Gaussian 09 GINC-KIMIK2033 CBGUSER 000161774 EM64L-G09RevD.01 5-Sep-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 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,3,4,8,6,7,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:30NCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s2;s3;s3;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20333.inp" -scrdir="/scratch/" chk=000161774.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000161774 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 14 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 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 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 21 3 4 16 6 17 18 7 19 20 6 7 8 9 10 11 12 13 22 14 23 13 24 14 25 26 27 28 29 30 1.4622 1.4549 1.02 1.5342 1.5349 1.1004 1.5119 1.0975 1.0979 1.5118 1.0977 1.0961 1.4127 1.4128 1.4163 1.4007 1.4008 1.4033 1.4034 1.3916 1.087 1.3915 1.087 1.3937 1.0881 1.3936 1.0882 1.0861 1.0862 1.0952 1.094 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 15 1 1 1 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 6 6 7 3 3 5 4 4 5 5 5 11 6 6 13 7 7 14 8 8 13 8 8 14 9 9 11 10 10 12 1 1 1 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 21 21 3 4 16 4 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 5 9 9 5 10 10 11 12 12 13 22 22 14 23 23 13 24 24 14 25 25 11 26 26 12 27 27 28 29 30 29 30 30 110.7651 109.0019 109.301 109.8697 110.6545 108.9995 110.6971 107.8032 108.7466 111.109 109.3222 110.7816 109.6872 108.1975 107.6716 111.0972 111.0167 110.662 108.3279 107.4653 108.1398 121.5123 119.2448 119.2428 120.3618 119.4723 120.1238 120.3627 119.4698 120.1259 119.4946 119.4908 121.0136 120.3374 120.3914 119.271 120.3343 120.4359 119.2298 120.7201 120.563 118.7153 120.7223 120.5537 118.7226 120.0684 119.9847 119.9466 120.0736 119.9784 119.9476 112.4977 112.2913 108.6749 110.0083 107.0946 105.9154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 21 21 21 2 2 2 21 21 21 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 2 2 17 17 18 18 2 2 19 19 20 20 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 12 12 5 5 11 11 6 6 22 22 7 7 23 23 8 8 24 24 8 8 25 25 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 2 2 2 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 4 16 3 4 16 28 29 30 28 29 30 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 5 9 5 9 5 9 5 10 5 10 5 10 3 9 3 9 4 10 4 10 11 12 11 12 13 22 13 22 14 23 14 23 13 24 13 24 14 25 14 25 11 26 11 26 12 27 12 27 9 26 9 26 10 27 10 27 179.5754 57.0382 -62.5026 -60.1305 177.3323 57.7915 49.2643 -75.4888 167.6778 -70.8513 164.3956 47.5622 -175.9711 62.8287 -55.6693 -53.4591 -174.6593 66.8427 65.3675 -55.8328 -174.3307 175.5161 54.8992 -65.1893 53.4628 -67.1542 172.7573 -64.791 174.5921 54.5035 27.8293 -154.527 148.8152 -33.5411 -93.991 83.6526 -27.8318 154.5115 94.3599 -83.2968 -149.0215 33.3218 -1.3096 -178.9379 178.6122 0.984 1.3194 178.9606 -178.6025 -0.9613 -0.1447 -179.7898 179.7789 0.1339 -178.8628 1.2783 -1.2135 178.9276 178.8661 -1.2581 1.2037 -178.9205 -0.4793 179.9806 179.1602 -0.3799 0.4652 -179.9703 -179.1743 0.3902 0.5874 -179.6333 -179.5521 0.2272 -0.6028 179.6294 179.52 -0.2479 0.2634 -179.516 179.8118 0.0325 -0.2359 179.532 -179.8083 -0.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36945 LenC2= 6813 LenP2D= 23373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.08D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00589 0.00736 0.00965 0.01349 0.01457 0.01574 0.01964 0.02030 0.02047 0.02104 0.02107 0.02132 0.02135 0.02153 0.02162 0.02184 0.02188 0.02223 0.03287 0.03539 0.04454 0.05258 0.05484 0.05744 0.06195 0.06999 0.07578 0.08760 0.09066 0.09371 0.10538 0.12249 0.14701 0.15374 0.15997 0.16000 0.16000 0.16001 0.16016 0.16054 0.16078 0.16350 0.19244 0.20688 0.22069 0.22149 0.23419 0.23631 0.24734 0.24845 0.25848 0.28097 0.28485 0.30044 0.31035 0.33655 0.33866 0.33947 0.33999 0.34128 0.34209 0.34296 0.34583 0.35026 0.35036 0.35161 0.35206 0.35261 0.35329 0.35782 0.37675 0.38545 0.39490 0.40670 0.42454 0.43168 0.44320 0.45289 0.45405 0.45463 0.45940 0.46680 0.48490 RFO step: Lambda=-1.27559180D-07. 