Gaussian 09 GINC-KIMIK2067 CBGUSER 000283880 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 122.10300000000001 0 1 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1648.inp" -scrdir="/scratch/" chk=000283880.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283880 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 3 4 7 11 5 8 12 6 9 13 6 14 15 16 17 18 19 20 10 21 22 23 24 25 1.1559 1.5531 1.554 1.5257 1.1151 1.5451 1.5418 1.1159 1.5464 1.5264 1.1159 1.5383 1.1035 1.1033 1.1018 1.1037 1.0952 1.0964 1.0966 1.4519 1.1152 1.1156 1.0959 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 18 18 19 3 3 3 10 10 21 4 4 4 23 23 24 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 4 7 11 7 11 11 5 8 12 8 12 12 6 9 13 9 13 13 6 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 104.5129 112.4669 109.4039 112.6 108.802 108.9212 106.0315 111.4024 109.2148 112.7049 108.8712 108.5375 105.2966 112.5537 108.9769 112.4832 108.7247 108.6793 107.3012 111.5428 110.5112 110.5444 111.3218 105.6772 107.1971 110.8349 111.0359 111.4591 110.4091 105.96 111.6441 112.0963 111.0619 107.3274 107.3534 107.0979 111.7123 110.3504 109.6365 109.7765 109.6383 105.5409 111.2648 111.1937 112.0887 107.4003 107.3383 107.3149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 1 1 10 10 8 8 15 15 -1 -2 180.0336 estimate D2E/DX2|estimate D2E/DX2 179.9603 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 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 5 8 12 5 8 12 5 8 12 6 9 13 6 9 13 6 9 13 18 19 20 18 19 20 18 19 20 6 14 15 6 14 15 6 14 15 10 21 22 10 21 22 10 21 22 5 16 17 5 16 17 5 16 17 23 24 25 23 24 25 23 24 25 4 16 17 4 16 17 4 16 17 -28.7419 -151.6962 88.4214 -151.1953 85.8504 -34.032 87.627 -35.3273 -155.2097 30.9734 153.8532 -85.5135 153.3398 -83.7803 36.853 -85.8122 37.0676 157.7009 -61.6773 58.7818 178.5422 -179.4441 -58.985 60.7753 59.7761 -179.7647 -60.0044 15.5766 -105.6307 137.12 137.7039 16.4966 -100.7527 -101.8167 136.976 19.7267 -175.1825 62.3969 -53.4361 65.7702 -56.6504 -172.4833 -54.9004 -177.321 66.8461 -21.6444 -143.4833 99.0283 -144.5695 93.5916 -23.8968 95.0146 -26.8244 -144.3127 60.9988 -179.3265 -59.2035 179.7527 -60.5726 59.5503 -59.8053 59.8695 179.9924 3.7917 125.2389 -117.2776 125.6253 -112.9276 4.5559 -117.2419 4.2052 121.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3961 LenP2D= 14150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.44D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00235 0.00329 0.00391 0.00427 0.01974 0.02009 0.03668 0.03751 0.03833 0.04129 0.04238 0.04380 0.04866 0.05024 0.05205 0.05441 0.05447 0.05457 0.05554 0.05579 0.05664 0.05842 0.06260 0.06540 0.07183 0.07303 0.07756 0.08206 0.10110 0.10600 0.13584 0.15209 0.15709 0.15996 0.16001 0.16003 0.16023 0.16088 0.16214 0.16414 0.17852 0.19577 0.23264 0.25417 0.25632 0.26609 0.28134 0.28238 0.28954 0.29789 0.30096 0.31967 0.31990 0.32011 0.32089 0.32575 0.33280 0.33316 0.33420 0.33501 0.33908 0.34069 0.34115 0.34156 0.34182 0.34251 0.37986 1.17602 RFO step: Lambda=-1.50664812D-08. 1 2 3 0.00339118 0.00001005 0.00000000 0.00001640 0.00001459 0.00001459 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 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 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 2.25577 2.93982 2.94240 2.91006 2.10510 2.94505 2.93318 2.09741 2.94822 2.90920 2.10111 2.95549 2.09208 2.08571 2.08745 2.09199 2.09074 2.09241 2.08872 2.78499 2.09465 2.09245 2.08986 2.08982 2.09265 1.78613 2.00001 1.88879 1.99621 1.88095 1.90431 1.82315 1.97490 1.88138 1.98788 1.90636 1.88670 1.81402 2.00177 1.86875 1.98190 1.89577 1.89576 1.84468 1.91766 1.94518 1.92971 1.96687 1.86069 1.85625 1.94471 1.91215 1.96008 1.92706 1.86416 1.95644 1.93198 1.94222 1.88110 1.86838 1.88034 1.97454 1.91082 1.92638 1.89280 1.88731 1.86868 1.95332 1.93897 1.93075 1.87498 1.88477 1.87810 3.12717 3.14815 -0.69574 -2.86728 1.33057 -2.86661 1.24503 -0.84030 1.28757 -0.88398 -2.96931 0.69316 2.86715 -1.31144 2.86656 -1.24264 0.86195 -1.29591 0.87808 2.98267 -1.08809 1.01283 3.10331 3.14027 -1.04200 1.04848 1.03244 3.13336 -1.05935 0.42955 -1.65277 2.57191 2.59278 0.51045 -1.54805 -1.57930 2.62156 0.56305 -3.13084 1.03917 -1.01354 1.07347 -1.03970 -3.09241 -1.04857 3.12144 1.06873 -0.43184 -2.57312 1.65105 -2.61856 1.52334 -0.53568 1.55351 -0.58778 -2.64679 1.07819 -3.10917 -1.02445 -3.12255 -1.02673 1.05799 -1.01143 1.08439 -3.11407 0.00229 2.13386 -2.07084 2.07664 -2.07497 0.00352 -2.12618 0.00539 2.08388 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 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 0.00001 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 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 -0.00003 -0.00013 0.00002 0.00015 0.00000 -0.00042 0.00011 0.00001 0.00045 0.00016 -0.00004 0.00010 0.00005 -0.00003 0.00000 -0.00009 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00004 0.00011 0.00013 -0.00030 -0.00012 0.00021 -0.00004 -0.00047 0.00002 0.00022 0.00001 0.00011 0.00012 0.00069 -0.00011 -0.00003 -0.00017 -0.00014 -0.00021 -0.00006 -0.00060 0.00054 -0.00035 0.00027 0.00017 0.00021 -0.00036 0.00042 -0.00026 0.00003 -0.00002 -0.00005 -0.00007 -0.00012 0.00011 0.00005 0.00009 0.00003 -0.00013 -0.00007 0.00001 -0.00001 0.00018 -0.00010 -0.00003 -0.00009 0.00006 0.00010 0.00009 -0.00007 0.00009 -0.00181 -0.00151 -0.00181 -0.00181 -0.00151 -0.00182 -0.00163 -0.00133 -0.00163 -0.00221 -0.00199 -0.00235 -0.00204 -0.00182 -0.00218 -0.00201 -0.00179 -0.00215 -0.00053 -0.00047 -0.00048 -0.00068 -0.00063 -0.00063 -0.00085 -0.00080 -0.00080 0.00512 0.00589 0.00572 0.00482 0.00559 0.00542 0.00505 0.00583 0.00566 -0.00089 -0.00083 -0.00093 -0.00029 -0.00023 -0.00034 -0.00052 -0.00046 -0.00056 0.00542 0.00582 0.00580 0.00517 0.00557 0.00555 0.00566 0.00606 0.00603 -0.00130 -0.00132 -0.00130 -0.00060 -0.00061 -0.00059 -0.00104 -0.00106 -0.00103 -0.00651 -0.00697 -0.00715 -0.00745 -0.00791 -0.00809 -0.00729 -0.00775 -0.00793 0.00001 0.00006 0.00006 -0.00011 0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00007 0.00001 -0.00009 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00006 0.00001 0.00000 -0.00007 -0.00001 0.00002 -0.00003 0.00006 -0.00003 -0.00006 -0.00002 0.00007 0.00007 -0.00010 -0.00009 0.00009 0.00000 0.00003 0.00005 -0.00001 -0.00006 -0.00001 -0.00010 0.00012 0.00005 -0.00007 0.00006 -0.00016 0.00009 0.00003 0.00003 0.00007 0.00008 -0.00006 -0.00004 -0.00009 -0.00006 0.00005 0.00006 0.00005 0.00002 -0.00014 0.00001 0.00004 0.00005 -0.00001 -0.00008 -0.00002 0.00008 -0.00008 0.00010 0.00015 0.00005 0.00014 0.00019 0.00009 0.00012 0.00017 0.00007 -0.00037 -0.00027 -0.00036 -0.00035 -0.00025 -0.00034 -0.00039 -0.00029 -0.00038 0.00091 0.00090 0.00089 0.00087 0.00087 0.00085 0.00092 0.00092 0.00090 0.00022 0.00021 0.00011 0.00024 0.00023 0.00013 0.00028 0.00027 0.00016 0.00056 0.00050 0.00060 0.00060 0.00054 0.00063 0.00061 0.00055 0.00064 0.00050 0.00071 0.00068 0.00053 0.00073 0.00070 0.00043 0.00063 0.00060 -0.00069 -0.00066 -0.00062 -0.00060 -0.00058 -0.00054 -0.00052 -0.00050 -0.00046 -0.00045 -0.00060 -0.00061 -0.00044 -0.00059 -0.00059 -0.00036 -0.00051 -0.00052 -0.00002 -0.00007 0.00009 0.00004 0.00000 -0.00044 0.00005 0.00002 0.00049 0.00009 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00014 0.00016 -0.00030 -0.00017 0.00021 -0.00003 -0.00054 0.00010 0.00019 -0.00003 0.00010 0.00018 0.00072 -0.00019 -0.00012 -0.00005 -0.00014 -0.00019 -0.00009 -0.00059 0.00051 -0.00034 0.00020 0.00028 0.00018 -0.00041 0.00051 -0.00039 0.00014 0.00000 -0.00003 0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00003 -0.00007 -0.00001 0.00006 0.00001 0.00005 -0.00009 0.00001 -0.00004 0.00005 0.00002 0.00007 0.00001 0.00001 -0.00169 -0.00134 -0.00175 -0.00167 -0.00132 -0.00173 -0.00151 -0.00116 -0.00157 -0.00260 -0.00227 -0.00272 -0.00240 -0.00207 -0.00252 -0.00241 -0.00207 -0.00252 0.00037 0.00042 0.00041 0.00019 0.00025 0.00023 0.00007 0.00012 0.00010 0.00533 0.00610 0.00581 0.00506 0.00583 0.00554 0.00534 0.00610 0.00582 -0.00033 -0.00034 -0.00034 0.00032 0.00032 0.00031 0.00009 0.00009 0.00008 0.00593 0.00654 0.00647 0.00570 