Gaussian 09 GINC-KIMIK2131 CBGUSER 000006603 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1137 0 1 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,2,3,1/E:(1,2,3,4)(7,8)(9,10)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s2;s3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22993.inp" -scrdir="/scratch/" chk=000006603.chk nprocshared=8 mem=31GB #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 000006603 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 11 4 7 8 5 9 10 6 12 13 6 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.4918 1.4916 1.4678 1.5504 1.5461 1.5541 1.5504 1.5543 1.5461 1.5158 1.0976 1.0993 1.5158 1.0993 1.0978 1.096 1.0945 1.0907 1.0972 1.0951 1.0971 1.0965 1.0947 1.0947 1.0965 1.0971 1.0972 1.0907 1.0951 1.0934 1.0942 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 2 2 3 1 1 1 4 4 7 1 1 1 5 5 9 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 1 30 30 31 1 1 1 2 2 2 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 3 11 11 4 7 8 7 8 8 5 9 10 9 10 10 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.3292 113.7576 113.7566 111.9064 114.2994 109.088 109.0803 105.1726 106.7717 111.9059 109.0889 114.3035 105.1634 109.0859 106.7695 113.1081 110.4879 109.7069 108.9918 108.2993 105.9759 113.1116 109.7063 110.4883 108.3046 108.9889 105.9694 108.1687 109.6362 111.3081 109.6336 111.304 106.7773 112.9028 110.5508 112.1316 106.542 107.9632 106.3844 110.942 111.2465 112.6296 107.2546 106.4214 108.0732 112.6156 111.2386 110.9403 108.092 106.4262 107.2562 110.5543 112.9032 112.1285 106.5417 106.3862 107.9612 111.9718 112.6498 111.9777 107.8235 104.1289 107.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3 3 3 11 11 11 2 2 2 11 11 11 2 2 2 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 7 8 4 7 8 5 9 10 5 9 10 30 31 32 30 31 32 6 12 13 6 12 13 6 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 14 15 6 14 15 6 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 41.7747 -82.8462 157.7297 179.2796 54.6587 -64.7654 -41.7742 -157.7181 82.8572 -179.2795 64.7766 -54.648 52.0028 -69.7325 168.5333 -168.5142 69.7505 -51.9836 -49.9336 -172.4232 71.0938 77.5409 -44.9488 -161.4317 -168.2442 69.2662 -47.2168 63.0978 -177.6618 -59.1275 -63.0115 56.2289 174.7631 -176.1835 -56.9431 61.5911 -169.3372 -50.0257 71.4878 -49.1452 70.1663 -168.3202 66.6703 -174.0182 -52.5047 49.9366 -71.0996 172.4254 168.2424 47.2062 -69.2688 -77.5472 161.4166 44.9416 -71.4958 50.0265 169.3337 168.3175 -70.1602 49.147 52.5009 174.0232 -66.6696 177.6639 -63.0935 59.1271 -56.2198 63.0228 -174.7566 56.9431 176.1857 -61.5937 58.2917 177.8009 -64.2861 -178.3889 -58.8797 59.0333 -63.5291 55.9801 173.8931 -58.2937 -177.8045 64.2866 63.5325 -55.9783 -173.8872 178.386 58.8752 -59.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 5793 LenP2D= 20248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00230 0.00230 0.00302 0.00493 0.00689 0.00795 0.00851 0.01449 0.02450 0.02673 0.04240 0.04614 0.04774 0.04838 0.05116 0.05170 0.05266 0.05284 0.05290 0.05526 0.05544 0.05636 0.05656 0.05686 0.06272 0.06322 0.06388 0.06782 0.07381 0.07496 0.07531 0.07857 0.08461 0.08579 0.09186 0.11012 0.12349 0.14608 0.15055 0.15097 0.15661 0.15941 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16038 0.16424 0.16753 0.19764 0.20679 0.25501 0.27299 0.27581 0.27706 0.27988 0.28323 0.28966 0.29472 0.32729 0.33100 0.33755 0.33781 0.33897 0.33940 0.33988 0.33998 0.34004 0.34030 0.34076 0.34080 0.34093 0.34151 0.34233 0.34260 0.34274 0.34336 0.34425 0.34697 0.34737 0.35332 0.35675 0.37683 RFO step: Lambda=-1.69388794D-07. 1 2 0.00097167 0.00000050 0.00000038 0.00000030 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 R32 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 A59 A60 A61 A62 A63 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.85775 2.85776 2.79256 2.94149 2.95802 2.94152 2.94150 2.94152 2.95802 2.90623 2.09294 2.09528 2.90623 2.09528 2.09294 2.09237 2.09355 2.08403 2.09069 2.08881 2.08953 2.08741 2.08805 2.08805 2.08741 2.08953 2.09069 2.08403 2.08881 2.08195 2.11235 2.08195 2.08594 1.98596 1.98599 1.90641 1.99824 1.89781 1.91799 1.85825 1.87978 1.90641 1.89783 1.99824 1.85823 1.91798 1.87978 1.98090 1.88859 1.88633 1.93390 1.89710 1.87354 1.98090 1.88633 1.88859 1.89710 1.93390 1.87354 1.90101 1.92105 1.93256 1.92105 1.93256 1.85548 1.96337 1.91826 1.93724 1.87961 1.88504 1.87731 1.90952 1.91924 1.97016 1.89354 1.86991 1.89949 1.97017 1.91924 1.90952 1.89949 1.86991 1.89354 1.91827 1.96337 1.93724 1.87961 1.87731 1.88504 1.91890 2.00682 1.91890 1.87530 1.86259 1.87530 0.83302 -1.32600 2.85427 -3.02204 1.10213 -1.00079 -0.83301 -2.85425 1.32600 3.02206 1.00081 -1.10211 0.88392 -1.23484 2.92959 -2.92949 1.23494 -0.88381 -0.89275 -3.04676 1.21277 1.31297 -0.84104 -2.86470 -2.93914 1.19003 -0.83363 1.25648 -2.93251 -0.85794 -0.89633 1.19786 -3.01076 -2.91382 -0.81963 1.25494 -2.85481 -0.77679 1.34801 -0.80270 1.27532 -2.88307 1.25378 -2.95138 -0.82659 0.89274 -1.21278 3.04676 2.93915 0.83363 -1.19002 -1.31297 2.86469 0.84104 -1.34813 0.77667 2.85469 2.88295 -1.27544 0.80259 0.82647 2.95127 -1.25389 2.93256 -1.25644 0.85799 -1.19782 0.89637 3.01080 0.81965 2.91385 -1.25491 0.99766 3.10527 -1.13144 3.12666 -1.04891 0.99757 -1.10177 1.00584 3.05232 -0.99765 -3.10527 1.13144 1.10178 -1.00583 -3.05231 -3.12666 1.04891 -0.99757 0.00011 0.00010 0.00012 -0.00005 -0.00002 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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-0.00050 -0.00068 -0.00058 -0.00047 -0.00066 -0.00015 -0.00004 -0.00023 0.00036 0.00027 0.00031 0.00069 0.00060 0.00064 0.00034 0.00025 0.00029 0.00057 0.00059 0.00051 0.00006 0.00008 0.00000 0.00029 0.00031 0.00023 0.00061 0.00069 0.00050 0.00013 0.00021 0.00002 0.00059 0.00067 0.00048 -0.00025 -0.00034 -0.00032 0.00026 0.00016 0.00018 0.00000 -0.00010 -0.00007 -0.00029 -0.00039 -0.00034 -0.00061 -0.00070 -0.00065 -0.00022 -0.00031 -0.00026 0.00001 -0.00023 -0.00012 -0.00002 -0.00026 -0.00015 -0.00006 -0.00030 -0.00019 -0.00001 0.00023 0.00012 0.00006 0.00030 0.00019 0.00003 0.00026 0.00015 2.85823 2.85821 2.79294 2.94135 2.95791 2.94142 2.94135 2.94142 2.95791 2.90614 2.09298 2.09523 2.90614 2.09523 2.09298 2.09241 2.09353 2.08408 2.09075 2.08876 2.08955 2.08743 2.08797 2.08798 2.08742 2.08955 2.09075 2.08408 2.08876 2.08198 2.11229 2.08198 2.08550 1.98614 1.98611 1.90604 1.99846 1.89751 1.91799 1.85840 1.88007 1.90605 1.89749 1.99846 1.85842 1.91799 1.88007 1.98090 1.88863 1.88646 1.93379 1.89697 1.87362 1.98089 1.88646 1.88863 1.89697 1.93379 1.87362 1.90110 1.92089 1.93260 1.92089 1.93260 1.85563 1.96343 1.91803 1.93743 1.87963 1.88494 1.87737 1.90944 1.91919 1.97016 1.89362 1.87001 1.89945 1.97016 1.91919 1.90944 1.89944 1.87001 1.89362 1.91803 1.96344 1.93743 1.87963 1.87737 1.88494 1.91890 2.00679 1.91889 1.87532 1.86259 1.87532 0.83435 -1.32454 2.85542 -3.02085 1.10344 -0.99978 -0.83435 -2.85543 1.32455 3.02084 0.99976 -1.10345 0.88414 -1.23463 2.92980 -2.92964 1.23478 -0.88397 -0.89336 -3.04726 1.21209 1.31239 -0.84152 -2.86536 -2.93929 1.18999 -0.83385 1.25684 -2.93224 -0.85763 -0.89564 1.19846 -3.01012 -2.91348 -0.81938 1.25523 -2.85424 -0.77619 1.34851 -0.80264 1.27540 -2.88307 1.25408 -2.95106 -0.82636 0.89335 -1.21209 3.04726 2.93928 0.83383 -1.19000 -1.31239 2.86536 0.84152 -1.34838 0.77632 2.85437 2.88321 -1.27528 0.80277 0.82647 2.95117 -1.25397 2.93226 -1.25682 0.85766 -1.19843 0.89567 3.01015 0.81944 2.91354 -1.25517 0.99766 3.10504 -1.13156 3.12664 -1.04917 0.99742 -1.10184 1.00553 3.05212 -0.99766 -3.10503 1.13156 1.10184 -1.00553 -3.05212 -3.12664 1.04917 -0.99741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000020 0.004817 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.736014e-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 R32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 11 4 7 8 5 9 10 6 12 13 6 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1.5123 1.5123 1.4778 1.5566 1.5653 1.5566 1.5566 1.5566 1.5653 1.5379 1.1075 1.1088 1.5379 1.1088 1.1075 1.1072 1.1079 1.1028 1.1063 1.1053 1.1057 1.1046 1.1049 1.1049 1.1046 1.1057 1.1063 1.1028 1.1053 1.1017 1.1178 1.1017 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 3 1 1 1 4 4 7 1 1 1 5 5 9 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 1 30 30 31 1 1 1 2 2 2 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 3 11 11 4 7 8 7 8 8 5 9 10 9 10 10 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 119.5154 113.7873 113.7891 109.2295 114.4906 108.7363 109.8925 106.4698 107.7032 109.2293 108.7374 114.4906 106.4689 109.8924 107.7033 113.497 108.2082 108.0787 110.8042 108.6961 107.3459 113.4973 108.0787 108.2081 108.6961 110.8042 107.3458 108.9198 110.0683 110.7278 110.0682 110.7278 106.311 112.4929 109.9085 110.9957 107.6938 108.0048 107.5621 109.4077 109.9642 112.8819 108.4917 107.1382 108.8325 112.8824 109.9641 109.4076 108.8326 107.1378 108.4917 109.9085 112.4928 110.9957 107.6939 107.5621 108.0048 109.9447 114.9822 109.945 107.4466 106.7183 107.4468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 3 11 11 11 2 2 2 11 11 11 2 2 2 3 3 3 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 1 1 1 9 9 9 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 9 9 9 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 