1 2 3 0.00143069 0.00000139 0.00000000 0.00000111 0.00000074 0.00000074 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 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 2.79696 2.78998 1.94458 2.91883 2.92435 2.11860 2.87301 2.09439 2.09817 2.87556 2.09705 2.08893 2.72690 2.72654 2.73822 2.64483 2.64571 2.70978 2.70932 2.70093 2.07284 2.70049 2.07285 2.63756 2.07220 2.63781 2.07218 2.07055 2.07059 2.11239 2.08754 2.08688 2.02106 1.93272 1.94392 1.90413 1.93893 1.95059 1.89476 1.89088 1.88316 1.96013 1.92685 1.87048 1.91662 1.92425 1.86255 1.95658 1.86477 1.93706 1.92797 1.91227 1.86249 2.11295 2.08416 2.08606 2.08282 2.11627 2.08405 2.08584 2.11567 2.08164 2.08140 2.08096 2.12082 2.11589 2.08480 2.08249 2.11718 2.08336 2.08265 2.10173 2.07593 2.10552 2.10138 2.07634 2.10546 2.09905 2.08541 2.09872 2.09904 2.08533 2.09880 1.98930 1.92699 1.90808 1.87744 1.88823 1.86966 -2.95526 1.23974 -0.86464 -0.72090 -2.80908 1.36973 0.90098 -1.21431 3.01627 -1.32783 2.84006 0.78745 -3.08595 1.05186 -0.97021 -0.97063 -3.11601 1.14511 1.07010 -1.07528 -3.09735 3.06043 0.94602 -1.07807 0.96666 -1.14775 3.11135 -1.07901 3.08977 1.06568 0.51554 -2.63645 2.66667 -0.48532 -1.56907 1.56213 -0.51034 2.64085 1.56724 -1.56475 -2.66898 0.48221 -0.02319 3.12860 3.12301 -0.00838 0.02149 -3.12951 -3.12472 0.00747 -0.00258 3.14109 -3.13963 0.00404 -3.11663 0.02291 0.01456 -3.12908 3.11694 -0.02247 -0.01508 3.12869 0.00764 -3.13732 -3.13609 0.00214 -0.00825 3.13698 3.13547 -0.00248 -0.00961 3.13610 3.13402 -0.00345 0.01102 -3.13446 -3.13275 0.00495 -0.00175 3.13569 -3.13992 -0.00248 0.00096 -3.13671 3.13885 0.00118 -0.00002 -0.00006 0.00000 -0.00007 -0.00005 0.00004 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00008 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00006 0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00004 0.00003 -0.00017 -0.00024 0.00010 0.00023 0.00003 -0.00006 0.00006 0.00006 0.00000 -0.00012 0.00000 0.00021 0.00001 -0.00005 -0.00008 -0.00003 -0.00012 0.00003 -0.00008 0.00002 -0.00002 0.00001 -0.00006 0.00001 0.00004 0.00004 0.00008 0.00005 0.00006 0.00031 -0.00007 0.00012 -0.00021 0.00004 0.00005 0.00053 -0.00016 -0.00024 0.00010 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0.00036 -0.00007 -0.00001 -0.00012 -0.00006 -0.00012 -0.00012 -0.00026 -0.00026 0.00023 0.00017 0.00027 0.00022 -0.00007 -0.00008 0.00006 0.00005 -0.00021 -0.00017 -0.00006 -0.00013 -0.00002 0.00006 0.00000 0.00002 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00012 0.00004 0.00002 -0.00003 0.00003 0.00004 -0.00002 0.00011 -0.00002 0.00008 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00010 0.00003 0.00001 0.00017 -0.00028 -0.00009 0.00011 -0.00003 0.00019 0.00011 0.00006 -0.00013 0.00007 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00005 0.00007 -0.00010 0.00002 0.00001 -0.00003 0.00006 -0.00005 -0.00001 -0.00017 0.00016 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00008 0.00009 0.00000 -0.00010 0.00010 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00028 -0.00016 -0.00009 -0.00004 0.00002 -0.00008 0.00020 0.00004 0.00019 0.00047 0.00031 -0.00034 -0.00042 -0.00053 -0.00054 -0.00063 -0.00073 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-0.00006 -0.00034 -0.00024 -0.00032 -0.00018 -0.00047 -0.00033 0.00045 0.00036 0.00038 0.00029 0.00029 0.00015 0.00021 0.00006 2.79694 2.78978 1.94455 2.91853 2.92408 2.11877 2.87323 2.09444 2.09816 2.87562 2.09709 2.08893 2.72678 2.72658 2.73855 2.64489 2.64568 2.70967 2.70931 2.70084 2.07285 2.70052 2.07286 2.63761 2.07224 2.63778 2.07223 2.07057 2.07061 2.11246 2.08762 2.08683 2.02140 1.93266 1.94421 1.90364 1.93888 1.95074 1.89525 1.89091 1.88303 1.96029 1.92665 1.87074 1.91640 1.92425 1.86255 1.95646 1.86506 1.93693 1.92782 1.91234 1.86255 2.11306 2.08413 2.08598 2.08299 2.11602 2.08413 2.08567 2.11571 2.08176 2.08130 2.08086 2.12103 2.11584 2.08473 2.08261 2.11712 2.08330 2.08276 2.10181 2.07588 2.10549 2.10149 2.07628 2.10541 2.09907 2.08554 2.09857 2.09906 2.08546 2.09865 1.98943 1.92710 1.90786 1.87729 1.88820 1.86982 -2.95599 1.23874 -0.86555 -0.72098 -2.80944 1.36947 0.90032 -1.21495 3.01550 -1.32897 2.83894 0.78621 -3.08470 1.05342 -0.96869 -0.96944 -3.11451 1.14657 1.07143 -1.07364 -3.09575 3.06026 0.94593 -1.07833 0.96682 -1.14752 3.11140 -1.07909 3.08975 1.06549 0.51363 -2.63847 2.66446 -0.48764 -1.57141 1.55968 -0.51110 2.64026 1.56666 -1.56516 -2.66954 0.48183 -0.02212 3.12979 3.12365 -0.00763 0.02182 -3.12935 -3.12395 0.00807 -0.00304 3.14091 -3.14053 0.00342 -3.11696 0.02276 0.01411 -3.12935 3.11664 -0.02263 -0.01521 3.12871 0.00750 -3.13739 -3.13650 0.00179 -0.00808 3.13724 3.13593 -0.00194 -0.00977 3.13603 3.13369 -0.00369 0.01070 -3.13464 -3.13322 0.00462 -0.00130 3.13604 -3.13954 -0.00219 0.00125 -3.13657 3.13906 0.00124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000017 0.007638 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.494453e-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 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 21 3 4 16 6 17 18 7 19 20 6 7 8 9 10 11 12 13 22 14 23 13 24 14 25 26 27 28 29 30 1.4801 1.4764 1.029 1.5446 1.5475 1.1211 1.5203 1.1083 1.1103 1.5217 1.1097 1.1054 1.443 1.4428 1.449 1.3996 1.4 1.434 1.4337 1.4293 1.0969 1.429 1.0969 1.3957 1.0966 1.3959 1.0966 1.0957 1.0957 1.1178 1.1047 1.1043 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 15 1 1 1 3 3 4 2 2 2 6 6 17 2 2 2 7 7 19 6 6 7 3 3 5 4 4 5 5 5 11 6 6 13 7 7 14 8 8 13 8 8 14 9 9 11 10 10 12 1 1 1 28 28 29 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 21 21 3 4 16 4 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 8 8 5 9 9 5 10 10 11 12 12 13 22 22 14 23 23 13 24 24 14 25 25 11 26 26 12 27 27 28 29 30 29 30 30 115.7981 110.7366 111.3786 109.0985 111.0927 111.7603 108.5616 108.3393 107.8971 112.3073 110.4002 107.1708 109.814 110.2515 106.716 112.1038 106.8433 110.9855 110.4645 109.5651 106.7126 121.0633 119.4135 119.5227 119.3367 121.2534 119.4072 119.5096 121.2187 119.2694 119.2556 119.2303 121.514 121.2314 119.4504 119.3181 121.3055 119.3675 119.3269 120.4203 118.9422 120.6371 120.4001 118.9656 120.634 120.2667 119.4852 120.2477 120.2664 119.4808 120.2524 113.9784 110.4085 109.3247 107.5694 108.1876 107.1236 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 21 21 21 2 2 2 21 21 21 1 1 1 4 4 4 16 16 16 1 1 1 3 3 3 16 16 16 2 2 17 17 18 18 2 2 19 19 20 20 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 12 12 5 5 11 11 6 6 22 22 7 7 23 23 8 8 24 24 8 8 25 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 2 2 2 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 4 16 3 4 16 28 29 30 28 29 30 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 5 9 5 9 5 9 5 10 5 10 5 10 3 9 3 9 4 10 4 10 11 12 11 12 13 22 13 22 14 23 14 23 13 24 13 24 14 25 14 25 11 26 11 26 12 27 12 27 9 26 9 26 10 27 10 -169.3241 71.0317 -49.5401 -41.3043 -160.9485 78.4797 51.6226 -69.5746 172.8195 -76.0793 162.7235 45.1177 -176.8116 60.267 -55.5887 -55.613 -178.5344 65.6099 61.3121 -61.6093 -177.465 175.3495 54.2028 -61.769 55.3856 -65.7611 178.267 -61.8227 177.0307 61.0588 29.5381 -151.0574 152.7889 -27.8066 -89.9011 89.5034 -29.2402 151.3097 89.7964 -89.6537 -152.9211 27.6288 -1.3288 179.2557 178.9355 -0.48 1.2315 -179.3075 -179.0331 0.4279 -0.1478 179.9714 -179.8876 0.2316 -178.5698 1.3128 0.8342 -179.2831 178.5877 -1.2876 -0.8638 179.2609 0.4376 -179.7554 -179.6845 0.1226 -0.4729 179.7357 179.6491 -0.1423 -0.5509 179.6852 179.5664 -0.1976 0.6313 -179.5916 -179.4933 0.2838 -0.1004 179.6617 -179.9042 -0.142 0.0549 -179.7205 179.8428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,3,4,8,6,7,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:30NCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s2;s3;s3;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462183 0.000000 2.452884 1.534197 0.000000 2.465200 1.534909 2.524727 0.000000 4.275615 2.858072 2.537865 2.537801 0.000000 3.792590 2.512015 1.511869 2.917177 1.412735 0.000000 3.800285 2.512345 2.917201 1.511769 1.412750 2.465374 0.000000 5.685221 4.252555 3.831777 3.831682 1.416311 2.440652 2.440639 0.000000 4.938325 3.777391 2.516230 4.317479 2.438013 1.400678 3.739266 2.807807 0.000000 4.950029 3.777825 4.317604 2.516189 2.438130 3.739368 1.400769 2.807862 4.875718 0.000000 6.487953 5.086533 4.308913 4.973245 2.435587 2.797401 3.721252 1.403259 2.412987 4.211060 0.000000 6.492396 5.086679 4.973395 4.308765 2.435671 3.721368 2.797356 1.403411 4.211156 2.412870 2.442965 0.000000 6.178616 4.899224 3.800495 5.168935 2.812771 2.422293 4.225367 2.430993 1.391605 5.063786 1.393713 3.717555 0.000000 6.187856 4.899453 5.168999 3.800365 2.812813 4.225396 2.422279 2.431026 5.063741 1.391542 3.717408 1.393567 4.861894 0.000000 1.454911 2.400665 3.755721 2.852164 5.086382 