Gaussian 09 GINC-KIMIK2065 CBGUSER 000021177 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:7,8,4,5,14,12,13,9,10,11,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,13.1/rA:30NN1CCCC3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s6;s2s3;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22101.inp" -scrdir="/scratch/" chk=000021177.chk nprocshared=4 mem=3GB #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 000021177 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 14 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 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 3 4 5 11 6 11 15 7 16 17 8 18 19 9 10 20 21 22 23 24 25 12 26 13 27 14 28 14 29 30 1.4625 1.4624 1.4624 1.1607 1.517 1.4743 1.0963 1.5147 1.0965 1.0941 1.5147 1.097 1.0957 1.3824 1.3822 1.0956 1.0945 1.0961 1.0956 1.0943 1.0963 1.3949 1.086 1.3948 1.0853 1.3947 1.086 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 6 6 11 1 1 1 7 7 16 1 1 1 8 8 18 3 3 9 4 4 4 20 20 21 5 5 5 23 23 24 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 4 5 5 6 11 15 11 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 110.4517 110.4609 110.4613 112.1879 110.3328 111.1152 111.953 104.0461 106.9284 111.4912 113.7385 110.762 107.935 104.8353 107.6123 111.4939 113.6187 109.5965 110.1104 105.0619 106.4846 119.072 119.0966 121.8315 111.7814 112.539 109.6637 108.8957 107.2033 106.4858 112.0056 112.8027 109.4412 109.1098 106.9888 106.1679 119.0829 121.4713 119.4456 119.0839 123.2465 117.6618 120.0014 120.0039 119.9947 120.0007 120.0313 119.9675 119.9997 120.0072 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 2 2 11 11 3 3 16 16 -1 -2 180.1596 estimate D2E/DX2|estimate D2E/DX2 180.0854 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 1 1 11 11 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 10 10 3 3 9 9 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 11 15 6 11 15 7 16 17 7 16 17 8 18 19 8 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 30 -65.5683 60.0021 178.425 171.9279 -62.5017 55.9212 177.4942 -60.1831 61.1637 -60.0022 62.3205 -176.3328 -57.5005 67.6347 -173.3908 -179.9987 -54.8635 64.111 -85.298 94.6832 150.0223 -29.9965 34.906 -145.1129 -48.4373 74.4795 -167.189 -174.0411 -51.1243 67.2071 71.4569 -165.6263 -47.2949 -45.5385 78.031 -164.0181 -172.6047 -49.0352 68.9157 73.0983 -163.3322 -45.3813 179.9875 0.1621 0.0069 -179.8185 -179.9823 -1.0227 -0.0017 178.9579 -0.008 -179.9378 179.8209 -0.1089 -0.0024 179.7561 -179.02 0.7386 0.004 -179.9242 179.9339 0.0056 0.0012 179.9295 -179.7575 0.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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= 6786 NPrTT= 34272 LenC2= 6421 LenP2D= 21842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.26D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00176 0.00304 0.00680 0.00930 0.00951 0.01623 0.02143 0.02154 0.02158 0.02160 0.02177 0.02207 0.02259 0.02283 0.02405 0.04363 0.04576 0.05400 0.05505 0.05540 0.05563 0.05651 0.05707 0.05790 0.05801 0.06450 0.08164 0.09384 0.09617 0.10888 0.12871 0.13013 0.15321 0.15636 0.15898 0.15958 0.15991 0.16000 0.16002 0.16004 0.16033 0.16072 0.16217 0.19477 0.19993 0.20425 0.21987 0.22013 0.23331 0.24264 0.24840 0.25801 0.28373 0.30523 0.31109 0.31826 0.33644 0.34047 0.34097 0.34133 0.34150 0.34175 0.34238 0.34258 0.34367 0.34423 0.34788 0.35184 0.35261 0.35273 0.35282 0.35353 0.35485 0.37387 0.38991 0.41692 0.42509 0.43202 0.45743 0.46701 0.48087 0.48641 1.21610 RFO step: Lambda=-5.57533453D-08. 1 2 3 0.00227978 0.00000350 0.00000000 0.00000297 0.00000020 0.00000020 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 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 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 2.80931 2.82362 2.81860 2.25734 2.90788 2.83789 2.09382 2.90958 2.10887 2.08748 2.91010 2.11195 2.08595 2.67901 2.67245 2.08589 2.08805 2.08909 2.08679 2.08873 2.08829 2.66632 2.07007 2.67315 2.07158 2.67535 2.07084 2.66937 2.07043 2.07064 1.98064 1.98269 1.97437 1.96270 1.95270 1.85926 1.96298 1.87014 1.84698 1.96293 1.93741 1.87560 1.92252 1.89616 1.86553 1.98211 1.94255 1.85971 1.92021 1.89304 1.86054 2.06024 2.13804 2.08416 1.92466 1.96260 1.91799 1.88782 1.89420 1.87465 1.92683 1.96888 1.91545 1.89321 1.89214 1.86489 2.09984 2.07273 2.11039 2.09862 2.09293 2.09164 2.09769 2.09106 2.09443 2.09869 2.08873 2.09576 2.08737 2.09808 2.09774 3.05865 3.21188 -1.14103 1.08792 3.09846 2.85447 -1.19977 0.81077 2.68195 -1.43829 0.59592 -1.30944 0.85351 2.88772 -1.13276 1.04570 3.06742 2.85965 -1.24507 0.77664 -0.83709 2.34620 -3.06058 0.12270 1.20012 -1.89977 -1.01064 1.09790 -3.09806 3.10135 -1.07329 1.01393 1.06338 -3.11126 -1.02404 -0.91021 1.21109 -2.99485 -3.10063 -0.97933 1.09792 1.15367 -3.00822 -0.93097 -3.09992 0.06419 0.00130 -3.11777 3.09771 -0.04591 -0.00163 3.13793 0.00110 -3.14074 3.11968 -0.02216 -0.00044 3.13905 -3.14000 -0.00051 -0.00317 3.14102 3.13867 -0.00032 0.00284 -3.14135 -3.13664 0.00235 -0.00002 0.00003 0.00001 0.00003 0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00015 -0.00009 0.00000 0.00005 0.00002 0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00008 0.00006 0.00008 -0.00017 -0.00016 0.00013 0.00007 0.00002 -0.00004 0.00004 -0.00012 0.00002 0.00008 0.00007 -0.00005 0.00004 -0.00008 -0.00007 0.00009 -0.00012 0.00000 -0.00007 0.00004 -0.00007 -0.00001 0.00007 0.00004 0.00003 0.00004 -0.00005 -0.00009 0.00010 -0.00002 0.00000 -0.00010 0.00011 -0.00001 0.00012 -0.00011 0.00001 -0.00001 -0.00001 0.00001 -0.00007 0.00005 -0.00002 -0.00002 0.00004 -0.00017 -0.00018 -0.00044 -0.00056 -0.00033 -0.00042 -0.00054 -0.00031 -0.00104 -0.00092 -0.00091 -0.00108 -0.00096 -0.00095 -0.00127 -0.00110 -0.00117 -0.00124 -0.00108 -0.00115 0.00037 0.00084 0.00037 0.00084 0.00041 0.00087 0.00007 0.00005 0.00007 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00096 -0.00103 -0.00106 -0.00114 -0.00121 -0.00124 -0.00103 -0.00110 -0.00114 0.00040 0.00041 -0.00005 -0.00004 -0.00041 -0.00046 0.00006 0.00001 0.00004 0.00005 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00004 -0.00003 -0.00011 -0.00004 -0.00011 0.00004 0.00011 0.00000 0.00007 -0.00010 0.00003 -0.00002 0.00001 0.00013 -0.00008 0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00015 -0.00004 0.00010 0.00006 0.00002 -0.00004 -0.00007 -0.00001 0.00004 -0.00016 -0.00009 0.00018 -0.00002 0.00010 0.00001 -0.00010 -0.00003 0.00006 0.00003 0.00009 -0.00003 0.00011 -0.00011 0.00001 -0.00002 -0.00011 0.00001 -0.00001 0.00004 0.00010 -0.00002 -0.00004 0.00005 -0.00013 0.00009 0.00006 -0.00001 -0.00006 0.00008 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00004 -0.00023 0.00015 0.00012 0.00015 -0.00010 -0.00014 -0.00010 -0.00025 -0.00047 -0.00040 -0.00007 -0.00029 -0.00022 -0.00169 -0.00177 -0.00179 -0.00197 -0.00204 -0.00207 0.00138 0.00121 0.00137 0.00119 0.00136 0.00119 -0.00069 -0.00079 -0.00073 -0.00044 -0.00054 -0.00048 -0.00050 -0.00060 -0.00054 -0.00146 -0.00167 -0.00159 -0.00136 -0.00157 -0.00149 -0.00139 -0.00159 -0.00152 0.00002 -0.00009 0.00019 0.00008 -0.00001 -0.00004 -0.00019 -0.00022 -0.00007 -0.00003 0.00004 0.00009 0.00008 0.00004 0.00010 0.00006 -0.00004 0.00001 -0.00009 -0.00004 0.00004 -0.00001 0.00008 0.00003 -0.00014 0.00006 -0.00006 0.00003 0.00029 -0.00017 0.00001 0.00004 -0.00001 0.00002 -0.00007 0.00004 0.00002 0.00002 -0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00006 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00016 -0.00008 0.00011 0.00014 0.00008 0.00004 -0.00024 -0.00017 0.00017 -0.00009 -0.00007 0.00014 0.00002 -0.00002 0.00004 -0.00003 0.00004 0.00001 0.00006 0.00001 -0.00010 0.00021 -0.00023 0.00001 -0.00009 -0.00007 -0.00006 -0.00002 0.00011 0.00014 0.00000 0.00000 0.00000 -0.00022 0.00019 0.00004 -0.00001 -0.00017 0.00018 -0.00001 0.00017 -0.00016 0.00002 -0.00001 -0.00002 0.00001 -0.00010 0.00009 -0.00003 -0.00004 0.00006 -0.00020 -0.00041 -0.00029 -0.00044 -0.00018 -0.00052 -0.00067 -0.00041 -0.00129 -0.00139 -0.00130 -0.00115 -0.00125 -0.00116 -0.00296 -0.00287 -0.00296 -0.00322 -0.00312 -0.00322 0.00175 0.00204 0.00174 0.00203 0.00177 0.00206 -0.00061 -0.00074 -0.00066 -0.00047 -0.00060 -0.00051 -0.00051 -0.00064 -0.00055 -0.00242 -0.00270 -0.00265 -0.00249 -0.00278 -0.00273 -0.00242 -0.00270 -0.00265 0.00042 0.00032 0.00014 0.00004 -0.00042 -0.00050 -0.00013 -0.00021 -0.00003 0.00002 0.00006 0.00012 0.00003 0.00003 0.00010 0.00010 -0.00007 -0.00010 -0.00013 -0.00015 0.00008 0.00010 0.00008 0.00010 2.80917 2.82368 2.81855 2.25736 2.90817 2.83772 2.09383 2.90962 2.10885 2.08750 2.91002 2.11198 2.08597 2.67903 2.67239 2.08589 2.08807 2.08910 2.08677 2.08876 2.08832 2.66627 2.07008 2.67321 2.07159 2.67537 2.07085 2.66932 2.07043 2.07064 1.98080 1.98261 1.97447 1.96283 1.95278 1.85930 1.96274 1.86997 1.84715 1.96284 1.93734 1.87574 1.92254 1.89614 1.86557 1.98208 1.94259 1.85972 1.92028 1.89305 1.86044 2.06044 2.13782 2.08417 1.92457 1.96253 1.91793 1.88780 1.89430 1.87479 1.92683 1.96888 1.91546 1.89299 1.89232 1.86493 2.09983 2.07256 2.11057 2.09861 2.09310 2.09148 2.09771 2.09105 2.09442 2.09870 2.08863 2.09585 2.08734 2.09804 2.09780 3.05844 3.21147 -1.14132 1.08748 3.09828 2.85395 -1.20044 0.81036 2.68066 -1.43968 0.59462 -1.31059 0.85226 2.88655 -1.13571 1.04284 3.06446 2.85644 -1.24820 0.77343 -0.83533 2.34825 -3.05885 0.12473 1.20189 -1.89771 -1.01126 1.09715 -3.09872 3.10089 -1.07389 1.01342 1.06287 -3.11190 -1.02459 -0.91263 1.20839 -2.99750 -3.10313 -0.98210 1.09519 1.15125 -3.01091 -0.93362 -3.09950 0.06452 0.00144 -3.11773 3.09729 -0.04641 -0.00177 3.13772 0.00107 -3.14072 3.11975 -0.02204 -0.00041 3.13908 -3.13990 -0.00041 -0.00324 3.14092 3.13854 -0.00047 0.00291 -3.14125 -3.13657 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.008812 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.435768e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 3 4 5 11 6 11 15 7 16 17 8 18 19 9 10 20 21 22 23 24 25 12 26 13 27 14 28 14 29 30 1.4866 1.4942 1.4915 1.1945 1.5388 1.5017 1.108 1.5397 1.116 1.1046 1.54 1.1176 1.1038 1.4177 1.4142 1.1038 1.1049 1.1055 1.1043 1.1053 1.1051 1.411 1.0954 1.4146 1.0962 1.4157 1.0958 1.4126 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 1 1 1 6 6 11 1 1 1 7 7 16 1 1 1 8 8 18 3 3 9 4 4 4 20 20 21 5 5 5 23 23 24 6 6 12 6 6 13 9 9 14 10 10 14 12 12 13 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 4 5 5 6 11 15 11 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 28 28 14 29 29 13 30 30 113.4822 113.5999 113.1229 112.4542 111.8816 106.5277 112.4707 107.1513 105.8244 112.4678 111.0056 107.4641 110.1522 108.6422 106.887 113.5665 111.3001 106.5536 110.0201 108.4634 106.6009 118.043 122.5009 119.4135 110.2748 112.4484 109.8925 108.1639 108.5294 107.4098 110.3991 112.8087 109.7474 108.4727 108.4114 106.8502 120.3121 118.7585 120.9165 120.2419 119.9158 119.8422 120.1887 119.809 120.0022 120.2462 119.6754 120.0783 119.5973 120.2111 120.1914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 11 3 16 -1 175.2476 -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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 1 1 11 11 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 3 3 10 10 3 3 9 9 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 11 15 6 11 15 7 16 17 7 16 17 8 18 19 8 18 19 9 10 9 10 9 10 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 30 13 30 12 30 12 -65.376 62.3333 177.5285 163.5491 -68.7416 46.4536 153.6643 -82.4078 34.1437 -75.0254 48.9025 165.454 -64.9021 59.9145 175.7503 163.846 -71.3374 44.4984 -47.9616 134.4274 -175.3586 7.0305 68.762 -108.8489 -57.9056 62.9048 -177.506 177.6944 -61.4951 58.094 60.9273 -178.2623 -58.6731 -52.1513 69.3904 -171.5921 -177.6531 -56.1114 62.9061 66.1002 -172.3581 -53.3406 -177.6124 3.6779 0.0746 -178.6351 177.4858 -2.6306 -0.0936 179.79 0.0632 -179.951 178.7447 -1.2695 -0.0251 179.8544 -179.9088 -0.0293 -0.1816 179.9673 179.8326 -0.0185 0.1626 -179.9862 -179.7164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:7,8,4,5,14,12,13,9,10,11,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,13.1/rA:30NN1CCCC3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s6;s2s3;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430089 0.000000 1.462499 2.634998 0.000000 1.462384 3.599894 2.402518 0.000000 1.462361 3.633786 2.402634 2.402545 0.000000 2.473067 3.498195 1.517042 2.956783 3.761194 0.000000 2.460861 4.926849 3.757045 1.514684 2.885480 4.316199 0.000000 2.460932 4.252042 2.860520 3.757587 1.514743 4.204719 4.279682 0.000000 3.246352 4.756244 2.500084 3.948143 4.478894 1.382382 5.086813 4.596884 0.000000 3.328003 3.522170 2.500280 3.223067 4.637857 1.382242 4.608755 5.338502 2.416020 0.000000 2.410574 1.160703 1.474298 2.841388 2.866929 2.479362 4.251590 3.466205 3.701198 2.824445 0.000000 4.486768 5.781664 3.781892 4.924909 5.804771 2.393981 5.996760 5.983202 1.394861 2.789771 4.825944 0.000000 4.546077 4.817787 3.781931 4.365084 5.928178 2.393806 5.596837 6.570059 2.789685 1.394784 4.191401 2.415978 0.000000 5.019456 5.807142 4.281236 5.097831 6.421572 2.764194 6.219769 6.842180 2.415872 2.416037 5.022409 1.394729 1.395006 0.000000 2.120388 3.133654 1.096326 3.366669 2.638801 2.076213 4.575326 2.460251 2.551371 3.275016 2.077679 3.912025 4.418089 4.669984 0.000000 2.152153 2.963653 2.710841 1.096459 2.727474 3.391797 2.125871 4.134950 4.596683 3.379483 2.535951 5.557591 4.601874 5.559773 3.717082 0.000000 2.114240 4.031346 2.673504 1.094111 3.361228 2.613174 2.083263 4.568985 3.532980 2.598529 3.243372 4.257271 3.520486 4.252105 3.687518 1.767843 0.000000 2.151112 3.066147 2.768165 2.669319 1.096978 4.205481 3.223240 2.154170 5.142940 4.864309 2.631304 6.449957 6.229958 6.912547 3.105030 2.532921 3.702832 0.000000 2.100958 4.606182 3.351727 2.681120 1.095749 4.557393 2.538056 2.087520 5.168905 5.396978 3.886653 6.435843 6.620292 7.069307 3.619386 3.127107 3.659152 1.756756 0.000000 2.662028 5.668799 4.034576 2.173947 3.133080 4.470130 1.095563 4.286455 4.954078 4.955779 4.840213 5.820901 5.822209 6.209683 4.701642 3.055603 2.512998 3.767391 2.616900 0.000000 2.870189 5.027230 4.201692 2.182433 2.725060 