4 7 8 4 7 8 5 9 10 5 9 10 30 31 32 30 31 32 6 12 13 6 12 13 6 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 14 15 6 14 15 6 14 15 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 47.7283 -75.9744 163.5376 -173.1501 63.1472 -57.3408 -47.728 -163.5367 75.9744 173.1511 57.3424 -63.1465 50.6446 -70.7509 167.8531 -167.8473 70.7571 -50.6388 -51.1507 -174.5666 69.4867 75.2276 -48.1883 -164.135 -168.4006 68.1835 -47.7632 71.9912 -168.0205 -49.1566 -51.3559 68.6324 -172.5037 -166.9497 -46.9614 71.9025 -163.5686 -44.5066 77.235 -45.9916 73.0704 -165.188 71.8366 -169.1014 -47.3598 51.1503 -69.4873 174.5662 168.4009 47.7633 -68.1832 -75.2278 164.1346 48.1882 -77.2422 44.4997 163.5616 165.1809 -73.0771 45.9848 47.3534 169.0953 -71.8428 168.0232 -71.9885 49.1593 -68.6301 51.3583 172.5061 46.9627 166.951 -71.9012 57.1614 177.9187 -64.8267 179.1447 -60.098 57.1565 -63.1271 57.6302 174.8848 -57.1614 -177.9186 64.8269 63.1273 -57.63 -174.8845 -179.1447 60.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,2,3,1/E:(1,2,3,4)(7,8)(9,10)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s2;s3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491808 0.000000 1.491618 2.561700 0.000000 2.520948 1.550424 2.948532 0.000000 2.520790 2.948439 1.550430 2.455300 0.000000 2.945455 2.558579 2.558636 1.515839 1.515838 0.000000 2.552246 1.546050 3.360154 2.522147 3.858968 3.197826 0.000000 2.481311 1.554062 3.844738 2.465799 4.234756 3.847240 2.488371 0.000000 2.481350 3.844949 1.554278 4.234938 2.465825 3.847352 4.792467 4.827800 0.000000 2.552180 3.360327 1.546089 3.859252 2.522273 3.198084 3.474600 4.792331 2.488541 0.000000 1.467828 2.478780 2.478605 3.850048 3.849908 4.332160 2.999205 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2.685187 4.910574 5.909883 4.708770 4.513584 3.774930 2.542225 3.389252 0.000000 2.619552 2.194824 3.995354 2.836252 4.326710 4.175243 3.485529 1.104608 4.703748 5.156893 3.064393 3.309114 2.494639 4.124613 5.430531 4.848658 4.831525 4.374203 3.721581 3.805028 1.793759 0.000000 2.924678 2.231910 4.404314 3.477865 5.089675 4.780929 2.695533 1.104949 5.316124 5.094084 2.817045 3.696335 3.679073 5.243199 6.135507 5.638924 5.066358 3.778299 2.789932 2.620866 1.778654 1.796957 0.000000 2.924769 4.404390 2.231917 5.089721 3.477844 4.780928 5.094146 5.316211 1.104949 2.695497 2.817231 6.135555 5.243247 3.679065 3.696270 5.638910 5.066348 5.096662 6.168926 4.960930 6.327562 5.173555 5.517594 0.000000 2.619529 3.995338 2.194823 4.326722 2.836295 4.175276 5.156872 4.703708 1.104608 3.485519 3.064375 5.430542 4.124625 2.494697 3.309169 4.848701 4.831550 5.308391 6.103512 5.309777 5.632446 4.265595 5.173401 1.796957 0.000000 3.436670 4.717115 2.188479 4.844908 2.597497 4.114487 5.543677 5.828751 1.105730 2.846408 4.018128 5.909828 4.910490 2.685072 2.424655 4.708684 4.513551 5.331215 6.567226 5.742488 6.682949 5.632424 6.327461 1.778649 1.793760 0.000000 3.518000 4.380521 2.203098 4.685675 2.867765 3.755980 4.450001 5.822143 2.647570 1.106347 4.032647 5.506658 5.293137 3.760371 2.544954 4.551583 3.475417 3.849153 5.486396 4.563446 6.567221 6.103532 6.168863 2.789873 3.721601 2.542311 0.000000 2.983053 3.244672 2.233220 3.599975 2.766327 2.889930 2.897730 4.756836 3.497906 1.102824 3.673521 4.189305 4.478504 3.833214 2.886784 3.829590 2.276174 2.120526 3.849139 3.163834 5.331178 5.308378 5.096595 3.778267 4.374201 3.774981 1.783783 0.000000 2.792936 3.648800 2.216279 4.522776 3.522436 4.151710 3.480022 4.898927 2.870690 1.105349 2.760146 5.284683 5.203281 4.352121 3.735179 5.181140 3.859272 3.163924 4.563493 3.215491 5.742491 5.309835 4.960887 2.620828 3.804981 3.389310 1.784319 1.786505 0.000000 2.123271 2.690512 3.443624 4.099400 4.607621 4.945793 3.369551 2.492639 3.857238 4.164249 1.101721 4.786026 4.236323 4.734810 5.530894 5.935654 5.273371 4.175573 4.057494 2.967607 3.569474 2.528935 2.107749 3.768128 3.733210 4.955522 5.115039 4.602642 3.806817 0.000000 2.197395 2.927397 2.927480 4.355665 4.355717 4.759457 2.950522 3.508132 3.508291 2.950628 1.117810 5.045298 4.853929 4.853980 5.045375 5.855395 4.749169 3.392256 3.891248 2.274324 4.490594 3.901043 3.180081 3.180350 3.901089 4.490798 3.891400 3.392274 2.274478 1.789343 0.000000 2.123272 3.443611 2.690510 4.607627 4.099418 4.945796 4.164200 3.857210 2.492707 3.369505 1.101718 5.530892 4.734835 4.236369 4.786040 5.935666 5.273354 4.602623 5.114977 3.806731 4.955494 3.733298 3.767969 2.107915 2.528936 3.569560 4.057487 4.175496 2.967532 1.768023 1.789342 0.000000 1.4066227 1.0273382 0.8174640 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 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= 