4.911078 4.276372 6.446428 6.152651 5.130520 7.419763 7.019545 7.296369 6.460286 0.000000 2.096809 1.100435 2.144085 2.156984 3.034116 2.772745 2.782339 4.286391 3.910305 3.923628 5.077344 5.082481 4.927384 4.937773 2.661642 0.000000 2.719497 2.161618 1.097522 3.471079 3.383285 2.146693 3.898310 4.551792 2.657627 5.291859 4.790383 5.782730 4.024293 6.088959 4.066701 2.437508 0.000000 2.685600 2.180497 1.097947 2.835216 3.057728 2.127914 3.346736 4.300703 2.960580 4.686465 4.753027 5.404062 4.216296 5.562158 4.048604 3.066033 1.772466 0.000000 2.698976 2.183900 2.841253 1.097701 3.061887 3.352621 2.129331 4.304285 4.692509 2.959542 5.408582 4.754822 5.567741 4.216223 3.158699 3.077426 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2.502195 0.000000 6.254270 4.966831 3.865270 5.224734 2.849466 2.464960 4.292146 2.455828 1.429269 5.112957 1.395734 3.773226 0.000000 6.280745 4.968753 5.220597 3.866970 2.848306 4.291156 2.466056 2.455482 5.113177 1.429037 3.773230 1.395868 4.911281 0.000000 1.476396 2.504474 3.823169 3.127891 5.297854 5.040706 4.535920 6.690702 6.237687 5.430856 7.636050 7.315324 7.444845 6.782805 0.000000 2.162840 1.121116 2.175392 2.172088 3.044627 2.792219 2.789207 4.315540 3.914538 3.911970 5.120860 5.120428 4.959813 4.958347 2.738148 0.000000 2.725286 2.192599 1.108304 3.485887 3.431947 2.163806 3.950470 4.631598 2.680939 5.341776 4.874048 5.885895 4.093107 6.174074 4.056860 2.524957 0.000000 2.637852 2.151992 1.110302 2.754128 3.079558 2.170891 3.324983 4.371171 3.068563 4.670288 4.864945 5.476023 4.348909 5.595926 4.082280 3.076444 1.780167 0.000000 2.662208 2.149740 2.751019 1.109710 3.084568 3.329343 2.174336 4.377664 4.674703 3.073163 5.482750 4.871573 5.602025 4.354281 3.428464 3.070726 3.761626 2.527294 0.000000 2.784698 2.200444 3.487087 1.105416 3.429846 3.952069 2.159638 4.628913 5.342829 2.675823 5.883934 4.870192 6.173664 4.088021 2.853921 2.524338 4.354047 3.766397 1.777335 0.000000 1.029025 2.080404 2.543170 3.376971 4.809770 4.016096 4.589998 6.223404 4.943516 5.840257 6.846593 7.197923 6.312990 7.037959 2.084768 2.591896 2.375361 2.720171 3.511495 3.776153 0.000000 5.088810 4.159887 2.749473 4.969327 3.450035 2.161399 4.669551 3.938969 1.096897 5.887580 3.435376 5.372557 2.186625 6.186249 6.415531 4.296651 2.465795 3.180160 5.231780 5.980431 4.837217 0.000000 5.133365 4.162334 4.965269 2.748578 3.448430 4.668900 2.160926 3.938427 5.887425 1.096907 5.372247 3.435387 6.185970 2.186521 5.298273 4.292775 5.978072 5.228324 3.182727 2.459252 6.068757 6.818354 0.000000 7.659642 6.232099 5.475167 6.022401 3.476894 3.955025 4.681130 2.186446 3.449443 4.911250 1.096562 2.726700 2.170349 4.116359 8.675157 6.134278 5.951455 5.938846 6.453844 6.798827 7.937850 4.346274 5.989384 0.000000 7.670870 6.233154 6.018794 5.478157 3.476629 4.679973 3.956642 2.186474 4.911745 3.449297 2.727010 1.096552 4.116560 2.170428 8.395585 6.134074 6.801482 6.446793 5.945739 5.947384 8.241546 5.989826 4.346240 2.491133 0.000000 7.149437 5.928026 4.731661 6.288195 3.945021 3.447276 5.387758 3.451756 2.187450 6.184812 2.165486 4.664209 1.095687 5.890381 8.372966 5.892573 4.780429 5.172006 6.637197 7.247014 7.100772 2.505673 7.264925 2.506484 4.824248 0.000000 7.181596 5.930333 6.284026 4.732647 3.943875 5.386793 3.448136 3.451506 6.185104 2.187211 4.664369 2.165673 5.890488 1.095707 7.551668 5.891170 7.247320 6.630848 5.176592 4.774741 7.991408 7.265266 2.505533 4.824229 2.506649 6.820352 0.000000 2.184185 2.785423 4.154213 3.521054 5.423092 5.210676 4.721695 6.730719 6.342848 5.547407 7.646533 7.324939 7.481313 6.819911 1.117826 2.545420 4.275475 4.666790 4.103530 3.150235 2.609039 6.539084 5.441536 8.649725 8.368190 8.387446 7.564273 0.000000 2.130147 2.857177 4.280069 2.894213 5.335573 5.349241 4.320202 6.683640 6.656975 4.990630 7.779634 7.115498 7.767926 6.396682 1.104681 3.180190 4.748290 4.437320 3.104670 2.316052 2.981221 6.979056 4.661979 8.779600 8.199637 8.762706 7.057815 1.793141 0.000000 2.116216 3.434733 4.563538 4.122126 6.293795 5.908839 5.575184 7.710341 7.036052 6.485046 8.602888 8.379496 8.313711 7.852620 1.104328 3.726326 4.640966 4.681168 4.242333 3.870256 2.347288 7.085879 6.312770 9.661066 9.463655 9.196912 8.615844 1.799914 1.777144 0.000000 1.0200998 0.4663332 0.3283850 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 