5.045454 1.094467 4.130303 5.872508 5.403416 4.493877 6.898930 6.504161 7.176636 4.921158 2.438785 3.019125 2.850491 2.150371 1.781779 0.000000 3.392487 5.460750 4.535023 2.147809 3.931021 4.869122 1.096112 5.357252 5.677985 4.880456 4.900641 6.408066 5.713243 6.423724 5.453929 2.500588 2.320481 4.134581 3.602673 1.764104 1.755048 0.000000 2.646502 4.975107 3.055595 4.037982 2.176817 4.117642 4.493731 1.095626 4.181144 5.388357 4.031909 5.515548 6.478609 6.531904 2.518016 4.647857 4.675193 3.077266 2.531925 4.245097 4.525273 5.572651 0.000000 2.902333 3.765152 2.745015 4.211643 2.185548 4.105692 5.010177 1.094258 4.543917 5.213772 3.089995 5.929069 6.456707 6.758291 2.103188 4.419005 4.954150 2.465782 3.020999 5.141079 4.906714 6.041550 1.784036 0.000000 3.385110 4.988695 3.919401 4.531767 2.145158 5.292872 4.797261 1.096284 5.674243 6.395207 4.357425 7.054480 7.646294 7.930924 3.528840 4.836818 5.437586 2.541021 2.310019 4.786170 4.421353 5.874628 1.761855 1.751374 0.000000 3.295207 5.167281 2.716050 4.301449 4.298371 2.158198 5.293219 4.103596 1.085974 3.403833 4.059594 2.148092 3.875620 3.396208 2.388621 5.039257 4.094022 5.093669 4.933831 5.014702 5.977242 6.028524 3.494603 4.092521 5.125587 0.000000 3.461600 2.946464 2.746992 3.053132 4.617513 2.175591 4.454158 5.506329 3.414523 1.085256 2.542143 3.874288 2.128069 3.383121 3.667300 2.860209 2.562063 4.609964 5.376098 5.026294 5.142098 4.620299 5.756260 5.363398 6.495716 4.322922 0.000000 5.278536 6.769286 4.652577 5.818729 6.530396 3.380493 6.774471 6.545919 2.154080 3.875778 5.784591 1.086008 3.400114 2.153863 4.614878 6.532251 5.172599 7.265926 7.100025 6.458576 7.678493 7.209487 5.930390 6.516736 7.578002 2.471797 4.960228 0.000000 5.367792 5.259856 4.653126 4.959895 6.724643 3.380664 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4.317972 2.903745 4.346961 2.216494 4.155584 5.154110 1.105306 4.534869 5.297088 3.540198 5.876288 6.484816 6.734117 2.101023 4.650445 4.966476 2.544613 3.101962 5.274219 5.009403 6.192662 1.792935 0.000000 3.473131 5.334315 4.111590 4.634384 2.177758 5.431341 5.020271 1.105076 5.663403 6.668573 4.690755 7.033046 7.867355 8.029229 3.621143 4.826745 5.528156 2.541834 2.449172 5.236129 4.502873 6.041482 1.792057 1.775110 0.000000 2.684193 5.352588 2.698627 3.442308 3.803305 2.168892 3.852628 3.919661 1.095435 3.430851 4.166961 2.186094 3.918090 3.448639 2.831965 4.475372 3.295226 4.691305 4.255114 3.231486 4.444609 4.706633 3.368947 4.058020 4.968767 0.000000 4.026950 2.946476 2.809782 4.182857 5.171771 2.178999 5.570547 5.855514 3.440219 1.096233 2.496387 3.920580 2.178538 3.442576 3.444005 4.389780 3.481887 5.151257 6.004723 5.728224 6.371252 5.956425 6.143545 5.467811 6.847605 4.335968 0.000000 4.997633 7.057602 4.709491 5.340002 6.273134 3.444530 5.605892 6.411373 2.174607 3.920192 5.956639 1.095842 3.438499 2.180984 4.924828 6.368438 4.752653 7.090514 6.681887 4.802920 6.418838 6.138573 5.797631 6.426443 7.459439 2.518644 5.016417 0.000000 5.817706 5.443688 4.763087 5.827579 7.174014 3.442349 6.884808 7.741222 3.918522 2.176235 4.918383 3.439307 1.095622 2.178770 5.294454 6.288230 4.865131 7.388709 7.899373 6.728882 7.861662 7.124064 7.742479 7.392880 8.815877 5.013639 2.502497 4.346854 0.000000 6.193329 7.094159 5.471270 6.293499 7.611393 3.934103 6.910025 7.968381 3.443525 3.444814 6.239583 2.183137 2.180075 1.095734 5.859339 7.095197 5.386509 8.163353 8.177873 6.366859 7.892129 7.211607 7.617486 7.778198 9.070900 4.356741 4.347660 2.515051 2.512711 0.000000 0.9542370 0.4634583 0.4057198 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= 171 171 171 171 171 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 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 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= 6786 NPrTT= 34272 LenC2= 6394 LenP2D= 21619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.48D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.266533119026 -575.332562608536 -0.066029489510 -575.444648609817 -0.112086001281 -574.922838684455 0.521809925362 -575.470356272389 -0.547517587934 -575.527401216261 -0.057044943872 -575.528485361687 -0.001084145426 -575.528655880099 -0.000170518412 -575.528671438315 -0.000015558216 -575.528753738507 -0.000082300192 -575.528753832620 -0.000000094114 -575.528753838742 -0.000000006122 -575.528753949884 -0.000000111142 -575.528753968181 -0.000000018297 -575.528753968608 -0.000000000427 -575.528753968667 -0.000000000059 -575.528753968679 -0.000000000012 -575.528753969 17 5.735086410555e+02 -3.084256627256e+03 1.061436579703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44479652e-01 1.14929148e+00 3.53580552e-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 