5788 LenP2D= 20224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.84D-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 -447.407728190562 -447.514842657009 -0.107114466447 -447.753330853276 -0.238488196267 -447.754503580963 -0.001172727688 -447.757848259006 -0.003344678043 -447.757905132830 -0.000056873824 -447.757912135047 -0.000007002218 -447.757869437007 0.000042698041 -447.757870036653 -0.000000599646 -447.757870035583 0.000000001070 -447.757870061460 -0.000000025877 -447.757870062783 -0.000000001323 -447.757870062898 -0.000000000115 -447.757870062912 -0.000000000014 -447.757870063 14 4.457420466810e+02 -2.488256487972e+03 8.700345422192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491772. IVT= 90054 IEndB= 90054 NGot= 4160749568 MDV= 4093048509 LenX= 4093048509 LenY= 4093024964 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. 2.48775996e-04 -6.89319858e-02 2.26830177e-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 7 6 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 0.000052305 -0.005990949 -0.007882964 0.016776684 -0.001308467 -0.006402861 -0.016901136 -0.001346050 -0.006440014 -0.000426623 -0.000453125 -0.000026719 0.000345719 -0.000494364 0.000010126 -0.000005550 -0.004183333 -0.001648336 0.003100754 -0.001170711 0.005262354 -0.000356739 0.001869631 -0.001275234 0.000458583 0.001826568 -0.001221706 -0.003100634 -0.001194926 0.005244694 -0.000003699 0.001289830 -0.004511204 0.007667642 0.002585218 0.002877727 -0.000812703 0.002109822 -0.006423719 0.000822384 0.002109828 -0.006423082 -0.007602512 0.002623503 0.002856883 0.000003151 -0.007669222 -0.000690452 0.000003283 -0.000041416 0.008231434 -0.006322013 -0.002981706 0.005285887 0.005607864 -0.002801244 -0.001010126 -0.000769423 0.006652975 0.001080629 0.003767537 -0.004656546 0.002357094 -0.004187412 0.000027673 -0.004333427 0.001244088 0.006762041 0.001977202 -0.001257654 0.006787327 0.001956376 0.004178188 0.000048013 -0.004315232 -0.003792023 -0.004673442 0.002361977 -0.005596243 -0.002797253 -0.001015538 0.006323172 -0.002981670 0.005284520 0.000761986 0.006669748 0.001084896 0.007746796 -0.000942002 -0.002305100 0.000004458 0.005288852 0.012354817 -0.007730229 -0.000964607 -0.002300903 0.016901136 0.004727461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -447.764182628633 -447.764192296812 -0.000009668179 -447.764191916780 0.000000380032 -447.764192476103 -0.000000559323 -447.764192479296 -0.000000003193 -447.764192479967 -0.000000000671 -447.764192479969 -0.000000000003 -447.764192479978 -0.000000000008 -447.764192480 8 4.452326153225e+02 -2.477230833838e+03 8.648521696080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491772. IVT= 90054 IEndB= 90054 NGot= 4160749568 MDV= 4093048509 LenX= 4093048509 LenY= 4093024964 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.971084 -9.928042 -9.928027 -9.895653 -9.882774 -9.879952 -9.879944 -9.872116 -9.872109 -9.871653 -9.871645 -0.821761 -0.718627 -0.712576 -0.652985 -0.611132 -0.602827 -0.595189 -0.595169 -0.522508 -0.505971 -0.446128 -0.417740 -0.414480 -0.398756 -0.380464 -0.380259 -0.361250 -0.360566 -0.347605 -0.336052 -0.335474 -0.333171 -0.317221 -0.315164 -0.311740 -0.302140 -0.297595 -0.287156 -0.273004 -0.267392 -0.257788 -0.248470 -0.144130 0.074702 0.088301 0.097014 0.099467 0.106731 0.118146 0.121099 0.129880 0.130084 0.135086 0.139485 0.145264 0.148069 0.158186 0.168988 0.170504 0.171709 0.179230 0.181563 0.184527 0.189762 0.199287 0.211134 0.214084 0.216453 0.227391 0.229312 0.236225 0.241959 0.256168 0.269003 0.288332 0.290406 0.307170 0.310455 0.326418 0.328937 0.337829 0.346532 0.349851 0.368529 0.371910 0.382956 0.393157 0.401293 0.402142 0.418063 0.424808 0.445683 0.447595 0.461731 0.463577 0.486671 0.489723 0.534766 0.546292 0.556538 0.572645 0.605870 0.627565 0.640734 0.729872 0.746012 0.798917 0.862337 0.897088 0.907119 0.943278 0.955534 0.970383 0.991311 0.995662 1.029667 1.037421 1.051369 1.079328 1.088099 1.099812 1.101347 1.125025 1.144969 1.153476 1.155901 1.186448 1.196000 1.207867 1.211247 1.243740 1.261420 1.282947 1.291142 1.326158 1.342823 1.380839 1.456190 1.493962 1.566537 22.480598 22.566754 22.605560 22.618452 22.637610 22.656180 22.670651 22.691557 22.705335 22.719212 31.592098 22.049549 15.961322 15.962961 15.956997 15.957554 15.956469 15.957166 15.955464 15.956155 15.955685 15.956537 1.623787 1.368062 1.429254 1.435526 1.296651 1.358796 1.414895 1.398428 1.387092 1.420160 1.249767 1.038934 1.084380 0.992403 1.030732 0.987813 1.046065 1.031020 1.014021 1.130711 1.034462 1.219401 1.102290 1.083977 1.093812 1.106324 1.310636 1.241253 1.274932 1.177067 