7260 NPrTT= 36945 LenC2= 6785 LenP2D= 23204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.170593355264 -596.264568773064 -0.093975417800 -596.413226285392 -0.148657512328 -596.414303437606 -0.001077152214 -596.418627105052 -0.004323667446 -596.419466885455 -0.000839780403 -596.419489127685 -0.000022242230 -596.419491382671 -0.000002254986 -596.419718098376 -0.000226715704 -596.419718559034 -0.000000460658 -596.419718480536 0.000000078497 -596.419718617800 -0.000000137263 -596.419718622143 -0.000000004343 -596.419718622270 -0.000000000127 -596.419718622373 -0.000000000103 -596.419718622361 0.000000000012 -596.419718622 16 5.942012714893e+02 -3.279330137749e+03 1.141717564829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.26942769e-01 -4.24177797e-02 -4.23772547e-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 7 6 6 6 6 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 -0.001157128 0.000818089 0.009045465 0.002755470 -0.004084024 0.014534967 0.005264053 0.005992695 -0.004234375 0.009390510 -0.001108079 -0.007504676 -0.006307824 -0.000562180 -0.001106708 -0.006959551 -0.024740230 0.001786061 -0.011838860 0.018676030 0.004075325 0.010372556 0.001378072 -0.001530244 -0.021110131 0.002537558 0.000859204 -0.019657859 -0.008344520 0.000783453 0.013750903 -0.019666986 -0.001248019 0.007881475 0.022476428 -0.000535998 0.023164139 0.004305817 -0.001828887 0.023555745 0.002243534 -0.001933200 -0.020497777 -0.001465266 0.002986645 0.007375565 0.003881562 -0.012450518 -0.001845127 -0.006537806 -0.000911366 -0.006592847 0.001250669 0.005586727 -0.006238632 -0.003175257 0.006051953 -0.004156397 0.003766761 0.000198908 -0.003477944 -0.010309022 0.000242476 -0.004582254 -0.005106968 0.000044508 -0.005889441 0.003680012 0.000186472 0.005185157 0.003649065 -0.000731769 0.005914177 -0.002081710 -0.000821332 0.004417193 -0.004922676 -0.000502636 0.002883442 0.005908145 -0.000309528 0.002914653 0.008258443 -0.012818907 0.002756835 0.004294108 0.002057330 -0.007270103 -0.001012263 0.000028670 0.024740230 0.008595052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.433393977483 -596.433411243656 -0.000017266173 -596.433411151030 0.000000092626 -596.433411345538 -0.000000194507 -596.433411351517 -0.000000005979 -596.433411355352 -0.000000003835 -596.433411355496 -0.000000000145 -596.433411355545 -0.000000000048 -596.433411355540 0.000000000004 -596.433411356 9 5.932729066406e+02 -3.249877102807e+03 1.127555062418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.979228 -9.927813 -9.911623 -9.910698 -9.910227 -9.910175 -9.908622 -9.902139 -9.901718 -9.899408 -9.899122 -9.898638 -9.898539 -9.897689 -9.892889 -0.823450 -0.792806 -0.743587 -0.730802 -0.674270 -0.669070 -0.662961 -0.607041 -0.594032 -0.554800 -0.548356 -0.531906 -0.490107 -0.456148 -0.448558 -0.441355 -0.429662 -0.415885 -0.402281 -0.376104 -0.369006 -0.368533 -0.361375 -0.356353 -0.351035 -0.347643 -0.340877 -0.324934 -0.320755 -0.303588 -0.299239 -0.280414 -0.277162 -0.274964 -0.237570 -0.217010 -0.183764 -0.167410 -0.062980 -0.037291 -0.002983 0.051701 0.064877 0.098454 0.100061 0.113288 0.113339 0.121782 0.122212 0.125852 0.131401 0.133566 0.145882 0.147039 0.161061 0.167110 0.176253 0.182630 0.188218 0.194528 0.202352 0.205968 0.212394 0.220975 0.225243 0.242789 0.251011 0.254922 0.266957 0.271609 0.278183 0.286170 0.296072 0.300052 0.310319 0.313502 0.324248 0.330088 0.337598 0.348037 0.353189 0.357090 0.363113 0.371055 0.377523 0.380469 0.391028 0.399744 0.400662 0.409068 0.417978 0.424361 0.429566 0.435307 0.440575 0.447391 0.448386 0.479646 0.498026 0.518435 0.527061 0.532863 0.541271 0.560935 0.565229 0.580628 0.599785 0.616578 0.616759 0.620642 0.643175 0.650665 0.694225 0.713748 0.750268 0.785553 0.795573 0.815802 0.840144 0.860688 0.873015 0.893022 0.899646 0.928243 0.961304 0.974305 0.992577 0.999974 1.009838 1.011868 1.046512 1.051708 1.067699 1.086084 1.108186 1.124802 1.150253 1.159642 1.196322 1.213424 1.230832 1.236214 1.251642 1.265171 1.285035 1.355471 1.433820 1.468749 1.483548 1.543309 22.307439 22.495658 22.533478 22.562935 22.603290 22.613320 22.627061 22.665200 22.679321 22.710599 22.714204 22.744925 22.785760 22.808401 31.531334 22.049104 15.959868 15.953963 15.953399 15.953913 15.958468 15.952334 15.955517 15.955529 