Gaussian 09 GINC-KIMIK2030 CBGUSER 000043356 EM64L-G09RevD.01 11-May-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 238.18329999999986 0 1 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21211.inp" -scrdir="/scratch/" chk=000043356.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 10 11 24 7 11 11 19 30 17 18 19 7 8 9 20 21 12 22 13 23 15 16 14 25 14 26 27 17 28 18 29 31 32 1.413 1.3866 1.0158 1.4566 1.297 1.4435 1.3427 1.0124 1.352 1.352 1.1604 1.5031 1.3891 1.3891 1.0986 1.0985 1.3949 1.0864 1.395 1.0864 1.3889 1.3889 1.3948 1.086 1.3948 1.0861 1.0861 1.3856 1.0848 1.3855 1.0814 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 7 11 11 19 17 7 7 8 2 2 2 6 6 20 6 6 12 6 6 13 1 1 15 1 1 2 8 8 14 9 9 14 12 12 13 10 10 17 10 10 18 4 4 15 4 4 16 1 1 1 2 3 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 24 24 11 19 30 30 18 8 9 9 6 20 21 20 21 21 12 22 22 13 23 23 15 16 16 2 3 3 14 25 25 14 26 26 13 27 27 17 28 28 18 29 29 15 31 31 16 32 32 129.594 112.0679 118.3091 117.624 117.1722 121.2657 121.3681 116.3659 119.5893 119.5849 120.8258 111.8587 110.8124 111.0642 108.0175 107.441 107.459 119.5907 121.0306 119.3785 119.5838 121.0479 119.3681 119.9979 120.0349 119.9671 126.4883 114.6069 118.8257 119.9924 120.0083 119.9993 119.9969 120.0015 120.0016 120.0104 120.0002 119.9894 117.789 121.8591 120.3519 117.7931 124.1313 118.045 124.0421 115.1719 120.786 124.0428 115.1395 120.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 3 3 19 19 5 5 4 4 -1 -2 180.51 estimate D2E/DX2|estimate D2E/DX2 179.9836 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 11 11 24 24 10 10 24 24 11 11 11 7 7 19 19 30 30 18 18 17 17 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 22 22 6 6 23 23 1 1 16 16 1 1 15 15 8 8 25 25 9 9 26 26 10 10 28 28 10 10 29 29 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 7 7 7 11 11 11 11 11 11 17 17 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 16 15 16 2 3 2 3 6 20 21 1 3 1 2 1 2 15 31 16 32 2 20 21 2 20 21 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 17 28 17 28 18 29 18 29 13 27 13 27 12 27 12 27 4 31 4 31 4 32 4 32 170.8216 -9.2135 -7.1542 172.8108 -20.4403 162.8544 157.4288 -19.2765 -177.6909 61.7107 -57.6529 -176.575 0.0057 -9.0517 173.9716 175.9444 -1.0323 0.0011 -179.9907 -0.0076 -179.5357 -90.0223 32.1898 147.8405 90.0006 -147.7873 -32.1367 -179.9783 0.1708 -0.0015 -179.8523 179.982 -0.1844 0.0052 179.8388 -0.0051 -179.9459 179.8482 -0.0926 -0.0023 179.9481 -179.8387 0.1116 179.9622 -0.0534 -0.0028 179.9816 -179.968 -2.0231 -0.003 177.9419 0.008 -179.9747 179.9488 -0.0339 -0.0043 179.9784 -179.9546 0.0281 0.0039 179.9953 -179.9808 0.0107 0.0086 179.5112 -178.064 1.4386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8593 LenP2D= 27832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.01D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00337 0.00713 0.01033 0.01242 0.01353 0.01618 0.01662 0.02013 0.02156 0.02157 0.02158 0.02158 0.02172 0.02192 0.02198 0.02223 0.02250 0.02258 0.02260 0.02291 0.02311 0.02374 0.02463 0.02971 0.03233 0.05115 0.06123 0.07305 0.07515 0.11387 0.13380 0.15435 0.15949 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16005 0.16031 0.16079 0.21125 0.22001 0.22003 0.22022 0.22108 0.22831 0.23274 0.23518 0.24162 0.24921 0.25052 0.25781 0.31235 0.32313 0.33628 0.33965 0.35231 0.35242 0.35265 0.35273 0.35327 0.35385 0.35417 0.35475 0.35580 0.37390 0.38027 0.41324 0.42301 0.42821 0.43569 0.44751 0.45061 0.45603 0.46497 0.46636 0.46924 0.47353 0.47431 0.47810 0.50540 0.53092 0.53981 0.56460 0.57615 0.72249 1.24568 RFO step: Lambda=-2.89491827D-08. 