1.430090 1.430184 1.747526 1.100617 1.215198 1.242498 0.993702 1.222351 1.054334 1.229200 1.214758 1.035499 1.082026 1.128702 1.283923 1.107510 1.117268 0.992544 1.109756 0.978068 1.204393 1.129945 1.011425 1.161249 1.179550 1.204555 1.292683 1.315237 1.301771 1.540319 1.449576 1.189662 1.304443 1.600509 1.728538 1.235596 1.422743 1.212321 1.426774 1.551201 1.544277 2.010789 1.413522 2.252584 1.639251 1.507994 2.041400 1.782862 2.183265 2.661779 2.070367 2.533171 1.733700 2.585872 1.770118 2.161572 2.576250 1.981792 1.782452 1.829523 2.079455 1.706279 1.934085 1.751929 2.086285 2.305618 2.517311 2.684586 2.951918 2.964532 2.998429 3.027419 3.114961 2.947254 2.754084 2.983510 2.822530 2.678702 2.680064 2.614540 2.738124 2.726140 2.716286 2.696922 2.761073 2.657038 2.764099 2.783954 2.713516 2.692214 2.807026 2.669800 2.724030 2.689945 2.716157 2.919769 2.838244 2.830371 3.274884 4.258819 57.415335 57.410721 57.411796 57.389282 57.395113 57.393034 57.384894 57.402772 57.379125 57.391174 80.069386 4.452326153225D+02 PT948.800S 2017-04-14T11:51:38.000+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 N C 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 -0.172016 0.368336 0.368147 -0.428244 -0.428182 -0.487899 -0.768559 -0.768454 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-0.03542 0.00703 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 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 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 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 1.15936 0.83093 0.81678 0.80253 0.88536 0.88880 1.23668 0.07278 0.05038 0.43897 1.17448 0.81399 0.73530 0.47094 0.79458 0.86175 0.85689 -0.04633 -0.02434 -0.00638 1.17448 0.81399 0.73530 0.47094 0.79459 0.86174 0.85689 -0.04634 -0.02434 -0.00638 1.17431 0.81414 0.72386 0.64022 0.88815 0.85850 0.90950 0.14876 0.07442 0.17660 1.17431 0.81414 0.72386 0.64022 0.88815 0.85850 0.90950 0.14875 0.07444 0.17660 1.17427 0.81421 0.72078 0.63744 0.86033 0.89714 0.90660 0.05891 0.19912 0.20034 1.17426 0.81426 0.72324 0.70648 0.91204 0.91686 0.87482 0.22123 0.25034 0.15330 1.17427 0.81422 0.72486 0.71745 0.88857 0.90939 0.90433 0.20512 0.21630 0.22540 1.17427 0.81422 0.72486 0.71745 0.88857 0.90939 0.90433 0.20510 0.21632 0.22541 1.17426 0.81426 0.72324 0.70648 0.91204 0.91686 0.87482 0.22123 0.25034 0.15330 1.17424 0.81429 0.72866 0.72143 0.95452 0.80266 0.93037 0.24501 0.10075 0.22456 0.51495 0.29630 0.51309 0.28509 0.51309 0.28509 0.51495 0.29630 0.51473 0.27167 0.51555 0.28505 0.51498 0.27049 0.51094 0.27486 0.51207 0.26798 0.51153 0.27445 0.50930 0.25536 0.51338 0.27524 0.51338 0.27524 0.50930 0.25536 0.51153 0.27444 0.51094 0.27486 0.51498 0.27049 0.51207 0.26798 0.51615 0.24269 0.51212 0.30278 0.51615 0.24269 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 N C 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 -0.182558 0.369115 0.369122 -0.408451 -0.408459 -0.469150 -0.746834 -0.779916 -0.779923 -0.746838 -0.696506 0.188751 0.201817 0.201820 0.188752 0.213595 0.199397 0.214527 0.214206 0.219943 0.214021 0.235338 0.211378 0.211378 0.235340 0.214026 0.214207 0.214528 0.219946 0.241158 0.185109 0.241160 0.00000 -1.17725407e-06 -2.73507105e-02 1.66404619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0695 0.4230 0.4286 -70.6107 -69.8806 -73.5216 0.0000 -0.0001 0.3305 0.7269 1.4571 -2.1840 0.0000 -0.0001 0.3305 0.0012 -0.6414 -9.5993 -0.0005 -3.8804 -1.8355 0.0004 -3.1669 -2.5339 -0.0001 -1192.7357 -792.0909 -457.5678 -0.0172 0.0052 -0.0164 8.6439 0.0052 6.5749 -330.2373 -287.3103 -207.8631 0.9964 0.0012 -0.0063 0 -447.7641925 2.911E-9 4.004E-5 0.5404413,1.0832903,-1.6237316,-0.000002,-0.0000591,0.245722 C01 [X(C10H21N1)] -0.0000012 -0.0273507 0.1664046 @ -0.000001377 -0.000001020 -0.000126113 0.000183747 -0.000088865 0.000083187 -0.000182549 -0.000088995 0.000084088 -0.000018088 0.000047486 0.000001766 0.000019230 0.000046657 0.000001855 0.000000005 0.000001479 0.000025017 -0.000029711 0.000006476 -0.000015802 -0.000019864 0.000026706 -0.000017113 0.000021484 0.000029273 -0.000017698 0.000030565 0.000006732 -0.000016037 -0.000001795 0.000130738 0.000020098 0.000011163 -0.000000157 0.000007139 -0.000018613 -0.000016337 0.000025207 0.000018681 -0.000016252 0.000025096 -0.000010973 -0.000000012 0.000007187 0.000000085 0.000003359 -0.000004774 0.000000007 0.000017658 -0.000016798 -0.000016360 0.000014119 0.000014714 0.000012389 -0.000000481 -0.000011105 -0.000003320 -0.000023595 0.000005381 -0.000000264 -0.000008186 0.000008796 -0.000011654 0.000001832 0.000003685 -0.000016504 -0.000029501 -0.000021353 0.000018078 -0.000027607 -0.000021371 0.000011311 