15.954386 15.954406 15.955689 15.954409 15.954341 15.955575 1.689687 1.500010 1.505036 1.496016 1.542205 1.599022 1.628543 1.510746 1.532838 1.449767 1.444270 1.485044 1.308921 1.350006 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2.983126 2.999136 2.983746 2.922035 2.959570 2.574318 2.736001 2.703115 2.688212 2.764444 2.672269 2.648661 2.642763 2.682757 2.785237 2.953059 2.941831 2.968087 2.849188 2.681014 2.932232 2.855513 2.929920 2.942047 3.635265 57.410797 57.406529 57.404882 57.402450 57.405450 57.405849 57.409116 57.413068 57.381873 57.397427 57.396135 57.400643 57.391819 57.378565 80.071655 5.932729066406D+02 PT1368S Tue Sep 5 09:06:41 2017 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 N C C C C 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 -0.276388 -0.088073 -0.607524 -0.610819 -0.128508 0.378792 0.386091 0.461233 -0.449355 -0.451084 -0.468897 -0.468531 -0.250065 -0.249246 -0.680977 0.220242 0.206158 0.257383 0.255061 0.234828 0.245136 0.240346 0.240226 0.240019 0.240153 0.230163 0.230281 0.196415 0.243027 0.223913 0.00000 -9.91017 -9.90862 -9.90214 -9.90172 -9.89941 -9.89912 -9.89864 -9.89854 -9.89769 -9.89289 -0.82345 -0.79281 -0.74359 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0.225690 0.257779 0.233732 0.233985 0.236841 0.236765 0.224172 0.224205 0.193075 0.229968 0.219464 0.00000 -3.64588328e-01 -1.66368297e-01 -3.44137606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9267 -0.4229 -0.8747 1.3426 -79.1083 -79.3400 -94.8983 1.4828 2.6929 0.7522 5.3406 5.1088 -10.4494 1.4828 2.6929 0.7522 31.4548 -5.4670 4.1160 8.1021 -6.5377 -21.2551 2.7030 -2.2561 0.2233 -1.7268 -2738.8279 -1274.4842 -169.8482 30.5530 28.5947 9.1786 -3.1173 -12.8107 -13.5955 -666.5179 -579.6549 -294.3809 6.3910 -12.2815 -1.4364 0 -596.4334114 4.846E-9 3.623E-5 3.9706195,3.7982857,-7.7689052,1.1024172,2.0021143,0.5592492 C01 [X(C14H15N1)] -0.3645883 -0.1663683 -0.3441376 @ -0.000028892 0.000026307 -0.000017054 0.000084652 0.000016732 0.000058655 -0.000104350 0.000040955 -0.000001848 -0.000048916 -0.000043789 -0.000042790 -0.000125584 -0.000073070 -0.000015652 0.000059677 0.000035824 -0.000012764 0.000036550 0.000064228 0.000020044 0.000161711 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AuxInfo=1/0/N:15,13,14,11,12,9,10,3,4,8,6,7,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:30NCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s2;s3;s3;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000161774 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,3,4,8,6,7,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:30NCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s2;s3;s3;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8100.inp" -scrdir="/scratch/" chk=000161774-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 000161774 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 14 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 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 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| 0.000172 0.000037 0.012615 0.003606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.177325e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.6157569337 180 420 180 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,3,4,8,6,7,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:30NCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s2;s3;s3;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.480085 0.000000 2.464218 1.544578 0.000000 2.496788 1.547497 2.510420 0.000000 4.330888 2.900498 2.558011 2.561276 0.000000 3.828021 2.545546 1.520331 2.938382 1.443014 0.000000 3.848703 2.546057 2.933875 1.521679 1.442824 2.512490 0.000000 5.771768 4.324158 3.886144 3.889666 1.449001 2.497127 2.498351 0.000000 4.972517 3.806633 2.545228 4.337965 2.454475 1.399585 3.780415 2.842191 0.000000 5.005699 3.808918 4.333921 2.546381 2.452980 3.779729 1.400046 2.841641 4.907268 0.000000 6.583030 5.170769 4.378647 5.048406 2.487307 2.858471 3.803509 1.433953 2.449862 4.275418 0.000000 6.596069 5.171931 5.044600 4.381638 2.486774 3.802340 2.860096 1.433710 4.275733 2.449772 2.502195 0.000000 6.254269 4.966831 3.865270 5.224734 2.849466 2.464961 4.292146 2.455828 1.429269 5.112957 1.395734 3.773226 0.000000 6.280744 4.968752 5.220597 3.866970 2.848306 4.291156 