1 2 3 0.00102598 0.00000103 0.00000000 0.00000032 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.67295 2.63438 1.93576 2.80428 2.45888 2.75061 2.54865 1.92997 2.58602 2.58401 2.27084 2.87801 2.67653 2.67617 2.10611 2.10683 2.67043 2.07291 2.67083 2.07302 2.68911 2.68332 2.67269 2.07056 2.67236 2.07054 2.07059 2.66039 2.07270 2.66798 2.06075 2.07087 2.07129 2.24214 2.00993 2.03111 2.10454 2.18473 2.02523 2.07323 2.02538 2.10239 2.10339 2.07730 1.92972 1.92992 1.93517 1.89711 1.89612 1.87435 2.10462 2.08718 2.09135 2.10481 2.08722 2.09111 2.05062 2.17046 2.06211 2.17358 1.95952 2.15008 2.09531 2.09285 2.09503 2.09509 2.09292 2.09517 2.08923 2.09694 2.09702 2.07726 2.11339 2.09253 2.06005 2.09589 2.12724 2.16255 2.02298 2.09766 2.17902 2.01742 2.08674 3.09971 3.14073 -3.13960 0.00175 0.00218 -3.13966 -0.00605 3.13578 3.13535 -0.00599 -3.11085 1.07036 -1.00668 3.13865 -0.00322 -0.00994 3.13190 3.13131 -0.01004 0.00002 3.14158 0.00025 -3.14145 -1.53909 0.58236 2.61678 1.58747 -2.57426 -0.53985 3.12325 -0.00896 -0.00353 -3.13575 -3.12322 0.00908 0.00356 3.13585 0.00210 -3.14074 3.13429 -0.00855 -0.00215 3.14058 -3.13442 0.00831 3.14134 0.00002 -0.00002 -3.14134 -3.14109 0.00065 0.00026 -3.14119 -0.00063 3.13929 -3.14098 -0.00105 0.00066 -3.13927 3.14111 0.00118 -0.00013 3.14150 3.14120 -0.00036 -0.00039 3.14131 3.14106 -0.00043 0.00003 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00002 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0.00035 0.00037 2.67303 2.63427 1.93578 2.80430 2.45895 2.75065 2.54869 1.92993 2.58602 2.58401 2.27081 2.87806 2.67654 2.67615 2.10610 2.10681 2.67044 2.07291 2.67086 2.07302 2.68907 2.68329 2.67271 2.07056 2.67236 2.07054 2.07060 2.66041 2.07269 2.66802 2.06074 2.07087 2.07129 2.24216 2.00984 2.03119 2.10450 2.18456 2.02533 2.07330 2.02541 2.10234 2.10342 2.07732 1.92969 1.92984 1.93528 1.89709 1.89609 1.87441 2.10461 2.08720 2.09134 2.10481 2.08726 2.09108 2.05062 2.17040 2.06217 2.17353 1.95954 2.15011 2.09531 2.09286 2.09502 2.09509 2.09293 2.09517 2.08923 2.09694 2.09702 2.07723 2.11340 2.09255 2.06003 2.09599 2.12717 2.16254 2.02295 2.09770 2.17899 2.01742 2.08678 3.09945 3.14081 -3.13823 0.00335 0.00229 -3.13932 -0.00761 3.13424 3.13507 -0.00627 -3.11120 1.07012 -1.00701 3.13859 -0.00329 -0.01092 3.13092 3.13050 -0.01084 -0.00010 3.14140 0.00027 -3.14145 -1.53722 0.58409 2.61854 1.58939 -2.57248 -0.53803 3.12332 -0.00889 -0.00352 -3.13572 -3.12328 0.00903 0.00355 3.13586 0.00209 -3.14074 3.13427 -0.00856 -0.00215 3.14058 -3.13443 0.00830 -3.14155 0.00046 0.00005 -3.14112 -3.14148 0.00003 0.00010 -3.14158 -0.00063 3.13929 -3.14099 -0.00106 0.00066 -3.13927 3.14111 0.00119 -0.00005 -3.14155 3.14113 -0.00037 -0.00027 3.14145 3.14140 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.004042 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 15 16 16 17 18 10 11 24 7 11 11 19 30 17 18 19 7 8 9 20 21 12 22 13 23 15 16 14 25 14 26 27 17 28 18 29 31 32 1.4145 1.3941 1.0244 1.484 1.3012 1.4556 1.3487 1.0213 1.3685 1.3674 1.2017 1.523 1.4164 1.4162 1.1145 1.1149 1.4131 1.0969 1.4133 1.097 1.423 1.42 1.4143 1.0957 1.4142 1.0957 1.0957 1.4078 1.0968 1.4118 1.0905 1.0959 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 7 11 11 19 17 7 7 8 2 2 2 6 6 20 6 6 12 6 6 13 1 1 15 1 1 2 8 8 14 9 9 14 12 12 13 10 10 17 10 10 18 4 4 15 4 4 16 1 1 1 2 3 3 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 24 24 11 19 30 30 18 8 9 9 6 20 21 20 21 21 12 22 22 13 23 23 15 16 16 2 3 3 14 25 25 14 26 26 13 27 27 17 28 28 18 29 29 15 31 31 16 32 32 128.4653 115.1606 116.374 120.5813 125.1757 116.0369 118.7874 116.0458 120.4581 120.5156 119.0208 110.5647 110.5762 110.8769 108.6965 108.6398 107.3925 120.5856 119.5864 119.8258 