0.000001242 0.000003546 0.000000420 -0.000007975 0.000008951 -0.000012490 -0.000000487 -0.000011360 0.000016318 0.000014201 0.000014856 0.000003359 -0.000023316 0.000005421 0.000005935 -0.000001159 -0.000014451 -0.000000342 -0.000012620 -0.000037097 -0.000008873 -0.000001394 -0.000014916 134.1137 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,2,3,1/E:(1,2,3,4)(7,8)(9,10)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s2;s3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000006603 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,2,3,1/E:(1,2,3,4)(7,8)(9,10)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s2;s3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5687.inp" -scrdir="/scratch/" chk=000006603-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006603 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 14 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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| 0.000161 0.000052 0.008915 0.003144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.883410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.3818688451 152 348 152 44 44 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 0 134.1137 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,2,3,1/E:(1,2,3,4)(7,8)(9,10)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s2;s3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.512257 0.000000 1.512263 2.612892 0.000000 2.502076 1.556571 2.993749 0.000000 2.502078 2.993744 1.556572 2.502822 0.000000 2.935767 2.587848 2.587853 1.537911 1.537910 0.000000 2.588384 1.565320 3.361286 2.555627 3.873821 3.224867 0.000000 2.494420 1.556588 3.902337 2.493940 4.299485 3.893535 2.520920 0.000000 2.494442 3.902346 1.556587 4.299485 2.493924 3.893525 4.790689 4.900817 0.000000 2.588388 3.361287 1.565319 3.873828 2.555625 3.224871 3.386295 4.790678 2.520920 0.000000 1.477760 2.504683 2.504712 3.847656 3.847674 4.370241 3.117633 2.941656 2.941733 3.117663 0.000000 3.449655 2.174149 4.010464 1.107536 3.479237 2.191288 2.671902 2.768017 5.381742 4.675205 4.662859 0.000000 2.801585 2.173353 3.366354 1.108776 2.749518 2.165121 3.490419 2.590123 4.370864 4.555007 4.122241 1.785568 0.000000 2.801590 3.366354 2.173354 2.749520 1.108775 2.165120 4.555005 4.370871 2.590103 3.490416 4.122261 3.765892 2.529333 0.000000 3.449657 4.010457 2.174148 3.479237 1.107536 2.191286 4.675195 5.381741 2.767995 2.671896 4.662884 4.346476 3.765891 1.785567 0.000000 3.947993 3.539830 3.539834 2.181687 2.181686 1.107235 4.191287 4.663955 4.663940 4.191290 5.411089 2.534104 2.486529 2.486527 2.534103 0.000000 3.340700 2.891148 2.891153 2.190560 2.190559 1.107857 2.954047 4.327935 4.327929 2.954053 4.618898 2.525868 3.093162 3.093161 2.525865 1.772663 0.000000 2.983072 2.233221 3.244697 2.766312 3.599975 2.889914 1.102823 3.497904 4.756870 2.897766 3.673537 2.886761 3.833203 4.478505 4.189303 3.829568 2.276153 0.000000 3.517991 2.203098 4.380529 2.867786 4.685688 3.756005 1.106348 2.647559 5.822156 4.450013 4.032589 2.544986 3.760389 5.293153 5.506672 4.551613 3.475444 1.783782 0.000000 2.792916 2.216280 3.648768 3.522435 4.522744 4.151688 1.105349 2.870701 4.898914 3.479978 2.760101 3.735189 4.352124 5.203259 5.284642 5.181121 3.859243 1.786504 1.784320 0.000000 3.436668 2.188481 4.717136 2.597570 4.844966 4.114550 2.846352 1.105730 5.828788 5.543671 4.018041 2.424724 2.685188 4.910574 5.909883 4.708770 4.513585 3.774930 2.542225 3.389252 0.000000 2.619551 2.194824 3.995354 2.836252 4.326709 4.175244 3.485529 1.104607 4.703748 5.156893 3.064393 3.309114 2.494640 4.124612 5.430530 4.848658 4.831525 4.374203 3.721581 3.805029 1.793760 0.000000 2.924679 2.231911 4.404314 3.477865 5.089676 4.780929 2.695534 1.104949 5.316124 5.094084 2.817046 3.696335 3.679074 5.243199 6.135507 5.638924 5.066359 3.778299 2.789932 2.620866 1.778653 1.796958 0.000000 2.924770 4.404389 2.231916 5.089721 3.477844 4.780928 5.094145 5.316210 1.104949 2.695497 2.817230 6.135555 5.243247 3.679065 3.696270 5.638911 5.066348 5.096661 6.168926 4.960930 6.327562 5.173554 5.517594 0.000000 2.619529 3.995338 2.194823 4.326722 2.836295 4.175276 5.156872 4.703708 1.104608 3.485520 3.064375 5.430542 4.124625 2.494698 3.309169 4.848701 4.831551 5.308390 6.103512 5.309778 5.632446 4.265594 5.173402 1.796958 0.000000 3.436670 4.717114 2.188479 4.844908 2.597497 4.114486 5.543677 5.828751 1.105730 2.846408 4.018128 5.909828 4.910490 2.685072 2.424655 4.708684 4.513551 5.331214 6.567226 5.742489 6.682949 5.632423 6.327461 1.778650 1.793760 0.000000 3.518001 4.380521 2.203098 4.685674 2.867765 3.755979 4.450001 5.822143 2.647570 1.106347 4.032647 