7 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 1 0.001153598 0.001561034 -0.001562561 0.023002053 -0.060863469 -0.033288351 -0.012538493 -0.003210570 0.008512592 -0.004830438 0.021804841 -0.011700279 0.012175052 0.014523071 0.015432985 0.029341809 -0.012025826 -0.002615437 0.008213373 0.008095225 -0.008080898 0.008139873 -0.006052813 0.010931930 -0.007013719 0.008739282 0.012987959 -0.014956841 -0.003317235 -0.017805070 -0.023197644 0.042228732 0.030355823 -0.005856869 0.007132075 0.009206862 -0.006933593 -0.002671037 -0.009734107 -0.012929661 0.002214305 -0.002651562 0.007743709 0.001841669 0.004980922 0.002388865 -0.013118302 -0.003560455 -0.008478144 -0.004312035 0.003828674 0.002976239 -0.010455153 -0.007341225 -0.000803764 0.005170198 -0.006228403 -0.001143360 0.003637750 0.004569599 0.006459305 0.000540591 0.000538730 -0.001444570 0.001238858 -0.006182037 -0.004184895 0.004385385 0.001173347 -0.002494120 -0.005753887 0.003550379 0.005944005 -0.000081229 0.002128659 0.005198947 0.001177849 0.004671553 0.007207128 -0.004793990 -0.000746837 -0.003503610 0.003166148 0.004638959 -0.003067814 -0.001985890 -0.005319341 -0.006566420 0.001184423 -0.000692412 0.060863469 0.012458564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -575.548559908381 -575.548604472195 -0.000044563813 -575.548690877372 -0.000086405178 -575.548689162515 0.000001714857 -575.548691152824 -0.000001990309 -575.548691167576 -0.000000014752 -575.548691186226 -0.000000018650 -575.548691187324 -0.000000001098 -575.548691187354 -0.000000000030 -575.548691187365 -0.000000000012 -575.548691187 10 5.724292784945e+02 -3.044544300734e+03 1.042292472703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -14.015430 -14.009707 -9.978184 -9.945490 -9.928869 -9.927937 -9.924123 -9.912968 -9.912739 -9.912433 -9.911827 -9.909995 -9.894279 -9.888023 -0.863921 -0.831515 -0.784146 -0.719618 -0.696318 -0.680738 -0.666666 -0.630381 -0.570566 -0.558907 -0.544561 -0.526382 -0.478529 -0.460727 -0.445852 -0.433602 -0.407964 -0.405418 -0.397514 -0.391695 -0.380024 -0.372667 -0.350199 -0.340493 -0.331086 -0.327923 -0.321839 -0.316425 -0.312661 -0.309074 -0.302029 -0.299463 -0.290551 -0.287785 -0.232977 -0.229230 -0.185337 -0.049811 -0.044760 -0.018989 -0.011097 0.064331 0.078006 0.085876 0.089526 0.096453 0.103998 0.114563 0.124223 0.126336 0.129288 0.134400 0.139067 0.147191 0.153342 0.160068 0.168026 0.173804 0.179183 0.180030 0.183507 0.191330 0.206715 0.212651 0.224009 0.230494 0.237020 0.249282 0.259418 0.267966 0.270630 0.273825 0.283431 0.288434 0.293206 0.303521 0.314806 0.334574 0.337786 0.344703 0.349667 0.353950 0.363345 0.368181 0.382012 0.393615 0.397450 0.401983 0.413347 0.420245 0.426489 0.440054 0.441868 0.455619 0.473571 0.477651 0.488380 0.509421 0.529603 0.537200 0.547677 0.571533 0.594878 0.613223 0.623208 0.624701 0.645967 0.659050 0.697754 0.714817 0.725228 0.771270 0.792274 0.826989 0.870240 0.892452 0.912402 0.919450 0.936719 0.953058 0.968538 0.996805 1.010926 1.020487 1.028812 1.047483 1.052636 1.076168 1.091006 1.100105 1.118276 1.131367 1.140846 1.153771 1.184567 1.221378 1.267075 1.301889 1.339117 1.373163 1.380910 1.437953 1.495328 1.507631 22.317888 22.493167 22.536349 22.550428 22.554703 22.584556 22.623685 22.637777 22.649220 22.680686 22.696065 22.774032 31.496854 31.527908 22.047586 22.049221 15.957521 15.948178 15.958536 15.954607 15.958686 15.955791 15.955381 15.956307 15.954487 15.954460 15.956971 15.956996 1.732260 2.202273 1.505196 1.540981 1.392136 1.605985 1.565198 1.565210 1.384328 1.404351 1.490214 1.502894 1.063318 1.256828 1.151724 1.235842 1.233005 1.152095 1.062080 1.289029 1.192836 1.256869 1.104017 1.168903 1.062824 1.197151 1.205411 1.389019 1.331128 1.417081 1.537342 1.479821 1.454925 1.437450 1.134384 1.198575 1.747226 1.414857 1.404230 1.840637 1.768835 1.274249 1.190594 1.511876 1.226544 1.171158 1.532406 1.307825 1.114006 1.091504 1.205382 1.241499 1.244814 1.325049 1.294062 1.404471 1.154328 1.410235 1.112516 0.996675 1.172503 1.214234 1.343929 1.251434 1.328987 1.518379 1.421321 1.466123 1.369899 1.360688 1.276868 1.375537 1.441487 1.512471 1.426538 1.497446 1.455456 1.512005 1.560750 1.791275 2.052975 1.734451 1.833979 1.541319 1.848923 2.053292 1.649612 1.966706 1.851923 1.828782 2.248077 2.132670 1.600150 1.899048 2.073860 1.832293 1.837908 1.975419 1.974424 1.973234 1.720175 2.013601 2.234663 2.284119 1.915109 3.085898 1.882085 2.023780 1.949528 2.649784 2.518395 2.626916 2.672178 3.393547 2.853446 3.040669 2.966187 2.862648 2.984128 2.927122 3.096309 2.889002 3.070560 2.677652 3.040679 2.861199 2.771604 2.788951 2.618465 2.818998 2.564168 2.596680 2.647376 2.689391 2.604542 2.668187 