 9.59D-03. 96 vectors produced by pass 3 Test12= 4.86D-15 1.01D-09 XBig12= 1.75D-06 1.41D-04. 34 vectors produced by pass 4 Test12= 4.86D-15 1.01D-09 XBig12= 6.38D-11 6.17D-07. 3 vectors produced by pass 5 Test12= 4.86D-15 1.01D-09 XBig12= 1.99D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.739 1.844 112.374 1.144 -0.827 96.420 174.750 1.184 171.524 1.898 -1.766 159.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.600S 2018-04-18T01:08:03.000+02:00 -18.75404 -13.97454 -9.93023 -9.90972 -9.90650 -9.90606 -9.90026 -9.88645 -9.87650 -9.87465 -9.87123 -0.91852 -0.82100 -0.73092 -0.67494 -0.64981 -0.61887 -0.60005 -0.59076 -0.54694 -0.50553 -0.48016 -0.44213 -0.42015 -0.41270 -0.40045 -0.39188 -0.37717 -0.37328 -0.35874 -0.35032 -0.33442 -0.33065 -0.32559 -0.31695 -0.31083 -0.30351 -0.29606 -0.28925 -0.28603 -0.28374 -0.26724 -0.26106 -0.21244 -0.14944 0.03738 0.08038 0.09177 0.09793 0.10524 0.10925 0.11353 0.12430 0.12865 0.13788 0.14021 0.14555 0.14872 0.15807 0.16227 0.16460 0.17252 0.17672 0.18669 0.18965 0.19383 0.19681 0.20033 0.20563 0.21077 0.22540 0.23176 0.23799 0.24921 0.25190 0.25554 0.27268 0.27816 0.30079 0.30781 0.31381 0.31937 0.33241 0.33614 0.34984 0.36412 0.38146 0.38721 0.39242 0.40269 0.40724 0.42257 0.43021 0.45111 0.47676 0.48424 0.50581 0.51087 0.52593 0.53376 0.57823 0.58975 0.62000 0.67187 0.71116 0.76471 0.79997 0.84504 0.86259 0.87486 0.91262 0.92719 0.93349 0.95705 0.96656 0.97769 0.99884 1.00775 1.03124 1.04113 1.06066 1.06329 1.07606 1.10399 1.10850 1.11642 1.13160 1.14489 1.18159 1.19662 1.21087 1.24150 1.26350 1.27346 1.28984 1.32716 1.35063 1.41905 1.45035 1.55215 1.69298 22.47344 22.53386 22.57145 22.61821 22.63630 22.64602 22.66101 22.66788 22.69904 31.56393 41.50003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 H H H H -0.458605 -0.118655 0.299091 -0.373801 -0.403147 -0.714638 -0.749506 -0.369987 -0.332915 -0.678706 -0.668950 0.208226 0.193472 0.194250 0.242890 0.196856 0.241178 0.200664 0.222950 0.214639 0.203652 0.185195 0.278774 0.185072 0.205293 0.218445 0.203833 0.207311 0.218820 0.207231 0.204139 0.336928 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.121677 -0.118655 0.299091 0.027896 0.033992 -0.075940 -0.108265 0.093983 0.057451 -0.049117 -0.038760 0.00000 -3.20070529e-01 -5.53410932e-01 -2.65050605e-01 1.20738872e+02 1.84404530e+00 1.12373510e+02 1.14448942e+00 -8.26873025e-01 9.64196548e+01 -18.2571 -8.2121 -0.0007 -0.0003 0.0003 7.0914 44.6884 71.8746 94.7546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4695 71.7815 94.7311 101.0717 132.4574 167.5837 185.7241 205.1078 211.7333 229.7922 