0.00631 0.00624 0.00608 0.00669 0.00662 -0.00198 -0.00197 -0.00191 -0.00121 -0.00121 -0.00114 -0.00157 -0.00156 -0.00149 -0.00696 -0.00758 -0.00774 -0.00789 -0.00851 -0.00868 -0.00764 -0.00826 -0.00843 2.25575 2.93975 2.94249 2.91009 2.10510 2.94461 2.93323 2.09743 2.94871 2.90928 2.10108 2.95549 2.09212 2.08570 2.08744 2.09192 2.09073 2.09240 2.08870 2.78497 2.09465 2.09244 2.08987 2.08980 2.09262 1.78627 2.00017 1.88849 1.99604 1.88116 1.90428 1.82262 1.97500 1.88158 1.98785 1.90645 1.88687 1.81474 2.00158 1.86863 1.98185 1.89563 1.89557 1.84458 1.91708 1.94569 1.92936 1.96707 1.86096 1.85643 1.94431 1.91266 1.95969 1.92720 1.86416 1.95642 1.93198 1.94217 1.88115 1.86839 1.88035 1.97452 1.91074 1.92636 1.89286 1.88732 1.86873 1.95323 1.93897 1.93071 1.87502 1.88479 1.87817 3.12717 3.14816 -0.69743 -2.86863 1.32882 -2.86827 1.24371 -0.84203 1.28606 -0.88514 -2.97088 0.69056 2.86488 -1.31416 2.86416 -1.24471 0.85943 -1.29832 0.87600 2.98014 -1.08772 1.01325 3.10371 3.14046 -1.04175 1.04871 1.03251 3.13348 -1.05925 0.43489 -1.64667 2.57772 2.59784 0.51628 -1.54251 -1.57396 2.62766 0.56887 -3.13118 1.03883 -1.01388 1.07378 -1.03939 -3.09210 -1.04848 3.12153 1.06881 -0.42591 -2.56658 1.65752 -2.61287 1.52964 -0.52944 1.55959 -0.58109 -2.64017 1.07621 -3.11114 -1.02635 -3.12377 -1.02793 1.05686 -1.01300 1.08283 -3.11556 -0.00467 2.12628 -2.07858 2.06875 -2.08349 -0.00516 -2.13382 -0.00287 2.07545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.015623 0.003391 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.812796e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 3 4 7 11 5 8 12 6 9 13 6 14 15 16 17 18 19 20 10 21 22 23 24 25 1.1937 1.5557 1.5571 1.5399 1.114 1.5585 1.5522 1.1099 1.5601 1.5395 1.1119 1.564 1.1071 1.1037 1.1046 1.107 1.1064 1.1073 1.1053 1.4738 1.1084 1.1073 1.1059 1.1059 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 6 6 14 4 4 4 5 5 16 2 2 2 18 18 19 3 3 3 10 10 21 4 4 4 23 23 24 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 4 7 11 7 11 11 5 8 12 8 12 12 6 9 13 9 13 13 6 14 15 14 15 15 5 16 17 16 17 17 18 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 102.3378 114.5924 108.2195 114.3745 107.7708 109.1088 104.4589 113.1534 107.7952 113.8971 109.2263 108.0998 103.9358 114.6928 107.0715 113.5545 108.6197 108.6189 105.6921 109.874 111.4507 110.564 112.6933 106.6094 106.3552 111.4239 109.5581 112.3045 110.4124 106.8086 112.096 110.6944 111.2809 107.7791 107.0504 107.7357 113.133 109.4817 110.3732 108.4496 108.1349 107.0677 111.917 111.0945 110.624 107.4282 107.9895 107.6073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 1 10 8 15 -1 179.1734 -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 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 9 9 9 13 13 13 2 2 2 6 6 6 13 13 13 3 3 3 14 14 14 15 15 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 5 8 12 5 8 12 5 8 12 6 9 13 6 9 13 6 9 13 18 19 20 18 19 20 18 19 20 6 14 15 6 14 15 6 14 15 10 21 22 10 21 22 10 21 22 5 16 17 5 16 17 5 16 17 23 24 25 23 24 25 23 24 25 4 16 17 4 16 17 4 16 -39.8628 -164.2833 76.2362 -164.2446 71.335 -48.1456 73.7723 -50.6481 -170.1287 39.7154 164.2757 -75.1402 164.2418 -71.198 49.3861 -74.2502 50.3101 170.8942 -62.3431 58.0309 177.8064 179.924 -59.702 60.0735 59.1544 179.5284 -60.6961 24.6116 -94.697 147.3595 148.5553 29.2468 -88.6968 -90.4873 150.2042 32.2606 -179.3842 59.54 -58.0715 61.5051 -59.5707 -177.1822 -60.0788 178.8454 61.2339 -24.7424 -147.429 94.598 -150.0326 87.2808 -30.6923 89.0095 -33.6771 -151.6502 61.7758 -178.1423 -58.6965 -178.9092 -58.8272 60.6186 -57.9508 62.1311 -178.4231 0.1312 122.2611 -118.6501 118.9828 -118.8873 0.2015 -121.8212 0.