120.5969 119.589 119.812 117.4916 124.3585 118.1499 124.5372 112.2722 123.1906 120.0525 119.9113 120.0361 120.04 119.9155 120.0445 119.7039 120.1456 120.1505 119.0183 121.0886 119.8931 118.0322 120.0859 121.8818 123.905 115.9081 120.1869 124.8487 115.5898 119.5614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 3 19 5 4 -1 177.6004 -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 11 11 24 24 10 10 24 24 11 11 11 7 7 19 19 30 30 18 18 17 17 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 22 22 6 6 23 23 1 1 16 16 1 1 15 15 8 8 25 25 9 9 26 26 10 10 28 28 10 10 29 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 10 10 11 11 11 11 7 7 7 11 11 11 11 11 11 17 17 18 18 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 15 16 15 16 2 3 2 3 6 20 21 1 3 1 2 1 2 15 31 16 32 2 20 21 2 20 21 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 17 28 17 28 18 29 18 29 13 27 13 27 12 27 12 27 4 31 4 31 4 32 4 -179.8858 0.1003 0.1246 -179.8893 -0.3469 179.6672 179.6426 -0.3433 -178.2389 61.3273 -57.6784 179.8312 -0.1844 -0.5693 179.4446 179.411 -0.5751 0.0012 179.9994 0.0141 -179.9918 -88.1835 33.367 149.9303 90.9553 -147.4943 -30.9309 178.949 -0.5135 -0.2025 -179.665 -178.947 0.52 0.204 179.6711 0.1202 -179.951 179.5815 -0.4898 -0.1232 179.9421 -179.5891 0.4762 -180.0142 0.0012 -0.0011 -179.9857 -179.9713 0.0371 0.0146 -179.977 -0.0363 179.8683 -179.965 -0.0604 0.0377 -179.8668 179.9724 0.0678 -0.0073 -180.0055 179.9775 -0.0207 -0.0223 179.9838 179.9692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396655 0.000000 2.381833 2.360336 0.000000 4.205040 5.354101 6.491311 0.000000 3.325870 4.650347 2.503010 7.132658 0.000000 4.848415 2.451775 4.165084 7.198999 6.657114 0.000000 3.688287 1.456562 2.668468 6.764704 5.165808 1.503109 0.000000 5.564338 3.278451 5.020493 7.709460 7.505103 1.389149 2.500227 0.000000 5.569038 3.278149 4.974461 7.461719 7.370214 1.389074 2.500107 2.415960 0.000000 1.412994 3.082100 3.739062 2.792047 4.527341 5.392003 4.523434 6.048071 5.945816 0.000000 1.386623 1.297023 1.443458 5.199980 3.416843 3.649958 2.357065 4.465464 4.440069 2.533131 0.000000 6.790558 4.507281 6.375990 8.427707 8.868277 2.406109 3.782098 1.394944 2.789849 7.108566 5.753752 0.000000 6.794398 4.507039 6.339825 8.201632 8.754444 2.406014 3.782011 2.789697 1.395006 7.021742 5.734059 2.415967 0.000000 7.328693 5.009612 6.938638 8.656709 9.423357 2.778127 4.281236 2.415863 2.416015 7.542650 6.290687 1.394761 1.394811 0.000000 2.426529 4.420814 4.781361 2.417634 4.982640 6.738468 5.857122 7.301965 7.317925 1.388916 3.751432 8.341580 8.355524 8.821934 0.000000 2.426963 2.995499 4.369393 2.417557 5.591440 4.903341 4.380330 5.585160 5.219943 1.388894 3.000452 6.454486 6.141135 6.702058 2.405255 0.000000 3.676260 5.353524 6.048784 1.351987 6.315293 7.487308 6.808952 8.000409 7.930358 2.375555 4.902536 8.886441 8.823385 9.267583 1.385560 2.728737 0.000000 3.676485 4.308351 5.743342 1.351975 6.784692 5.970797 5.649667 6.547547 6.145117 2.375516 4.380712 7.231531 6.869224 7.379046 2.728774 1.385477 2.297654 0.000000 2.641923 3.551128 1.342664 6.722685 1.160371 5.500319 4.007100 6.351298 6.248638 3.984575 2.378324 7.711736 7.627431 8.269651 4.722987 4.900682 6.060637 6.193899 0.000000 4.004647 2.113172 2.649935 7.404789 5.081749 2.118414 1.098564 2.609529 3.328719 5.012445 2.692700 3.976203 4.481182 4.737545 6.250395 5.093631 7.304328 6.388799 3.944248 0.000000 4.016837 2.116222 2.596555 7.219060 4.946043 2.110877 1.098491 3.323059 2.598969 4.927287 2.669621 4.473696 3.965592 4.728001 6.269838 4.803995 7.252573 6.090388 3.833331 1.771338 0.000000 5.417600 3.361179 4.867467 7.788366 7.265819 2.160046 2.717534 