247.8120 259.4742 283.9845 291.8444 318.0302 344.7573 362.3313 383.7071 448.3545 468.3532 501.2830 520.1810 746.0050 755.3738 796.3934 803.3120 863.3132 887.7438 902.1420 927.9416 931.1387 960.8912 991.9611 1002.4605 1017.4088 1068.3310 1079.7173 1083.7920 1098.2283 1122.7438 1150.5752 1198.4570 1206.9598 1236.4037 1252.1528 1288.7949 1292.2651 1314.0183 1325.1811 1354.4865 1363.1357 1368.1729 1369.5303 1381.5429 1387.1191 1389.3105 1393.1958 1455.1134 1458.9257 1461.2386 1467.0369 1468.6856 1471.3090 1475.8230 1478.3581 1481.1011 1488.8952 1496.8468 1501.4533 2843.5853 2858.9113 2919.8682 2952.4931 2958.6878 2969.7632 2977.2771 2981.1255 3005.7885 3029.5254 3047.8921 3048.0988 3057.4204 3062.7996 3073.2615 3074.5899 3079.8522 3080.7512 3084.8168 3088.3587 3571.2533 3.3336 2.8224 2.1278 2.6083 2.8840 1.3021 1.3360 1.8964 1.3780 1.6590 1.2836 1.8765 1.9832 1.2468 2.2400 1.9332 2.4428 2.1614 2.3948 2.3244 3.2145 2.6623 3.3450 2.7598 1.1492 1.1808 1.9667 2.0403 1.9137 1.4353 1.6682 2.3823 2.1052 1.7709 1.5806 2.6048 2.3240 1.8195 1.8718 1.3797 1.6352 2.9920 2.4039 2.2544 2.2075 1.2781 1.2048 1.3094 1.2446 1.3220 1.2603 1.1894 1.3158 1.2399 1.2395 1.2616 1.2497 1.0706 1.0590 1.0535 1.0574 1.0537 1.0596 1.0561 1.0565 1.0470 1.0716 1.0602 1.0761 1.0721 1.0715 1.0647 1.0679 1.0364 1.0361 1.0355 1.0356 1.0951 1.0868 1.0927 1.0964 1.0993 1.0981 1.0976 1.0981 1.0982 1.0994 1.0954 1.1002 1.0661 0.0039 0.0086 0.0113 0.0157 0.0298 0.0215 0.0272 0.0470 0.0364 0.0516 0.0464 0.0744 0.0942 0.0626 0.1335 0.1354 0.1890 0.1875 0.2836 0.3004 0.4759 0.4244 1.0968 0.9278 0.4294 0.4489 0.8636 0.9474 0.9176 0.7282 0.8522 1.2960 1.2205 1.0485 0.9640 1.7516 1.5963 1.2592 1.3301 1.0247 1.2754 2.5319 2.0633 2.0305 2.0392 1.2508 1.1854 1.3321 1.2877 1.4290 1.3798 1.3118 1.4541 1.3944 1.4051 1.4347 1.4291 1.3356 1.3280 1.3253 1.3409 1.3392 1.3514 1.3552 1.3605 1.3532 1.3996 1.3996 1.4293 5.1076 5.1597 5.3482 5.4850 5.3454 5.3838 5.4083 5.4226 5.8295 5.8768 5.9805 6.0017 6.0547 6.0691 6.1077 6.1159 6.1376 6.1480 6.1417 6.1826 8.0108 0.0875 0.5017 0.0301 1.6640 2.9947 1.9849 0.3073 6.3965 2.2453 6.2404 3.2235 8.7324 0.3110 92.1735 14.5180 41.5414 3.1775 5.4285 3.8472 0.3092 3.6145 6.4747 0.5170 9.0321 5.1304 6.6231 6.7125 15.7508 4.4975 7.3979 10.9090 68.5955 20.6493 10.0247 1.7715 32.0516 23.7658 8.7483 9.4308 29.6103 16.7995 10.5351 27.5602 22.1511 4.5494 5.6501 14.8185 10.7036 14.0324 1.0426 1.1037 25.0126 7.4350 5.6310 20.4392 19.3970 24.5424 2.8557 0.8575 6.9291 0.2601 4.5479 4.5385 6.1203 19.3009 8.1790 28.2415 15.2969 6.0374 64.3069 156.4642 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