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.938725 0.000000 3.486467 1.553118 0.000000 5.883786 1.553983 2.456966 0.000000 3.833842 2.474888 1.545131 2.482789 0.000000 5.361986 2.464544 2.483465 1.546353 1.538316 0.000000 5.599140 1.525737 2.559526 2.562233 3.798834 3.802339 0.000000 2.607808 2.556772 1.541825 3.795070 2.569773 3.744171 3.322540 0.000000 7.194344 2.562106 3.800948 1.526416 3.769361 2.554687 3.312229 4.913466 0.000000 1.155914 3.846747 2.478209 4.896660 3.070923 4.532162 4.546094 1.451895 6.151198 0.000000 5.184657 1.115129 2.192366 2.185268 2.950625 2.915097 2.162129 2.623855 2.640263 4.042128 0.000000 3.497606 2.190489 1.115917 2.936230 2.179010 3.081181 2.627357 2.171753 4.397016 2.687137 3.078480 0.000000 6.260497 2.188122 2.905845 1.115893 3.019056 2.178144 2.642884 4.381161 2.160141 5.352305 3.077421 2.966298 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0.69159 -0.56686 0.13910 0.33933 -0.21044 0.09978 0.23960 0.02152 0.05139 0.30872 -0.03716 0.02396 -0.08579 0.04112 0.07371 0.04379 -0.08887 0.01101 0.00368 -0.00687 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 H 1S 2S 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 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 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 H 1S|2S|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 1.16033 0.82968 0.94560 0.72293 1.04145 0.86117 0.84991 0.16475 0.20708 0.21091 1.17435 0.81407 0.72480 0.56873 0.85103 0.86762 0.89403 0.04394 0.04178 0.11496 1.17436 0.81406 0.72628 0.56713 0.85256 0.86792 0.88714 0.03012 0.01025 0.10799 1.17435 0.81411 0.72522 0.55020 0.86728 0.84917 0.89532 0.02189 0.03170 0.11443 1.17427 0.81420 0.72346 0.62708 0.88016 0.86357 0.92687 0.10947 0.10277 0.25604 1.17429 0.81418 0.72394 0.62405 0.85574 0.88804 0.92212 0.07993 0.14690 0.25218 1.17422 0.81428 0.72731 0.68386 0.92355 0.89047 0.91025 0.24198 0.16456 0.21958 1.17423 0.81417 0.72725 0.65751 0.84643 0.93201 0.91961 0.08416 0.20958 0.16326 1.17422 0.81428 0.72727 0.69322 0.89435 0.92440 0.90411 0.17964 0.24588 0.21080 1.17461 0.81369 0.78436 0.30574 0.93133 0.80889 0.80218 0.14243 0.19908 0.20356 0.51471 0.29218 0.51374 0.24734 0.51531 0.26981 0.51652 0.26216 0.51635 0.25594 0.51756 0.26356 0.51661 0.26657 0.51618 0.26974 0.51409 0.26570 0.51448 0.26288 0.50224 0.24925 0.50296 0.24784 0.51584 0.26769 0.51494 0.26078 0.51499 0.26987 4.1414 -1.0521 0.7314 4.3351 -83.1533 -60.9608 -59.8670 3.1707 -2.2601 -0.6245 -15.1596 7.0329 8.1267 3.1707 -2.2601 -0.6245 70.7076 5.6682 -4.4673 -9.6454 -8.0039 2.0795 -10.1590 3.5407 -1.4019 0.2318 -2212.8936 -570.4734 -167.3096 25.2641 -2.4898 -4.7783 -14.4939 18.4139 -7.0305 -384.4454 -324.9596 -122.5586 -4.8371 5.0725 -2.1339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033988 0.000000 3.566996 1.555686 0.000000 5.926689 1.557052 2.424816 0.000000 3.882115 2.461633 1.558451 2.500845 0.000000 5.431209 2.455301 2.488629 1.560133 1.563980 0.000000 5.707295 1.539935 2.604901 2.602867 3.871842 3.865855 0.000000 2.667372 2.593894 1.552171 3.843604 2.607268 3.839296 3.255269 0.000000 7.362022 2.607137 3.843481 1.539480 3.841231 2.592997 3.271154 5.107033 0.000000 1.193702 3.909319 2.525581 4.931423 3.107362 4.604390 4.582784 1.473753 6.318395 0.000000 5.301392 1.113969 2.178245 2.173503 2.786183 2.776991 2.176113 2.750082 2.763875 4.143487 0.000000 3.625684 2.169662 1.109903 2.761848 2.190858 2.983356 2.744595 2.170611 4.255919 2.766550 3.077603 0.000000 6.102068 2.162660 2.742429 1.111861 2.975933 2.185851 2.738886 4.243232 2.167769 5.190849 3.070074 2.614769 0.000000 3.807421 3.001260 2.197148 3.246786 1.107080 2.210886 4.458618 2.662991 4.365589 3.074912 2.919305 3.060622 3.932624 0.000000 3.598810 3.384616 2.214728 3.284196 1.103712 2.235202 4.651870 3.116949 4.681595 3.130803 3.851610 2.397999 3.465025 1.772669 0.000000 5.930631 3.380749 3.273409 2.216572 2.231054 1.104629 4.648701 4.686661 3.092179 5.252680 3.843918 3.475971 2.395892 2.961272 2.409038 0.000000 6.005597 2.990160 3.231828 2.194511 2.208907 1.107031 4.447801 4.353321 2.651353 5.168101 2.901951 3.935835 3.059013 2.338954 2.965695 1.775659 0.000000 5.442067 2.208442 2.912730 3.566982 4.348136 4.647252 1.106372 2.999435 4.255219 4.316314 2.537387 3.109944 3.772887 4.771166 5.113041 5.507841 5.172598 0.000000 5.790481 2.191467 2.858621 2.868212 4.134287 4.134251 1.107258 3.662754 3.687844 4.775574 3.103624 2.546403 2.552082 4.916103 4.702232 4.706914 4.913751 1.788352 