2.779609 2.943481 2.965273 2.864511 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15945 0.83083 0.83198 0.77816 0.94308 1.04383 1.00657 0.10841 0.26493 0.15798 1.16044 0.82960 0.95200 0.75326 0.84296 0.96575 0.89954 0.22078 0.18466 0.20825 1.17434 0.81391 0.73281 0.64240 0.88103 0.80259 0.93340 -0.00589 0.04278 0.14788 1.17433 0.81424 0.73214 0.63493 0.95549 0.88496 0.78926 0.18541 0.08036 0.07472 1.17433 0.81422 0.73260 0.62570 0.79983 0.94931 0.88104 0.09007 0.18410 0.06952 1.17440 0.81387 0.75304 0.42802 0.87117 0.88508 0.82441 -0.11956 -0.09070 0.08544 1.17425 0.81434 0.72604 0.68359 0.91972 0.86426 0.92295 0.22207 0.12938 0.22664 1.17424 0.81435 0.72538 0.68719 0.92306 0.92439 0.86275 0.23416 0.22771 0.12266 1.17438 0.81402 0.75216 0.55387 0.92704 0.87878 0.80864 0.07354 0.15586 0.23232 1.17438 0.81400 0.75058 0.57790 0.91215 0.89163 0.81142 0.02943 0.21682 0.21639 1.17470 0.81359 0.78857 0.37147 0.79360 0.87436 0.82142 0.23333 0.16824 0.18467 1.17442 0.81413 0.75472 0.52910 0.90963 0.88715 0.80740 -0.00772 0.17136 0.19119 1.17441 0.81412 0.75517 0.52752 0.91689 0.87666 0.81023 0.06955 0.08433 0.20107 1.17443 0.81416 0.75580 0.53746 0.93089 0.86847 0.80170 0.13980 0.06005 0.15645 0.50809 0.23306 0.51196 0.27811 0.51503 0.24986 0.51094 0.27660 0.51704 0.27323 0.50930 0.26057 0.51249 0.27965 0.50886 0.27443 0.50837 0.26445 0.51291 0.27267 0.50873 0.26730 0.51268 0.22806 0.51357 0.23172 0.51599 0.25594 0.51563 0.25490 0.51568 0.25384 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 N 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 H -0.125223 -0.017249 -0.165257 -0.325832 -0.320700 0.374834 -0.683232 -0.695888 -0.370611 -0.394708 -0.223961 -0.231375 -0.229950 -0.239209 0.258851 0.209932 0.235111 0.212463 0.209731 0.230128 0.207859 0.216713 0.227177 0.214425 0.223973 0.259263 0.254709 0.228067 0.229477 0.230482 0.00000 -1.71846761e-01 1.18307627e+00 5.80253034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4368 3.0071 1.4749 3.3776 -75.8530 -93.0921 -85.3816 5.1002 4.7254 -3.6947 8.9226 -8.3166 -0.6060 5.1002 4.7254 -3.6947 -45.8601 31.6799 20.4210 -33.2457 13.8149 6.2713 -6.2117 6.4275 23.7296 -20.0056 -2353.7904 -1135.9516 -666.9989 -17.8471 6.6636 30.4721 -65.4958 -45.8924 -42.7983 -608.4427 -548.0586 -290.6172 6.3168 5.0402 9.9385 0 -575.5486912 6.545E-9 2.453E-5 6.6336991,-6.1831596,-0.4505395,3.7918418,3.5131955,-2.7469161 C01 [X(C12H16N2)] -0.1718468 1.1830763 0.580253 @ -0.000023269 -0.000033070 0.000031210 0.000009971 -0.000017553 -0.000031117 0.000132030 -0.000060012 -0.000047306 -0.000006417 0.000017565 -0.000019236 -0.000004462 -0.000001721 0.000041890 -0.000066734 0.000050084 0.000013906 0.000016840 0.000021933 0.000000549 0.000008107 0.000008492 -0.000015447 -0.000041982 0.000013123 -0.000018227 0.000046647 -0.000010552 0.000012165 -0.000042820 0.000056509 0.000044067 0.000004906 -0.000017211 -0.000001595 -0.000015045 0.000016994 -0.000000203 0.000000858 -0.000007216 -0.000015534 -0.000021219 0.000003311 -0.000004465 0.000012027 -0.000002496 0.000004515 -0.000001692 0.000013028 0.000002051 0.000013077 -0.000011380 -0.000000578 -0.000006731 -0.000000902 0.000002620 0.000000675 -0.000001705 0.000012193 0.000001551 -0.000000203 0.000007401 -0.000004669 -0.000006066 0.000004341 -0.000005174 -0.000006618 0.000006293 -0.000018212 -0.000000918 0.000006785 0.000002255 -0.000017248 -0.000001683 0.000012462 -0.000011002 0.000001720 -0.000010952 0.000000455 -0.000019453 0.000000393 0.000003079 -0.000004138 0.000007591 -0.000003112 -0.000012636 -0.000000012 0.000004413 -0.000000088 172.1418 AuxInfo=1/0/N:7,8,4,5,14,12,13,9,10,11,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,13.1/rA:30NN1CCCC3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s6;s2s3;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000021177 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:7,8,4,5,14,12,13,9,10,11,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,13.1/rA:30NN1CCCC3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s6;s2s3;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30338.inp" -scrdir="/scratch/" chk=000021177-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 000021177 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 14 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 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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| 0.000214 0.000057 0.100033 0.031453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.267284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.2738627375 172 400 172 51 51 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 0 172.1418 