1.086360 3.404551 5.993320 4.382016 2.147767 3.876010 3.396126 7.155371 5.738593 7.931383 6.742010 6.143610 2.431157 3.675380 0.000000 5.426413 3.360894 4.782771 7.345355 7.015533 2.160192 2.717684 3.404713 1.086400 5.808068 4.336010 3.876198 2.147743 3.396225 7.184492 5.088523 7.804924 6.028548 5.953209 3.678399 2.421163 4.309385 0.000000 1.015794 3.252240 2.530657 4.682085 2.688252 5.676223 4.404538 6.346670 6.463867 2.026547 2.071347 7.624699 7.722523 8.234763 2.506264 3.282852 3.881309 4.399865 2.294352 4.539581 4.667820 6.088281 6.304598 0.000000 7.496262 5.314882 7.145292 9.011068 9.608592 3.391360 4.652846 2.154211 3.875869 7.787383 6.521183 1.086020 3.400092 2.153952 8.945560 7.174476 9.456556 7.883661 8.463520 4.675687 5.420888 2.471042 4.962213 8.289017 0.000000 7.502549 5.314619 7.087901 8.632203 9.421168 3.391340 4.652805 3.875832 2.154289 7.646109 6.490353 3.400207 1.086135 2.154115 8.968789 6.667454 9.351068 7.284747 8.326605 5.427595 4.664771 4.962140 2.470897 8.448646 4.297018 0.000000 8.349390 6.062456 8.023796 9.389695 10.506490 3.864228 5.367337 3.400143 3.400206 8.482970 7.350588 2.154028 2.153958 1.086101 9.731085 7.567833 10.086701 8.123583 9.353710 5.801899 5.792094 4.291409 4.291348 9.269353 2.480815 2.480781 0.000000 2.685029 4.942891 4.837271 3.386417 4.571480 7.343817 6.315072 7.882000 8.030359 2.167111 4.062986 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2.061958 7.678191 6.040812 5.970915 6.593018 6.017296 3.372033 5.071629 7.085818 6.553453 7.067277 3.813062 2.153422 3.261338 1.085080 7.020249 6.800634 6.397404 6.922416 5.913467 5.376580 7.736821 6.851699 7.707063 4.896613 2.450017 7.084402 4.117125 0.000000 0.4871961 0.2119644 0.1575851 -10.04022 -9.99275 -9.97327 -9.94703 -9.93333 -9.92846 -9.91739 -9.91647 -9.90802 -9.90770 -9.90736 -9.90696 -9.90676 -9.90433 -0.96746 -0.89844 -0.87642 -0.86449 -0.84712 -0.79421 -0.74590 -0.71487 -0.70299 -0.68704 -0.65340 -0.61676 -0.60167 -0.59052 -0.55857 -0.55792 -0.54538 -0.52884 -0.49889 -0.47243 -0.45874 -0.44715 -0.43496 -0.42794 -0.42127 -0.41368 -0.39608 -0.39035 -0.38700 -0.38009 -0.37803 -0.37508 -0.34423 -0.33747 -0.33371 -0.32698 -0.32363 -0.31005 -0.30939 -0.29415 -0.24769 -0.24525 -0.23521 -0.23233 -0.22587 -0.21068 -0.19585 -0.06424 -0.04590 -0.04243 -0.04129 -0.03595 -0.02189 0.01124 0.03348 0.04081 0.07957 0.09085 0.09219 0.09789 0.10099 0.11012 0.12293 0.12954 0.13787 0.13845 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0.17208 1.17438 0.81410 0.75643 0.50502 0.86414 0.82033 0.93980 0.11255 0.14900 0.10063 1.17438 0.81410 0.75642 0.50437 0.86212 0.82238 0.93986 0.09491 0.16564 0.10138 1.17438 0.81413 0.75626 0.51542 0.87600 0.83079 0.91811 0.18157 0.20495 -0.03191 1.17425 0.81409 0.74698 0.52545 0.90817 0.93730 0.82903 0.07324 0.12954 0.24168 1.17427 0.81403 0.75360 0.51107 0.95275 0.91195 0.80457 0.16541 -0.03721 0.21643 1.17439 0.81415 0.77048 0.46442 0.93315 0.89328 0.77733 0.15173 0.14834 0.20124 1.17439 0.81409 0.76849 0.49763 0.87286 0.95039 0.77955 0.13141 0.17229 0.20592 1.17436 0.81421 0.77220 0.20536 0.90812 0.87091 0.83635 0.17805 0.19586 0.19060 0.51851 0.25620 0.51881 0.26440 0.52054 0.23993 0.52075 0.24032 0.49416 0.17169 0.52058 0.24593 0.52058 0.24615 0.52020 0.24394 0.51707 0.24679 0.50995 0.19649 0.48399 0.12986 0.52148 0.23031 0.52169 0.23168 -3.8648 -2.7933 0.6278 4.8097 -112.1693 -125.6949 -105.9386 -1.3149 6.2807 -3.4046 2.4317 -11.0940 8.6623 -1.3149 6.2807 -3.4046 -20.5272 -9.3134 -0.2650 -114.5413 35.6748 35.5626 -20.0247 0.9899 4.3600 -1.6515 -5961.9526 -2919.4859 -392.7283 -194.9196 99.3377 78.0666 -26.6998 -14.9673 1.9933 -1790.3252 -1034.2179 -491.9879 1.3206 46.1983 -21.2873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386051 0.000000 2.366465 2.425971 0.000000 4.276011 5.385173 6.594670 0.000000 3.509252 4.814256 2.549806 7.482320 0.000000 4.853675 2.471708 4.357248 7.100367 6.905947 0.000000 3.740012 1.483961 2.853597 6.800895 5.402486 1.522976 0.000000 5.571861 3.308058 5.227426 7.409821 7.734766 1.416359 2.551942 0.000000 5.585298 3.333375 5.201540 7.470248 7.693107 1.416169 2.552510 2.440850 0.000000 1.414465 3.011822 3.742762 2.863520 4.788943 5.273655 4.494145 5.850373 5.884606 0.000000 1.394054 1.301184 1.455562 5.295291 3.574323 3.697103 2.420735 4.517542 4.520835 2.529274 0.000000 6.780951 4.548797 6.598968 8.040506 9.118020 2.457607 3.853562 1.413129 2.822505 6.876840 5.810859 0.000000 6.792221 4.567506 6.578674 8.096449 9.082863 2.457763 3.854192 2.822754 1.413340 6.906219 5.813648 2.445872 0.000000 7.319639 5.068299 7.181623 8.367465 9.723470 2.842099 4.364964 2.449295 2.449175 7.353441 6.364553 1.414325 1.414154 0.000000 2.425691 4.414876 4.753745 2.450299 5.140380 6.695384 5.890518 7.237178 7.269358 1.423015 3.765031 8.229403 8.257936 8.699774 0.000000 2.506794 2.942513 4.507151 2.463598 6.015184 4.706011 4.338296 5.142053 5.199216 1.419953 3.084056 5.959690 6.009330 6.355390 2.438813 0.000000 3.713588 5.379896 6.077113 1.368464 6.540221 7.438767 6.859303 7.865520 7.910798 2.439370 4.960326 8.685863 8.727102 9.090832 1.407818 2.775917 0.000000 3.759158 4.312610 5.893344 1.367398 7.213728 5.806727 5.649000 6.095172 6.163020 2.427729 4.486861 6.690286 6.752394 7.001175 2.754834 1.411834 2.320721 0.000000 2.767272 3.670649 1.348686 6.987403 1.201677 5.705673 4.200832 6.550678 6.514423 4.160147 2.489866 7.930637 7.900886 8.527258 4.822170 5.225491 6.222982 6.523582 0.000000 4.097402 2.146343 2.850647 7.383119 5.289496 2.156333 1.114505 2.683812 3.395852 4.981048 2.767957 4.070644 4.572762 4.843560 6.326827 4.957571 7.360758 6.281059 4.119398 0.000000 4.084117 2.150412 2.807963 7.393157 5.237605 2.155878 1.114886 3.403647 2.673022 4.979165 2.749598 4.578087 4.063510 4.842967 6.322214 4.968323 7.362634 6.295675 4.069876 1.796643 0.000000 5.427724 3.373647 5.043842 7.415004 7.438669 2.177967 2.753474 1.096938 3.435393 5.766274 4.415772 2.177647 3.919673 3.441951 7.104483 5.189553 7.780323 6.172334 6.296416 2.488960 3.740639 0.000000 5.452403 3.417864 4.996149 7.522244 7.361547 2.177870 2.754557 3.435492 1.096993 5.828080 4.421928 3.919480 2.177735 3.441803 7.162852 5.290068 7.861721 6.291199 6.229278 3.727865 2.468751 4.342312 0.000000 1.024362 3.263435 2.438852 4.765707 2.735273 5.726441 4.483741 6.465510 6.468923 2.069316 2.064325 7.722020 7.725089 8.284068 2.529176 3.381872 3.931890 4.496454 2.293216 4.717162 4.697097 6.256064 6.262497 0.000000 7.481902 5.355339 7.361958 8.506552 9.832080 3.447918 4.728214 2.177538 3.918189 7.514736 6.572665 1.095691 3.439925 2.179957 8.818160 6.564140 9.203547 7.188369 8.664720 4.773769 5.531024 2.505096 5.015165 8.413257 0.000000 7.499849 5.383394 7.329425 8.600161 9.773875 3.448020 4.728987 3.918428 2.177764 7.562271 6.576859 3.440000 1.095681 2.179884 8.865236 6.643904 9.272427 7.290677 8.616087 5.522806 4.763118 5.015348 2.505170 8.418058 4.347248 0.000000 8.334984 6.128109 8.273832 9.049940 10.813259 3.937808 5.460667 3.442801 3.442788 8.277824 7.427878 2.181146 2.181045 1.095710 9.586976 7.193731 9.874294 7.696919 9.618389 5.918207 5.917639 4.347397 4.347360 9.314638 2.513033 2.513078 0.000000 2.661080 4.950206 4.742235 3.426470 4.569165 7.353745 6.373194 7.954178 7.974674 2.199970 4.052716 9.039281 9.057531 9.547576 1.096824 3.445793 2.173501 3.850746 4.500567 6.717368 6.705813 7.760392 7.797884 2.315257 9.643257 