0.000000 6.771639 2.197409 3.560034 2.879272 4.639058 4.318567 1.105301 4.242147 2.990368 5.626058 2.534572 3.767864 3.075818 5.176093 5.494655 5.081093 4.739904 1.778447 1.786994 0.000000 3.199559 2.835719 2.187571 4.089252 2.851774 3.974410 3.656554 1.108441 5.144022 2.105835 2.535414 3.089845 4.731664 2.500904 3.550398 4.941776 4.206346 3.355967 4.316264 4.471385 0.000000 3.193622 2.837629 2.198173 4.272957 3.558336 4.613504 2.935888 1.107279 5.440848 2.100920 3.052406 2.519153 4.560452 3.722535 4.071670 5.467194 5.169972 2.358123 3.307810 3.922898 1.781900 0.000000 7.886318 2.907808 4.322858 2.205448 4.649589 3.558990 3.015696 5.499344 1.105906 6.796877 3.131733 4.612226 2.517736 5.223073 5.488103 4.044655 3.724116 3.999801 3.380525 2.416409 5.597303 5.619524 0.000000 8.038552 3.561059 4.599980 2.195099 4.325299 2.853209 4.258879 5.971764 1.105886 7.070164 3.783158 4.907914 2.532565 4.890821 5.011189 2.973563 2.846840 5.289527 4.506412 3.984033 6.043500 6.388306 1.782867 0.000000 7.494423 2.865010 4.114865 2.190267 4.005636 2.860569 3.677592 5.166473 1.107384 6.424007 2.568562 4.764715 3.096235 4.250975 4.966863 3.545555 2.508223 4.488884 4.343573 3.350797 4.963622 5.552895 1.790470 1.786104 0.000000 2.5549480 0.7459008 0.6103518 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3954 LenP2D= 14081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.867594148702 -405.921221492078 -0.053627343376 -406.062692898731 -0.141471406653 -405.550922378033 0.511770520698 -406.052764449768 -0.501842071736 -406.118164385789 -0.065399936021 -406.118332886143 -0.000168500354 -406.118379080696 -0.000046194553 -406.118386429882 -0.000007349186 -406.118378444756 0.000007985126 -406.118378600716 -0.000000155960 -406.118378553858 0.000000046857 -406.118378613361 -0.000000059503 -406.118378617329 -0.000000003968 -406.118378617409 -0.000000000080 -406.118378617412 -0.000000000003 -406.118378617 16 4.042505718782e+02 -1.995537442399e+03 6.584127216722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62935171e+00 -4.13941578e-01 2.87757558e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.076487588 0.029105394 -0.024092116 -0.000564271 0.003855827 -0.005310252 0.002179433 -0.001489911 -0.000916108 -0.000683543 0.000284515 0.000881471 -0.008770926 0.008293246 -0.003219197 0.004981846 0.006956348 -0.001422540 0.002487731 -0.005277479 0.002738903 0.007672002 -0.011699012 0.005974093 0.005566358 -0.001629117 -0.003477308 0.062461425 -0.027172869 0.024060750 -0.000436729 0.002103626 -0.001618069 0.001803869 -0.000776413 0.004639861 -0.002159939 -0.001386315 0.003300920 -0.001457321 -0.000844289 0.002030370 -0.001393873 0.000414795 -0.000212429 0.001370002 0.001819783 -0.001220855 0.001724537 -0.001196605 0.002268172 -0.004534389 -0.005984438 0.002089887 -0.001077502 0.002918375 -0.006159484 0.005245933 -0.003147802 0.001789278 -0.000816614 0.001073427 -0.004890614 -0.002552699 0.004124441 -0.000930445 0.004183881 -0.006030971 -0.000913549 0.004643490 0.004389662 -0.001879638 -0.003385114 0.001295784 0.006488898 0.076487588 0.013430324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -406.125410431429 -406.125683647092 -0.000273215662 -406.125683386982 0.000000260110 -406.125684323485 -0.000000936504 -406.125797706893 -0.000113383407 -406.125797145215 0.000000561678 -406.125797860568 -0.000000715353 -406.125797862098 -0.000000001530 -406.125797867609 -0.000000005512 -406.125797867638 -0.000000000029 -406.125797867643 -0.000000000004 -406.125797868 11 4.038347268421e+02 -1.985474000413e+03 6.536203710834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -14.008832 -9.945097 -9.943273 -9.917773 -9.908230 -9.903920 -9.895580 -9.892831 -9.892283 -9.886753 -0.832235 -0.779630 -0.717507 -0.678516 -0.658782 -0.595788 -0.579281 -0.512692 -0.505982 -0.455233 -0.433097 -0.417027 -0.406708 -0.389181 -0.383748 -0.370840 -0.344745 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H 1S 2S 24 H 1S 2S 25 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 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 H 