AuxInfo=1/0/N:7,8,4,5,14,12,13,9,10,11,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,13.1/rA:30NN1CCCC3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s6;s2s3;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478525 0.000000 1.486623 2.692409 0.000000 1.494193 3.744147 2.492565 0.000000 1.491541 3.813838 2.492022 2.491528 0.000000 2.515028 3.616572 1.538782 3.066585 3.841320 0.000000 2.522231 5.254300 3.810034 1.539686 3.165036 4.205747 0.000000 2.536303 4.669003 3.085440 3.855455 1.539957 4.344378 4.395650 0.000000 2.973369 4.972287 2.535512 3.542189 4.287774 1.417670 4.223475 4.569577 0.000000 3.717656 3.655307 2.589664 3.950169 5.018358 1.414201 5.178696 5.608024 2.445195 0.000000 2.475759 1.194531 1.501749 3.004184 3.068668 2.527762 4.518564 3.859548 3.831059 2.883567 0.000000 4.334362 6.044965 3.843795 4.672848 5.685809 2.453507 5.203166 5.945076 1.410955 2.824356 4.980728 0.000000 4.877219 5.020889 3.881941 4.991279 6.257578 2.452768 6.006115 6.778038 2.822914 1.414571 4.297628 2.444394 0.000000 5.130778 6.069955 4.375689 5.299528 6.541890 2.838369 6.022007 6.924987 2.450309 2.451404 5.172940 1.415733 1.412567 0.000000 2.091624 3.184659 1.108002 3.414937 2.598267 2.145017 4.579872 2.593336 2.852697 3.201890 2.095328 4.154654 4.403761 4.789657 0.000000 2.161812 3.311318 2.958424 1.115965 2.690425 3.761989 2.190874 4.201969 4.494651 4.429651 2.916631 5.624634 5.575305 6.095262 3.875903 0.000000 2.107971 3.774546 2.537388 1.104646 3.406636 2.557952 2.162921 4.639595 3.083613 3.180449 3.019898 4.002968 4.079792 4.432320 3.592126 1.783763 0.000000 2.164428 3.186011 2.780524 2.868531 1.117594 4.268045 3.769134 2.190636 4.999461 5.234970 2.767134 6.389041 6.577717 7.074085 2.934291 2.627159 3.746309 0.000000 2.093159 4.666943 3.408233 2.580554 1.103835 4.598170 2.707083 2.160233 4.862854 5.798069 3.997235 6.205362 6.964819 7.143389 3.628087 2.756053 3.642187 1.781117 0.000000 2.770467 5.857513 3.964538 2.183316 3.582199 4.076059 1.103808 4.527666 3.727340 5.136595 4.962239 4.574639 5.781969 5.546346 4.630792 3.107736 2.508255 4.399636 3.199113 0.000000 2.842393 5.624424 4.289862 2.211519 2.934023 4.960903 1.104949 4.098488 4.984070 6.035088 4.951774 6.066886 6.958012 6.977141 4.896518 2.573593 3.103739 3.530055 2.135524 1.788777 0.000000 3.469825 5.727116 4.618063 2.179695 4.140411 4.864978 1.105498 5.455704 4.931455 5.627520 5.133904 5.738983 6.348604 6.403351 5.498143 2.513643 2.488552 4.581868 3.648840 1.793346 1.781573 0.000000 2.749608 5.436452 3.384244 4.057854 2.185492 4.336578 4.345137 1.104281 4.209048 5.702095 4.477950 5.499246 6.712831 6.632513 2.882144 4.649015 4.759151 3.109693 2.542152 4.209933 4.094658 5.448090 0.000000 2.916267 4.317972 2.903745 4.346961 2.216494 4.155584 5.154110 1.105305 4.534869 5.297087 3.540198 5.876288 6.484816 6.734116 2.101022 4.650444 4.966476 2.544613 3.101962 5.274219 5.009403 6.192662 1.792935 0.000000 3.473132 5.334316 4.111590 4.634384 2.177758 5.431341 5.020271 1.105076 5.663404 6.668573 4.690756 7.033046 7.867355 8.029229 3.621143 4.826745 5.528156 2.541834 2.449172 5.236130 4.502873 6.041482 1.792058 1.775111 0.000000 2.684193 5.352588 2.698627 3.442308 3.803306 2.168892 3.852628 3.919661 1.095435 3.430851 4.166962 2.186094 3.918089 3.448638 2.831966 4.475372 3.295227 4.691305 4.255114 3.231486 4.444610 4.706634 3.368947 4.058020 4.968768 0.000000 4.026950 2.946476 2.809782 4.182857 5.171771 2.178999 5.570547 5.855514 3.440219 1.096233 2.496388 3.920581 2.178539 3.442576 3.444005 4.389781 3.481887 5.151257 6.004724 5.728224 6.371252 5.956425 6.143546 5.467811 6.847606 4.335969 0.000000 4.997633 7.057603 4.709490 5.340002 6.273134 3.444529 5.605892 6.411373 2.174607 3.920192 5.956639 1.095842 3.438498 2.180984 4.924828 6.368438 4.752652 7.090514 6.681887 4.802920 6.418838 6.138574 5.797631 6.426443 7.459439 2.518644 5.016417 0.000000 5.817705 5.443688 4.763086 5.827579 7.174014 3.442349 6.884808 7.741222 3.918522 2.176235 4.918383 3.439308 1.095623 2.178770 5.294454 6.288229 4.865131 7.388708 7.899373 6.728882 7.861662 7.124064 7.742479 7.392880 8.815878 5.013639 2.502496 4.346855 0.000000 6.193328 7.094159 5.471270 6.293499 7.611393 3.934103 6.910025 7.968381 3.443525 3.444815 6.239583 2.183137 2.180074 1.095734 5.859339 7.095197 5.386509 8.163352 8.177874 6.366859 7.892129 7.211607 7.617486 7.778198 9.070901 4.356741 4.347660 2.515051 2.512711 0.000000 C12H16N2 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 0 172.1418 AuxInfo=1/0/N:7,8,4,5,14,12,13,9,10,11,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,11.3,13.1/rA:30NN1CCCC3CCC3C3C2C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s5;s6;s6;s2s3;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9542369 0.4634584 0.4057198 