9.673433 10.477517 0.000000 2.773965 2.239447 4.271450 3.444293 6.176832 3.658934 3.475667 4.094686 4.161257 2.181271 2.821116 4.900000 4.956038 5.285811 3.433848 1.090502 3.866149 2.192901 5.228115 4.163012 4.179979 4.242186 4.356068 3.776571 5.557677 5.645125 6.154101 4.361276 0.000000 3.284733 2.621778 1.021297 7.404291 3.184684 3.980175 2.469920 4.869015 4.835594 4.597771 2.113470 6.240890 6.215038 6.816003 5.704402 5.174274 6.990154 6.584223 2.046610 2.294566 2.248480 4.715494 4.654036 3.455653 7.017322 6.976262 7.910447 5.749907 4.750819 0.000000 4.598713 6.426876 6.927347 2.093817 7.070042 8.528622 7.910154 8.950556 8.993400 3.438183 5.913798 9.767060 9.806547 10.172498 2.175852 3.871469 1.095858 3.300616 6.913094 8.383292 8.383255 8.836552 8.913759 4.635932 10.261302 10.327819 10.939121 2.505481 4.961474 7.880032 0.000000 4.667858 4.767940 6.639432 2.089472 8.167189 5.822009 5.948665 5.974587 6.056054 3.425470 5.192815 6.343289 6.420316 6.559460 3.850568 2.172923 3.298737 1.096082 7.398394 6.621109 6.642227 6.145725 6.286118 5.484711 6.775706 6.903293 7.132683 4.946021 2.528711 7.227842 4.174014 0.000000 0.4465579 0.2187064 0.1551209 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= 209 209 210 210 210 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8583 LenP2D= 27714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -813.572036625857 -813.467684496737 0.104352129120 -813.821567156742 -0.353882660005 -813.870998065747 -0.049430909005 -813.896126019282 -0.025127953536 -813.900543967658 -0.004417948376 -813.900801174893 -0.000257207235 -813.900817156894 -0.000015982001 -813.900822219241 -0.000005062347 -813.900899821153 -0.000077601912 -813.900899630676 0.000000190477 -813.900900138268 -0.000000507593 -813.900900228648 -0.000000090380 -813.900900250522 -0.000000021873 -813.900900251797 -0.000000001276 -813.900900251914 -0.000000000116 -813.900900251904 0.000000000010 -813.900900252 17 8.110429208671e+02 -4.397421994647e+03 1.520228378045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52051868e+00 -1.09897840e+00 2.46979010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011812931 -0.000654294 0.000179277 0.008536409 0.018291431 0.001932361 0.030446095 0.006518852 0.001022329 0.006662201 0.014745588 0.000212596 0.075023071 -0.042506815 -0.009080302 0.017160425 -0.013058536 0.000722296 -0.006017831 0.001909255 -0.003176815 -0.004427831 0.001448532 0.011654760 -0.003028061 0.003414114 -0.011725999 -0.029056622 -0.024217738 -0.000042014 -0.020310299 -0.003054818 0.004883333 -0.005025255 0.003197630 0.011081408 -0.003707164 0.004904015 -0.011108277 -0.010279215 0.008227009 -0.000028830 0.011156070 -0.008981721 0.006514336 -0.013924456 0.011832426 -0.011785585 0.012034042 0.011635424 0.000901972 0.001506403 0.013768612 -0.004249293 -0.071710366 0.021540427 0.006208702 -0.000265461 -0.007043324 0.007991422 -0.000170034 -0.007247721 -0.009357818 0.003824238 -0.003253533 0.004814326 0.004267521 -0.002740598 -0.004918606 0.000902821 -0.010254453 0.000779774 -0.003101355 0.001727308 0.005663145 -0.002485934 0.002501102 -0.005646248 -0.005321435 0.004033843 -0.000021704 0.004444774 -0.005297384 0.003025806 -0.006068124 -0.006338895 0.003366559 -0.004986425 -0.000204774 0.000829503 0.007458390 0.000459940 0.002424769 -0.005349524 0.004699096 -0.003067182 0.075023071 0.014521167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -813.922006502945 -813.922029576229 -0.000023073284 -813.922029535077 0.000000041152 -813.922029643418 -0.000000108341 -813.922029691004 -0.000000047586 -813.922029696593 -0.000000005589 -813.922029696949 -0.000000000355 -813.922029696993 -0.000000000045 -813.922029696972 