1S|2S|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 1.16043 0.82964 0.95224 0.74758 1.00771 0.86095 0.84331 0.17780 0.21990 0.22363 1.17437 0.81408 0.72346 0.56968 0.84890 0.86123 0.89451 0.05523 0.02385 0.12233 1.17438 0.81406 0.72553 0.56864 0.84118 0.86082 0.89844 0.01710 0.01058 0.12955 1.17436 0.81410 0.72392 0.55446 0.86063 0.84539 0.89732 0.00024 0.03285 0.12487 1.17430 0.81422 0.72257 0.63593 0.87297 0.86038 0.92126 0.11341 0.11151 0.24278 1.17432 0.81421 0.72292 0.63187 0.84778 0.88387 0.91821 0.09093 0.14524 0.23122 1.17424 0.81431 0.72425 0.70089 0.91883 0.87934 0.91039 0.24118 0.15824 0.22813 1.17425 0.81417 0.72762 0.66274 0.83871 0.92693 0.92603 0.07640 0.19227 0.17534 1.17425 0.81431 0.72450 0.71096 0.88229 0.91899 0.90554 0.17236 0.24244 0.22225 1.17468 0.81373 0.78835 0.33639 0.90852 0.79925 0.78726 0.13750 0.19850 0.20922 0.51438 0.29681 0.51557 0.25020 0.51663 0.27176 0.51490 0.26847 0.51510 0.25880 0.51579 0.27305 0.51478 0.27210 0.51180 0.27577 0.50944 0.27778 0.51060 0.26544 0.50451 0.25008 0.50587 0.24158 0.51165 0.27279 0.51070 0.26808 0.51028 0.28066 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.023179 -0.087616 -0.040272 -0.028128 -0.469337 -0.460552 -0.749798 -0.514441 -0.767887 -0.153409 0.188814 0.234236 0.211613 0.216628 0.226106 0.211163 0.213122 0.212423 0.212772 0.223964 0.245406 0.252544 0.215555 0.221213 0.209060 0.00000 1.63177160e+00 -4.86904022e-01 3.49279901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1475 -1.2376 0.8878 4.4184 -83.3944 -61.0729 -60.5729 3.9137 -3.2907 -0.3914 -15.0476 7.2738 7.7738 3.9137 -3.2907 -0.3914 74.8126 3.7871 0.5030 -8.6930 -11.3339 9.4310 -8.1434 2.7758 -0.7120 -0.4460 -2308.6089 -590.9701 -140.9701 37.4369 -48.7058 -2.3698 -9.7785 -3.2028 -0.4617 -402.0938 -336.8018 -121.4409 -0.4106 -2.2017 -1.0489 0 -406.1257979 6.079E-9 1.074E-5 -11.1875392,5.4078853,5.7796539,2.9097225,-2.4465895,-0.2909779 C01 [X(C9H15N1)] 1.6317716 -0.486904 0.3492799 @ 0.000009848 -0.000005794 -0.000010170 0.000007199 -0.000034564 -0.000028141 -0.000027727 -0.000011687 0.000012821 0.000021245 0.000001701 0.000023079 0.000003630 0.000008379 -0.000004714 -0.000013399 0.000022833 -0.000005457 0.000001276 0.000011368 0.000007842 -0.000006385 0.000003704 0.000007544 0.000003830 0.000010753 0.000009438 -0.000006190 0.000001917 -0.000016484 -0.000008073 0.000006209 0.000002878 0.000008811 -0.000001804 -0.000002544 0.000002545 0.000009100 0.000001799 0.000011885 -0.000008508 -0.000003490 0.000019274 -0.000000286 -0.000021933 -0.000014285 -0.000003212 -0.000013060 -0.000001746 0.000001336 -0.000000753 -0.000004548 0.000000687 0.000001019 0.000011081 -0.000006025 0.000007226 -0.000003321 -0.000002996 0.000013350 -0.000003552 0.000002122 -0.000005025 -0.000000308 -0.000001149 0.000001351 -0.000009142 -0.000003227 0.000014592 -0.000000955 -0.000005914 0.000003752 -0.000000993 0.000005057 0.000005079 122.10300000000001 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000283880 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2387.inp" -scrdir="/scratch/" chk=000283880-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283880 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000092 0.000022 0.015115 0.004212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.035194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 521.8931192544 130 300 130 38 38 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 25 25 25 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 0 122.10300000000001 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033988 0.000000 3.566997 1.555686 0.000000 5.926689 1.557052 2.424816 0.000000 3.882115 2.461633 1.558451 2.500845 0.000000 5.431209 2.455300 2.488628 1.560133 1.563980 0.000000 5.707295 1.539934 2.604900 2.602866 3.871841 3.865854 0.000000 2.667373 2.593893 1.552171 3.843605 2.607268 3.839296 3.255269 0.000000 7.362022 2.607137 3.843481 1.539480 3.841231 2.592997 3.271154 5.107032 0.000000 1.193702 3.909319 2.525581 4.931424 3.107363 4.604390 4.582784 1.473753 6.318396 0.000000 5.301392 1.113969 