5.506658 5.293137 3.760372 2.544954 4.551583 3.475417 3.849153 5.486396 4.563446 6.567222 6.103531 6.168863 2.789874 3.721602 2.542311 0.000000 2.983053 3.244672 2.233220 3.599975 2.766327 2.889930 2.897729 4.756836 3.497906 1.102824 3.673521 4.189305 4.478504 3.833215 2.886785 3.829590 2.276174 2.120525 3.849138 3.163834 5.331179 5.308378 5.096595 3.778267 4.374201 3.774982 1.783783 0.000000 2.792937 3.648800 2.216279 4.522776 3.522437 4.151710 3.480022 4.898927 2.870689 1.105350 2.760146 5.284683 5.203281 4.352121 3.735179 5.181140 3.859272 3.163923 4.563493 3.215491 5.742491 5.309835 4.960887 2.620827 3.804981 3.389311 1.784320 1.786505 0.000000 2.123271 2.690511 3.443624 4.099399 4.607621 4.945793 3.369551 2.492638 3.857238 4.164250 1.101722 4.786026 4.236323 4.734810 5.530894 5.935654 5.273371 4.175572 4.057494 2.967608 3.569473 2.528934 2.107749 3.768128 3.733210 4.955522 5.115040 4.602642 3.806818 0.000000 2.197395 2.927396 2.927479 4.355664 4.355716 4.759456 2.950521 3.508131 3.508291 2.950628 1.117810 5.045297 4.853929 4.853979 5.045375 5.855395 4.749168 3.392255 3.891247 2.274324 4.490593 3.901042 3.180080 3.180350 3.901089 4.490799 3.891400 3.392274 2.274477 1.789343 0.000000 2.123273 3.443611 2.690510 4.607627 4.099418 4.945796 4.164200 3.857209 2.492707 3.369506 1.101718 5.530892 4.734835 4.236369 4.786040 5.935667 5.273354 4.602623 5.114977 3.806732 4.955494 3.733297 3.767969 2.107915 2.528937 3.569561 4.057488 4.175497 2.967533 1.768023 1.789342 0.000000 C10H21N 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 0 134.1137 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,2,3,1/E:(1,2,3,4)(7,8)(9,10)/rA:32NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s2;s3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4066226 1.0273384 0.8174641 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= 5788 LenP2D= 20224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.84D-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 -447.433620581516 -447.533659981887 -0.100039400372 -447.759767014389 -0.226107032502 -447.760520977692 -0.000753963302 -447.764217459546 -0.003696481855 -447.764278389032 -0.000060929486 -447.764285203355 -0.000006814323 -447.764174807477 0.000110395878 -447.764175565155 -0.000000757678 -447.764175545656 0.000000019500 -447.764175613018 -0.000000067363 -447.764175615882 -0.000000002864 -447.764175616121 -0.000000000239 -447.764175616122 -0.000000000001 -447.764175616130 -0.000000000008 -447.764175616 15 4.452326236424e+02 -2.477230762107e+03 8.648520940038e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492032. IVT= 90314 IEndB= 90314 NGot= 2818572288 MDV= 2750870969 LenX= 2750870969 LenY= 2750847424 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69410937. 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= 4.80D-15 1.01D-09 XBig12= 1.03D+02 2.26D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.80D-15 1.01D-09 XBig12= 6.03D+00 4.60D-01. 96 vectors produced by pass 2 Test12= 4.80D-15 1.01D-09 XBig12= 6.48D-03 9.29D-03. 96 vectors produced by pass 3 Test12= 4.80D-15 1.01D-09 XBig12= 1.10D-06 1.36D-04. 38 vectors produced by pass 4 Test12= 4.80D-15 1.01D-09 XBig12= 5.08D-11 7.54D-07. 3 vectors produced by pass 5 Test12= 4.80D-15 1.01D-09 XBig12= 3.05D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.337 0.000 112.532 0.000 0.023 101.710 185.704 0.000 178.389 0.000 0.417 170.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1083.500S 2017-04-14T11:54:09.000+02:00 -13.97108 -9.92804 -9.92803 -9.89566 -9.88278 -9.87996 -9.87995 -9.87211 -9.87211 -9.87166 -9.87165 -0.82176 -0.71863 -0.71258 -0.65298 -0.61113 -0.60283 -0.59519 -0.59517 -0.52251 -0.50597 -0.44613 -0.41774 -0.41448 -0.39876 -0.38047 -0.38026 -0.36125 -0.36057 -0.34761 -0.33605 -0.33547 -0.33317 -0.31722 -0.31516 -0.31174 -0.30214 -0.29760 -0.28716 -0.27300 -0.26739 -0.25779 -0.24847 -0.14413 0.07470 0.08830 0.09701 0.09946 0.10673 0.11814 0.12109 0.12988 0.13008 0.13508 0.13948 0.14526 0.14806 0.15818 0.16897 0.17050 0.17170 0.17922 0.18155 0.18453 0.18976 0.19928 0.21113 0.21408 0.21645 0.22739 0.22931 0.23622 0.24195 0.25616 0.26900 0.28833 0.29041 0.30715 0.31045 0.32642 0.32893 0.33783 0.34653 0.34984 0.36853 0.37190 0.38295 0.39315 0.40128 0.40214 0.41806 0.42481 0.44568 0.44760 0.46173 0.46357 0.48666 0.48972 0.53474 0.54629 0.55654 0.57265 0.60587 0.62757 0.64072 0.72985 0.74602 0.79890 0.86235 0.89708 0.90713 0.94328 0.95553 0.97037 0.99131 0.99568 1.02966 1.03743 1.05136 1.07933 1.08810 1.09981 1.10135 1.12502 1.14497 1.15348 1.15590 1.18645 1.19599 1.20787 1.21124 1.24374 1.26142 1.28295 1.29114 1.32616 1.34282 1.38083 1.45619 