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= 6786 NPrTT= 34272 LenC2= 6394 LenP2D= 21619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.48D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.305041317366 -575.346541152383 -0.041499835017 -575.435737768533 -0.089196616150 -575.113435095737 0.322302672795 -575.525035278467 -0.411600182729 -575.547974436157 -0.022939157690 -575.548446267274 -0.000471831117 -575.548495608452 -0.000049341179 -575.548510671415 -0.000015062962 -575.548638598479 -0.000127927065 -575.548638690510 -0.000000092031 -575.548638746542 -0.000000056032 -575.548638853503 -0.000000106961 -575.548638895340 -0.000000041837 -575.548638896596 -0.000000001256 -575.548638896739 -0.000000000143 -575.548638896738 0.000000000001 -575.548638896746 -0.000000000008 -575.548638897 18 5.724296388510e+02 -3.044545064363e+03 1.042292923877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 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= 6.64D-15 1.08D-09 XBig12= 2.32D+02 7.28D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 9.10D+01 2.50D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 5.07D-01 5.30D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 1.42D-04 1.22D-03. 47 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 2.36D-08 3.38D-05. 3 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 2.28D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 8.03D-16 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.832 -5.454 140.303 -5.340 -15.004 103.064 267.551 -14.699 275.892 -11.816 -55.749 172.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.600S 2017-04-26T14:08:38.000+02:00 -14.01542 -14.00968 -9.97817 -9.94548 -9.92887 -9.92792 -9.92412 -9.91296 -9.91273 -9.91242 -9.91182 -9.90999 -9.89428 -9.88803 -0.86391 -0.83151 -0.78414 -0.71961 -0.69632 -0.68073 -0.66666 -0.63038 -0.57057 -0.55890 -0.54456 -0.52638 -0.47852 -0.46072 -0.44585 -0.43360 -0.40796 -0.40541 -0.39752 -0.39169 -0.38002 -0.37266 -0.35020 -0.34050 -0.33108 -0.32793 -0.32184 -0.31642 -0.31266 -0.30907 -0.30202 -0.29946 -0.29055 -0.28778 -0.23297 -0.22922 -0.18532 -0.04980 -0.04475 -0.01898 -0.01109 0.06434 0.07801 0.08588 0.08953 0.09646 0.10400 0.11456 0.12423 0.12635 0.12930 0.13441 0.13907 0.14724 0.15334 0.16008 0.16803 0.17380 0.17918 0.18003 0.18350 0.19133 0.20672 0.21266 0.22401 0.23051 0.23703 0.24930 0.25944 0.26797 0.27065 0.27383 0.28346 0.28847 0.29323 0.30356 0.31481 0.33458 0.33781 0.34472 0.34967 0.35397 0.36337 0.36819 0.38201 0.39362 0.39752 0.40198 0.41336 0.42026 0.42650 0.44006 0.44186 0.45563 0.47359 0.47767 0.48838 0.50943 0.52963 0.53723 0.54769 0.57155 0.59489 0.61323 0.62321 0.62472 0.64596 0.65907 0.69775 0.71482 0.72524 0.77127 0.79233 0.82701 0.87025 0.89246 0.91241 0.91946 0.93673 0.95307 0.96854 0.99681 1.01095 1.02050 1.02882 1.04748 1.05265 1.07616 1.09101 1.10012 1.11827 1.13137 1.14085 1.15377 1.18457 1.22138 1.26708 1.30188 1.33914 1.37318 1.38094 1.43795 1.49536 1.50766 22.31790 22.49317 22.53635 22.55044 22.55471 22.58456 22.62369 22.63778 22.64923 22.68069 22.69607 22.77404 31.49687 31.52793 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 N 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 H -0.125191 -0.017298 -0.165239 -0.325841 -0.320685 0.374989 -0.683191 -0.695912 -0.370784 -0.394615 -0.223908 -0.231291 -0.230044 -0.239200 0.258854 0.209919 0.235098 0.212473 0.209679 0.230109 0.207849 0.216705 0.227169 0.214442 0.223983 0.259270 0.254642 0.228022 0.229513 0.230482 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 N N C C C C C C C C C C C C -0.125191 -0.017298 0.093615 0.119176 0.101466 0.374989 -0.028528 -0.030317 -0.111514 -0.139973 -0.223908 -0.003269 -0.000531 -0.008717 0.00000 9.50238614e-02 -1.25468355e+00 4.28110973e-01 1.63832198e+02 -5.45356305e+00 1.40303286e+02 -5.33969821e+00 -1.50036332e+01 1.03064319e+02 -11.5149 -8.9205 -4.7050 -0.0005 -0.0005 -0.0004 23.8254 38.9886 49.2172 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 23.3784 38.9348 49.1579 80.4265 99.1532 115.0956 118.8665 200.2755 206.4135 222.2223 247.8746 288.0415 309.3882 360.7651 401.3564 404.8970 431.4395 459.9988 481.9507 613.0051 615.5470 649.1218 701.7931 724.7429 767.9400 800.4864 802.9632 836.2503 859.3504 909.7734 924.3355 943.5312 982.1352 984.0592 990.4510 999.3082 1027.5993 1060.5952 1074.4597 1084.3741 1087.5422 1115.5463 1153.5332 1172.0369 1185.3008 1193.8651 1199.1081 1253.6372 1276.8784 1293.7695 1319.9547 1327.7659 1367.5956 1374.0473 1383.1785 1389.5572 1390.2780 1436.4029 1468.1082 1469.3019 1473.7143 1480.3188 1481.6717 1485.9199 1492.4539 1594.2341 1612.9368 2160.6368 2887.7062 2903.7147 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