2.178244 2.173503 2.786183 2.776991 2.176112 2.750082 2.763875 4.143487 0.000000 3.625684 2.169661 1.109904 2.761849 2.190857 2.983355 2.744595 2.170611 4.255919 2.766551 3.077603 0.000000 6.102068 2.162659 2.742428 1.111861 2.975932 2.185851 2.738886 4.243232 2.167770 5.190849 3.070074 2.614768 0.000000 3.807422 3.001260 2.197148 3.246786 1.107080 2.210886 4.458617 2.662990 4.365588 3.074912 2.919304 3.060622 3.932623 0.000000 3.598811 3.384615 2.214728 3.284196 1.103711 2.235202 4.651869 3.116949 4.681595 3.130803 3.851610 2.397999 3.465024 1.772669 0.000000 5.930631 3.380748 3.273408 2.216572 2.231054 1.104629 4.648700 4.686661 3.092179 5.252680 3.843918 3.475970 2.395891 2.961272 2.409039 0.000000 6.005597 2.990159 3.231827 2.194511 2.208907 1.107032 4.447800 4.353320 2.651353 5.168101 2.901951 3.935834 3.059013 2.338953 2.965695 1.775659 0.000000 5.442068 2.208442 2.912730 3.566982 4.348136 4.647251 1.106372 2.999435 4.255220 4.316314 2.537386 3.109945 3.772887 4.771166 5.113041 5.507840 5.172598 0.000000 5.790482 2.191468 2.858621 2.868213 4.134287 4.134251 1.107258 3.662755 3.687845 4.775574 3.103624 2.546403 2.552082 4.916103 4.702232 4.706914 4.913751 1.788352 0.000000 6.771640 2.197409 3.560034 2.879272 4.639058 4.318567 1.105302 4.242147 2.990368 5.626059 2.534572 3.767864 3.075819 5.176093 5.494655 5.081092 4.739904 1.778447 1.786995 0.000000 3.199560 2.835719 2.187570 4.089252 2.851775 3.974410 3.656554 1.108441 5.144021 2.105835 2.535414 3.089845 4.731663 2.500904 3.550398 4.941776 4.206345 3.355967 4.316264 4.471385 0.000000 3.193622 2.837630 2.198174 4.272958 3.558336 4.613504 2.935888 1.107279 5.440848 2.100920 3.052406 2.519154 4.560452 3.722535 4.071669 5.467195 5.169972 2.358124 3.307810 3.922899 1.781900 0.000000 7.886318 2.907808 4.322857 2.205447 4.649589 3.558990 3.015696 5.499344 1.105906 6.796877 3.131733 4.612225 2.517736 5.223072 5.488102 4.044654 3.724116 3.999801 3.380526 2.416409 5.597303 5.619525 0.000000 8.038552 3.561059 4.599980 2.195099 4.325299 2.853209 4.258879 5.971764 1.105886 7.070164 3.783159 4.907913 2.532565 4.890820 5.011189 2.973562 2.846841 5.289527 4.506412 3.984033 6.043500 6.388307 1.782868 0.000000 7.494423 2.865010 4.114865 2.190266 4.005636 2.860570 3.677592 5.166473 1.107384 6.424007 2.568562 4.764715 3.096235 4.250974 4.966863 3.545555 2.508223 4.488885 4.343574 3.350797 4.963622 5.552895 1.790470 1.786105 0.000000 C9H15N 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 0 122.10300000000001 AuxInfo=1/0/N:9,7,6,5,8,10,4,2,3,1/CRV:6.2,10.1/rA:25N1CCCCCCCCC2HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s3;s4;s1s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5549486 0.7459008 0.6103518 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= 4095 NPrTT= 20355 LenC2= 3954 LenP2D= 14081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.889131395421 -405.930650989143 -0.041519593722 -406.046337611672 -0.115686622529 -405.503478433727 0.542859177945 -406.062639427879 -0.559160994152 -406.125285166682 -0.062645738803 -406.125605531701 -0.000320365019 -406.125705020322 -0.000099488621 -406.125720425974 -0.000015405652 -406.125800913711 -0.000080487737 -406.125801001729 -0.000000088018 -406.125800947757 0.000000053972 -406.125801019419 -0.000000071662 -406.125801024424 -0.000000005005 -406.125801024438 -0.000000000014 -406.125801024426 0.000000000011 -406.125801024 16 4.038347108977e+02 -1.985474001368e+03 6.536203701919e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 402653184 MDV= 366325235 LenX= 366325235 LenY= 366307894 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388156. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.48D-15 1.28D-09 XBig12= 1.18D+02 3.17D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.48D-15 1.28D-09 XBig12= 1.01D+02 3.00D+00. 75 vectors produced by pass 2 Test12= 4.48D-15 1.28D-09 XBig12= 5.20D-01 9.61D-02. 75 vectors produced by pass 3 Test12= 4.48D-15 1.28D-09 XBig12= 1.29D-04 1.14D-03. 30 vectors produced by pass 4 Test12= 4.48D-15 1.28D-09 XBig12= 1.37D-08 3.50D-05. 