0.000000000021 -813.922029697 9 8.098785227743e+02 -4.365289514081e+03 1.504876609487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15904 0.83124 0.81572 0.74992 0.96991 0.97769 1.19658 0.12075 0.17807 0.47755 1.15968 0.83040 0.87314 0.73449 0.88569 1.11056 0.94572 -0.06406 0.31774 0.30092 1.15904 0.83132 0.81805 0.70358 0.97031 0.95515 1.22231 0.14958 0.13901 0.48428 1.15981 0.83031 0.89443 0.74531 0.94557 1.13617 0.82785 -0.06932 0.25716 0.29101 1.16048 0.82958 0.95441 0.76734 0.95488 0.83317 0.90574 0.18168 0.19101 0.26072 1.17440 0.81392 0.75719 0.38858 0.83898 0.81969 0.91997 0.00707 0.00700 -0.22601 1.17429 0.81418 0.72698 0.74719 0.81962 0.88489 0.94856 0.06205 0.20071 0.25201 1.17440 0.81405 0.75394 0.54736 0.84729 0.83232 0.92850 0.15131 0.17589 0.17014 1.17441 0.81405 0.75383 0.54829 0.84808 0.83349 0.92636 0.15692 0.18514 0.16009 1.17442 0.81415 0.77123 0.27858 0.94979 0.82439 0.78943 -0.16501 -0.09906 0.19609 1.17442 0.81443 0.78382 0.15963 0.89640 0.79304 0.84440 -0.02094 0.06867 0.17204 1.17442 0.81414 0.75618 0.51833 0.84262 0.82713 0.93230 0.12529 0.14816 0.08838 1.17442 0.81414 0.75621 0.51825 0.84188 0.82609 0.93410 0.12079 0.14054 0.10019 1.17443 0.81417 0.75614 0.53296 0.85425 0.83684 0.90928 0.18807 0.19913 -0.03124 1.17432 0.81411 0.74656 0.55256 0.90416 0.93328 0.79945 0.06558 0.11964 0.26644 1.17434 0.81405 0.75315 0.54540 0.96790 0.89762 0.76833 0.18035 -0.06595 0.23942 1.17444 0.81418 0.76949 0.48274 0.94214 0.88733 0.74918 0.12962 0.13977 0.22284 1.17444 0.81412 0.76744 0.51566 0.88520 0.94987 0.74144 0.10221 0.16719 0.22955 1.17442 0.81428 0.77755 0.22526 0.89145 0.86057 0.82063 0.16677 0.19592 0.19685 0.51103 0.26735 0.51133 0.27176 0.51586 0.25218 0.51592 0.25324 0.49070 0.17529 0.51578 0.25581 0.51578 0.25581 0.51561 0.25316 0.51294 0.26095 0.50198 0.17851 0.48436 0.13625 0.51640 0.24291 0.51621 0.24426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.476458 -0.094289 -0.432622 -0.018296 -0.039020 0.499208 -0.630467 -0.395191 -0.400650 0.465968 0.314082 -0.226956 -0.226635 -0.234031 -0.376109 -0.274613 -0.311721 -0.347112 -0.123692 0.221616 0.216910 0.231964 0.230835 0.334005 0.228409 0.228410 0.231233 0.226107 0.319515 0.379387 0.240692 0.239523 0.00000 -1.58401028e+00 -1.07321733e+00 -2.34100128e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0262 -2.7278 -0.0595 4.8636 -111.7052 -126.8638 -108.2161 -1.4230 0.0755 -0.3057 3.8898 -11.2688 7.3790 -1.4230 0.0755 -0.3057 -4.9202 2.4571 -8.8380 -129.3472 49.4944 -1.9489 -26.5678 0.2178 -4.3110 -0.5705 -5797.5540 -3309.4368 -354.3609 -49.9375 -73.9305 213.7305 -11.2221 -82.9190 -9.3519 -1827.0500 -1023.8990 -547.5090 -8.0612 -38.3977 3.7920 0 -813.9220297 3.819E-9 1.772E-5 2.8919839,-8.3780697,5.4860859,-1.0579346,0.0561225,-0.2272663 C01[X(C14H13N5)] -1.5840103 -1.0732173 -0.02341 @ -0.000060762 -0.000057436 0.000051814 -0.000035292 0.000015057 0.000018505 -0.000028163 -0.000011439 -0.000008197 0.000011077 -0.000006091 -0.000003338 0.000013916 -0.000004186 -0.000004347 -0.000014046 0.000015122 -0.000026663 0.000040712 -0.000005540 0.000011205 0.000009571 0.000007636 0.000010459 0.000006023 -0.000021751 0.000011599 0.000016864 0.000051364 -0.000030111 0.000063820 0.000016646 -0.000000868 0.000003303 -0.000000101 0.000008723 -0.000011111 0.000012764 -0.000002763 -0.000001069 0.000004469 -0.000010501 -0.000011467 -0.000029888 0.000002473 -0.000006109 -0.000042546 0.000003672 0.000004587 0.000018048 0.000003634 -0.000003906 0.000016870 0.000004569 -0.000001898 -0.000003352 0.000009701 0.000001543 -0.000000853 -0.000005900 -0.000016419 -0.000002047 -0.000013764 0.000000391 0.000003782 0.000000827 -0.000001486 