1.49396 1.56655 22.48060 22.56675 22.60556 22.61845 22.63761 22.65618 22.67065 22.69155 22.70533 22.71921 31.59210 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 N C 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 -0.182445 0.369097 0.369103 -0.408564 -0.408572 -0.468957 -0.746856 -0.779920 -0.779928 -0.746860 -0.696612 0.188784 0.201830 0.201833 0.188785 0.213580 0.199365 0.214536 0.214221 0.219955 0.214018 0.235330 0.211375 0.211374 0.235332 0.214024 0.214222 0.214537 0.219958 0.241172 0.185108 0.241174 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.182445 0.369097 0.369103 -0.017950 -0.017954 -0.056011 -0.098144 -0.119197 -0.119197 -0.098143 -0.029158 0.00000 6.72648001e-06 3.44894037e-02 1.65016819e-01 1.23336910e+02 -5.62806033e-05 1.12531806e+02 -2.92250676e-05 2.28706606e-02 1.01710160e+02 -25.2425 -20.0241 -14.6641 -0.0003 -0.0002 0.0003 88.2195 116.4813 168.9022 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 88.2195 116.4299 168.7751 173.2847 222.1934 238.1197 269.5743 275.8310 288.8298 292.9560 309.5458 326.9718 333.7668 399.8191 399.9738 423.4090 437.6901 457.9948 491.1862 509.3565 561.1237 610.6362 742.1394 769.4218 843.1033 862.9471 897.0739 905.6279 909.2344 942.4911 943.0064 975.4398 981.2199 988.2638 1024.3701 1075.8036 1082.0268 1108.5995 1113.7539 1120.7401 1170.7499 1175.1625 1200.6570 1208.1840 1232.6516 1261.1698 1263.8064 1293.2496 1341.4634 1344.7875 1344.8210 1360.0171 1365.0861 1378.5946 1382.3717 1434.3296 1446.0106 1452.9626 1459.5202 1461.1437 1465.8368 1466.5524 1474.8045 1477.2077 1485.8082 1488.8691 1495.1104 1498.2768 1501.6834 2868.8127 2970.3993 2971.4745 2976.4211 2977.0104 2979.0151 2980.4444 2984.0846 3025.4427 3030.1880 3042.7232 3048.1681 3064.4380 3066.6365 3069.6861 3072.4587 3082.6636 3086.5136 3086.5363 3092.8157 3100.1387 2.5758 1.9955 1.0721 1.1341 1.4974 1.5612 1.1593 2.1200 1.2566 2.3411 2.1696 2.6182 1.9924 2.3931 1.8350 2.0001 3.0355 2.5989 2.6495 2.9180 2.1598 3.0949 2.9426 2.2551 1.5452 2.1791 1.9183 1.5178 1.6698 1.7915 1.7781 1.4944 1.5566 1.2785 1.6579 1.4283 1.5249 1.3773 3.9274 1.9832 1.8086 2.4182 3.5971 1.9179 2.0335 2.1006 3.0978 1.2827 1.4159 1.6203 1.4995 1.2050 1.2034 1.2055 1.2143 1.1347 1.0813 1.0753 1.0504 1.0602 1.0620 1.0700 1.0568 1.0767 1.0513 1.0583 1.0582 1.0474 1.0553 1.0596 1.0578 1.0577 1.0351 1.0363 1.0545 1.0372 1.0455 1.0973 1.1021 1.1030 1.0700 1.0993 1.0982 1.0989 1.0973 1.1000 1.1003 1.1000 1.0972 1.0982 0.0118 0.0159 0.0180 0.0201 0.0436 0.0522 0.0496 0.0950 0.0618 0.1184 0.1225 0.1649 0.1308 0.2254 0.1730 0.2113 0.3426 0.3212 0.3766 0.4460 0.4007 0.6799 0.9549 0.7866 0.6471 0.9561 0.9096 0.7335 0.8133 0.9376 0.9316 0.8378 0.8830 0.7357 1.0250 0.9739 1.0519 0.9973 2.8703 1.4677 1.4606 1.9676 3.0552 1.6495 1.8204 1.9685 2.9152 1.2640 1.5012 1.7265 1.5978 1.3132 1.3212 1.3499 1.3672 1.3754 1.3321 1.3375 1.3184 1.3336 1.3445 1.3560 1.3543 1.3842 1.3675 1.3821 1.3937 1.3853 1.4021 5.1382 5.4988 5.5023 5.4028 5.4114 5.5135 5.4285 5.4852 5.9176 5.9624 6.0168 5.8575 6.0821 6.0850 6.1007 6.1032 6.1588 6.1759 6.1740 6.1839 6.2187 0.2384 0.0536 0.2320 0.4166 1.4710 2.7584 0.0027 0.4342 0.5478 0.0645 0.0693 0.4759 0.4416 0.3621 1.4048 0.2814 0.2636 0.8344 0.0002 10.5979 1.1233 6.3711 2.3855 1.0337 0.8979 0.8880 2.1042 3.0395 0.9715 6.5324 17.2902 2.2446 12.0252 7.2249 11.3089 12.2653 4.9697 3.0120 10.9464 60.7576 0.1459 17.9966 9.9916 4.1490 7.6996 32.5253 33.5616 4.1298 3.9794 6.9370 0.0596 0.0110 49.2851 37.2639 9.6098 6.9611 4.0485 1.0092 2.8026 2.8055 18.2019 3.1635 0.9385 21.7034 7.6078 3.8539 13.8399 9.6318 6.6968 100.0513 23.9927 17.8492 10.8246 47.1311 38.6419 67.2461 14.3894 44.0054 28.1533 64.8355 43.2589 21.8182 3.2901 45.2706 103.5159 4.0081 48.0316 35.3479 41.7318 30.9176 7 6 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 0.00 0.02 -0.08 0.02 0.00 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.08 0.13 0.02 0.05 -0.05 -0.02 0.13 0.05 -0.02 0.13 -0.13 0.02 0.05 0.00 -0.01 -0.22 0.00 0.00 0.01 -0.06 -0.05 -0.02 0.06 -0.05 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.15 0.00 0.09 -0.09 0.06 0.16 -0.02 0.08 -0.15 0.10 0.33 0.05 0.10 -0.04 -0.02 0.19 -0.14 -0.05 0.10 -0.01 -0.01 0.18 0.01 -0.01 0.18 0.14 -0.05 0.10 0.04 -0.02 0.19 -0.08 -0.15 0.10 -0.06 0.16 -0.02 -0.33 0.05 0.10 0.00 0.04 -0.27 0.00 -0.12 -0.25 0.00 0.04 -0.27 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.03 -0.11 0.01 0.03 0.11 -0.05 0.00 0.00 0.03 0.14 0.00 0.00 -0.07 0.07 0.00 0.07 -0.07 0.03 -0.14 0.00 -0.02 0.00 0.00 -0.04 -0.02 -0.24 0.13 -0.10 -0.12 0.13 0.10 0.12 -0.04 0.02 0.24 -0.03 0.00 0.00 -0.16 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