3 vectors produced by pass 5 Test12= 4.48D-15 1.28D-09 XBig12= 5.70D-13 6.75D-08. 1 vectors produced by pass 6 Test12= 4.48D-15 1.28D-09 XBig12= 2.04D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.262 -4.940 92.996 -3.440 1.410 76.963 182.133 -17.839 144.958 -12.822 5.959 138.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT764.400S 2018-03-26T21:35:51.000+02:00 -14.00883 -9.94510 -9.94327 -9.91778 -9.90823 -9.90392 -9.89558 -9.89283 -9.89228 -9.88675 -0.83223 -0.77963 -0.71751 -0.67852 -0.65878 -0.59579 -0.57928 -0.51269 -0.50598 -0.45523 -0.43310 -0.41703 -0.40671 -0.38918 -0.38375 -0.37084 -0.34475 -0.34372 -0.32471 -0.31433 -0.29985 -0.29695 -0.29070 -0.28409 -0.28235 -0.27806 -0.27425 -0.26785 -0.00864 -0.00520 0.06334 0.07369 0.07888 0.09162 0.09962 0.11560 0.12225 0.12930 0.13096 0.13915 0.14312 0.14552 0.15440 0.15540 0.17272 0.17776 0.18010 0.19854 0.20402 0.20961 0.22797 0.23479 0.24859 0.25395 0.27156 0.27521 0.28297 0.29403 0.30133 0.30916 0.31363 0.33960 0.34911 0.36059 0.36209 0.37738 0.38603 0.39267 0.41618 0.42543 0.45937 0.46462 0.47174 0.48398 0.49959 0.50339 0.51620 0.54305 0.57153 0.60890 0.61527 0.65487 0.68824 0.71372 0.79400 0.83083 0.86555 0.88697 0.89797 0.95836 0.98027 0.98208 1.02126 1.02432 1.03762 1.06165 1.06796 1.09268 1.10679 1.13964 1.14527 1.16564 1.18322 1.22096 1.23579 1.30914 1.32540 1.35051 1.48202 1.51267 22.42001 22.52246 22.58649 22.59932 22.62485 22.66064 22.66740 22.68526 22.69905 31.49192 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.023181 -0.087551 -0.040365 -0.028149 -0.469333 -0.460530 -0.749816 -0.514399 -0.767891 -0.153413 0.188806 0.234260 0.211617 0.216622 0.226105 0.211165 0.213120 0.212430 0.212777 0.223962 0.245398 0.252537 0.215556 0.221215 0.209060 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.023181 0.101255 0.193895 0.183468 -0.026607 -0.036245 -0.100647 -0.016464 -0.122060 -0.153413 0.00000 -1.62303872e+00 5.12199519e-01 3.53656444e-01 1.20262095e+02 -4.93983175e+00 9.29962760e+01 -3.44026216e+00 1.40974435e+00 7.69633258e+01 -12.2117 -7.4604 -0.0007 -0.0007 0.0001 17.5505 27.5181 56.7224 79.8784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0418 56.6889 79.8617 123.9248 194.7058 217.3250 228.3495 252.1529 299.0083 371.0529 376.3722 407.7234 422.9403 504.9856 560.2120 614.3889 762.1945 811.5579 819.8963 878.9293 889.3574 930.6841 946.6405 980.7168 1003.6750 1015.8505 1051.4331 1063.0691 1105.1619 1119.5090 1142.8904 1158.6606 1169.5334 1216.8916 1220.3222 1254.3712 1274.0931 1280.1696 1287.4400 1301.5764 1304.6840 1325.9459 1339.0772 1351.4854 1381.9512 1393.6866 1441.6081 1468.7287 1471.0341 1472.3735 1477.6461 1486.0682 1487.6063 2194.7989 2930.7696 2953.7846 2967.6820 2969.4091 2974.9309 2983.5369 2986.5696 3002.7484 3039.1906 3046.8969 3058.3927 3061.7597 3064.9371 3069.2675 3073.5450 1.8108 4.1208 3.5686 3.9331 1.0842 1.0497 3.4705 2.2729 2.3789 3.5113 2.7840 2.5168 3.5623 2.8005 3.8474 3.9285 1.5770 1.6154 2.3999 1.7703 1.6226 3.5780 1.3100 1.3355 2.7758 1.7885 1.7711 2.6235 2.4531 2.2920 2.0288 2.0809 1.4052 1.3121 1.5321 1.2152 1.2617 1.3009 1.2679 1.2815 1.3868 1.4507 1.5663 1.5711 1.2197 1.2109 1.0846 1.0698 1.0601 1.0514 1.0496 1.0492 1.0859 12.4285 1.0804 1.0846 1.0361 1.0378 1.0748 1.0658 1.0639 1.0646 1.1000 1.1006 1.0991 1.0991 1.0989 1.0981 1.1013 0.0008 0.0078 0.0134 0.0356 0.0242 0.0292 0.1066 0.0851 0.1253 0.2848 0.2324 0.2465 0.3754 0.4208 0.7114 0.8737 0.5398 0.6268 0.9505 0.8057 0.7561 1.8260 0.6916 0.7568 1.6475 1.0874 1.1536 1.7469 1.7653 1.6925 1.5613 1.6460 1.1324 1.1448 1.3442 1.1265 1.2068 1.2561 1.2382 1.2791 1.3908 1.5027 1.6548 1.6908 1.3724 1.3858 1.3281 1.3597 1.3516 1.3430 1.3503 1.3652 1.4159 35.2743 5.4679 5.5755 5.3763 5.3917 5.6045 5.5896 5.5913 5.6558 5.9865 6.0198 6.0572 6.0704 6.0821 6.0950 6.1295 0.7064 3.9632 2.6366 3.7800 0.0487 0.1000 0.3032 0.1046 0.7390 0.4546 0.4258 1.0261 0.1181 0.6333 0.5101 3.1627 3.2700 2.0058 0.1380 2.3795 0.1934 3.1770 3.8623 11.8539 3.9768 3.3715 1.1419 0.2037 0.8416 1.5457 3.1340 1.5693 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