2.466055 2.455482 5.113176 1.429037 3.773229 1.395868 4.911281 0.000000 1.476397 2.504475 3.823169 3.127891 5.297854 5.040705 4.535921 6.690702 6.237688 5.430856 7.636049 7.315324 7.444846 6.782804 0.000000 2.162839 1.121116 2.175392 2.172087 3.044627 2.792218 2.789208 4.315539 3.914538 3.911969 5.120860 5.120428 4.959813 4.958347 2.738148 0.000000 2.725286 2.192599 1.108305 3.485887 3.431948 2.163806 3.950471 4.631598 2.680939 5.341776 4.874048 5.885896 4.093108 6.174074 4.056861 2.524957 0.000000 2.637851 2.151992 1.110302 2.754128 3.079558 2.170891 3.324983 4.371170 3.068563 4.670288 4.864945 5.476023 4.348909 5.595926 4.082280 3.076444 1.780167 0.000000 2.662208 2.149740 2.751020 1.109710 3.084569 3.329343 2.174336 4.377664 4.674703 3.073162 5.482749 4.871573 5.602026 4.354281 3.428464 3.070726 3.761626 2.527294 0.000000 2.784697 2.200444 3.487087 1.105416 3.429846 3.952068 2.159639 4.628912 5.342829 2.675824 5.883934 4.870192 6.173664 4.088021 2.853921 2.524337 4.354047 3.766397 1.777335 0.000000 1.029025 2.080405 2.543170 3.376971 4.809771 4.016096 4.589999 6.223404 4.943517 5.840257 6.846593 7.197924 6.312991 7.037959 2.084768 2.591897 2.375361 2.720171 3.511495 3.776153 0.000000 5.088810 4.159887 2.749473 4.969327 3.450036 2.161399 4.669551 3.938969 1.096898 5.887580 3.435377 5.372557 2.186625 6.186250 6.415531 4.296651 2.465795 3.180161 5.231781 5.980431 4.837217 0.000000 5.133364 4.162333 4.965269 2.748578 3.448429 4.668899 2.160925 3.938426 5.887425 1.096908 5.372246 3.435387 6.185969 2.186521 5.298273 4.292774 5.978072 5.228324 3.182727 2.459252 6.068757 6.818354 0.000000 7.659641 6.232098 5.475167 6.022401 3.476893 3.955025 4.681129 2.186446 3.449443 4.911250 1.096562 2.726700 2.170348 4.116359 8.675157 6.134278 5.951455 5.938846 6.453844 6.798827 7.937850 4.346274 5.989383 0.000000 7.670870 6.233154 6.018795 5.478157 3.476629 4.679974 3.956642 2.186475 4.911746 3.449297 2.727011 1.096553 4.116561 2.170428 8.395586 6.134075 6.801483 6.446793 5.945739 5.947385 8.241547 5.989827 4.346240 2.491133 0.000000 7.149436 5.928026 4.731661 6.288195 3.945020 3.447277 5.387758 3.451756 2.187450 6.184811 2.165486 4.664208 1.095687 5.890381 8.372966 5.892573 4.780429 5.172006 6.637197 7.247014 7.100772 2.505674 7.264924 2.506484 4.824248 0.000000 7.181596 5.930333 6.284027 4.732647 3.943875 5.386793 3.448136 3.451507 6.185104 2.187211 4.664368 2.165673 5.890488 1.095708 7.551668 5.891171 7.247321 6.630849 5.176593 4.774742 7.991409 7.265267 2.505533 4.824229 2.506649 6.820352 0.000000 2.184185 2.785423 4.154213 3.521054 5.423092 5.210675 4.721695 6.730719 6.342849 5.547406 7.646533 7.324939 7.481314 6.819911 1.117826 2.545420 4.275475 4.666790 4.103530 3.150234 2.609039 6.539084 5.441536 8.649725 8.368190 8.387446 7.564273 0.000000 2.130148 2.857178 4.280070 2.894213 5.335574 5.349241 4.320203 6.683640 6.656975 4.990630 7.779634 7.115498 7.767926 6.396682 1.104681 3.180191 4.748291 4.437321 3.104670 2.316052 2.981222 6.979057 4.661979 8.779600 8.199638 8.762706 7.057815 1.793141 0.000000 2.116217 3.434733 4.563538 4.122126 6.293795 5.908839 5.575185 7.710341 7.036053 6.485046 8.602888 8.379496 8.313711 7.852620 1.104328 3.726326 4.640966 4.681168 4.242332 3.870256 2.347288 7.085879 6.312770 9.661066 9.463655 9.196912 8.615844 1.799915 1.777143 0.000000 C14H15N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,11,12,9,10,3,4,8,6,7,2,5,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3/rA:30NCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s2;s3;s3;s4;s4;s1;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0200998 0.4663332 0.3283850 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= 7260 NPrTT= 36945 LenC2= 6785 LenP2D= 23204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.21D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -596.206109867329 -596.291467010834 -0.085357143505 -596.427940908513 -0.136473897679 -596.428834038985 -0.000893130472 -596.432641985929 -0.003807946943 -596.433153760017 -0.000511774088 -596.433176925203 -0.000023165187 -596.433178699293 -0.000001774090 -596.433424202599 -0.000245503305 -596.433424675813 -0.000000473215 -596.433424525338 0.000000150475 -596.433424844219 -0.000000318881 -596.433424846890 -0.000000002671 -596.433424847109 -0.000000000219 -596.433424847190 -0.000000000081 -596.433424847200 -0.000000000010 -596.433424847193 0.000000000006 -596.433424847 17 5.932728249801e+02 -3.249877051642e+03 1.127555044881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773605. IVT= 118630 IEndB= 118630 NGot= 2818572288 MDV= 2685763464 LenX= 2685763464 LenY= 2685730623 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663815. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.24D-15 1.08D-09 XBig12= 4.99D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.24D-15 1.08D-09 XBig12= 1.25D+02 2.99D+00. 90 vectors produced by pass 2 Test12= 7.24D-15 1.08D-09 XBig12= 4.76D-01 7.76D-02. 90 vectors produced by pass 3 Test12= 7.24D-15 1.08D-09 XBig12= 1.30D-04 9.41D-04. 54 vectors produced by pass 4 Test12= 7.24D-15 1.08D-09 XBig12= 1.50D-08 9.31D-06. 4 vectors produced by pass 5 Test12= 7.24D-15 1.08D-09 XBig12= 1.04D-12 7.33D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.08D-09 XBig12= 1.05D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 420 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.522 2.735 192.722 -8.589 -0.246 81.104 350.231 7.704 416.483 -29.824 -0.902 135.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.100S Tue Sep 5 09:09:15 2017 -13.97923 -9.92781 -9.91162 -9.91070 -9.91023 -9.91018 -9.90862 -9.90214 -9.90172 -9.89941 -9.89912 -9.89864 -9.89854 -9.89769 -9.89289 -0.82345 -0.79281 -0.74359 -0.73080 -0.67427 -0.66907 -0.66296 -0.60704 -0.59403 -0.55480 -0.54836 -0.53191 -0.49011 -0.45615 -0.44856 -0.44136 -0.42966 -0.41589 -0.40228 -0.37610 -0.36901 -0.36853 -0.36138 -0.35635 -0.35103 -0.34764 -0.34088 -0.32493 -0.32075 -0.30359 -0.29924 -0.28042 -0.27716 -0.27497 -0.23757 -0.21701 -0.18376 -0.16741 -0.06298 -0.03729 -0.00298 0.05170 0.06488 0.09845 0.10006 0.11329 0.11333 0.12178 0.12221 0.12585 0.13140 0.13356 0.14588 0.14704 0.16106 0.16711 0.17625 0.18263 0.18822 0.19453 0.20235 0.20597 0.21239 0.22098 0.22524 0.24279 0.25101 0.25492 0.26696 0.27160 0.27818 0.28617 0.29606 0.30004 0.31032 0.31350 0.32423 0.33008 0.33760 0.34803 0.35318 0.35709 0.36311 0.37104 0.37752 0.38047 0.39103 0.39973 0.40066 0.40907 0.41798 0.42435 0.42956 0.43530 0.44057 0.44739 0.44838 0.47964 0.49802 0.51844 0.52707 0.53286 0.54127 0.56094 0.56521 0.58063 0.59978 0.61658 0.61676 0.62064 0.64317 0.65066 0.69422 0.71375 0.75027 0.78555 0.79557 0.81580 0.84015 0.86070 0.87302 0.89302 0.89965 0.92824 0.96131 0.97431 0.99258 0.99996 1.00984 1.01187 1.04651 1.05171 1.06770 1.08608 1.10818 1.12480 1.15026 1.15964 1.19632 1.21343 1.23083 1.23623 1.25163 1.26518 1.28504 1.35547 1.43382 1.46875 1.48355 1.54331 22.30744 22.49566 22.53348 22.56293 22.60329 22.61332 22.62706 22.66520 22.67932 22.71060 22.71420 22.74492 22.78576 22.80840 31.53133 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 N C C C C 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 -0.328298 -0.050664 -0.624948 -0.594365 -0.111281 0.412770 0.412505 0.441119 -0.465678 -0.461205 -0.458024 -0.457602 -0.244127 -0.243367 -0.645414 0.210400 0.207531 0.244504 0.240455 0.225694 0.257776 0.233743 0.233981 0.236842 0.236770 0.224171 0.224207 0.193076 0.229967 0.219459 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N C C C C C C C C C C C C C C -0.070521 0.159736 -0.172913 -0.128216 -0.111281 0.412770 0.412505 0.441119 -0.231935 -0.227224 -0.221182 -0.220832 -0.019956 -0.019160 -0.002911 0.00000 3.69562095e-01 -1.69772364e-01 3.37099674e-01 1.94522332e+02 2.73531501e+00 1.92722397e+02 -8.58865647e+00 -2.46487230e-01 8.11043005e+01 -7.6472 0.0001 0.0005 0.0009 8.8629 15.2092 64.2704 88.2039 112.9740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.2522 88.2012 112.9554 165.5778 184.5633 199.3794 245.9625 272.9262 312.8845 368.9401 392.8765 417.8686 465.9838 471.2680 480.4103 493.9382 539.9297 580.8302 594.3908 630.7891 639.6890 684.3835 761.0838 779.9752 790.2209 814.0233 833.6435 863.1633 881.3524 910.4894 919.2016 972.4147 975.3417 985.2879 1011.2479 1029.6443 1060.7913 1070.2916 1087.1624 1108.3271 1115.8663 1136.6881 1154.7371 1174.5353 1180.1251 1185.5493 1223.2982 1240.3883 1251.5054 1252.5914 1287.8938 1303.7069 1333.5463 1367.9248 1387.9020 1397.6174 1417.0130 1435.5371 1438.7801 1447.8666 1456.3491 1464.5439 1464.7235 1471.1349 1496.4636 1520.4040 1594.7965 1602.8009 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