0.000002504 -0.000005493 0.000011230 0.000001141 -0.000010090 -0.000000964 0.000004019 0.000001101 -0.000000004 0.000003200 -0.000002663 -0.000001307 0.000004783 -0.000001073 0.000001953 -0.000003349 -0.000000975 -0.000000714 0.000007490 -0.000006110 0.000003965 0.000005102 -0.000003081 0.000003286 -0.000002064 -0.000003464 0.000002477 0.000000648 0.000001120 238.18329999999986 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000043356 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21996.inp" -scrdir="/scratch/" chk=000043356-Freq.chk nprocshared=4 mem=7GB #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 000043356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000037 0.086787 0.030449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.396899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.6123382556 216 508 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386050 0.000000 2.366466 2.425971 0.000000 4.276010 5.385172 6.594670 0.000000 3.509253 4.814256 2.549805 7.482321 0.000000 4.853674 2.471707 4.357248 7.100366 6.905946 0.000000 3.740012 1.483962 2.853598 6.800895 5.402486 1.522975 0.000000 5.571860 3.308058 5.227426 7.409820 7.734765 1.416359 2.551942 0.000000 5.585298 3.333375 5.201541 7.470248 7.693107 1.416169 2.552510 2.440849 0.000000 1.414464 3.011821 3.742762 2.863520 4.788944 5.273654 4.494145 5.850373 5.884606 0.000000 1.394054 1.301184 1.455562 5.295291 3.574323 3.697103 2.420735 4.517542 4.520836 2.529274 0.000000 6.780951 4.548797 6.598968 8.040506 9.118020 2.457607 3.853562 1.413128 2.822505 6.876840 5.810860 0.000000 6.792221 4.567506 6.578674 8.096449 9.082862 2.457763 3.854191 2.822754 1.413340 6.906219 5.813648 2.445873 0.000000 7.319639 5.068300 7.181624 8.367465 9.723470 2.842100 4.364965 2.449295 2.449175 7.353441 6.364554 1.414326 1.414154 0.000000 2.425691 4.414875 4.753745 2.450300 5.140381 6.695383 5.890518 7.237178 7.269358 1.423015 3.765031 8.229403 8.257936 8.699775 0.000000 2.506794 2.942512 4.507152 2.463597 6.015185 4.706011 4.338296 5.142053 5.199216 1.419953 3.084056 5.959691 6.009330 6.355390 2.438813 0.000000 3.713587 5.379896 6.077113 1.368464 6.540221 7.438766 6.859304 7.865520 7.910798 2.439370 4.960326 8.685863 8.727102 9.090833 1.407818 2.775917 0.000000 3.759158 4.312609 5.893345 1.367398 7.213729 5.806727 5.649000 6.095172 6.163020 2.427729 4.486861 6.690286 6.752393 7.001175 2.754834 1.411833 2.320721 0.000000 2.767272 3.670650 1.348686 6.987403 1.201677 5.705673 4.200833 6.550678 6.514424 4.160147 2.489867 7.930637 7.900886 8.527259 4.822170 5.225492 6.222982 6.523582 0.000000 4.097402 2.146343 2.850647 7.383118 5.289496 2.156333 1.114505 2.683813 3.395852 4.981048 2.767957 4.070644 4.572762 4.843561 6.326827 4.957571 7.360758 6.281060 4.119398 0.000000 4.084117 2.150413 2.807964 7.393157 5.237606 2.155878 1.114887 3.403647 2.673022 4.979166 2.749599 4.578087 4.063509 4.842968 6.322214 4.968324 7.362635 6.295675 4.069877 1.796643 0.000000 5.427723 3.373647 5.043842 7.415004 7.438668 2.177966 2.753473 1.096938 3.435392 5.766273 4.415772 2.177647 3.919673 3.441952 7.104483 5.189553 7.780323 6.172334 6.296416 2.488960 3.740639 0.000000 5.452403 3.417865 4.996149 7.522243 7.361547 2.177869 2.754557 3.435492 1.096994 5.828080 4.421928 3.919480 2.177735 3.441803 7.162852 5.290068 7.861720 6.291199 6.229278 3.727865 2.468751 4.342312 0.000000 1.024362 3.263435 2.438852 4.765707 2.735274 5.726441 4.483741 6.465509 6.468923 2.069317 2.064325 7.722020 7.725089 8.284068 2.529176 3.381873 3.931889 4.496455 2.293216 4.717161 4.697097 6.256064 6.262497 0.000000 7.481902 5.355339 7.361959 8.506552 9.832080 3.447918 4.728214 2.177538 3.918189 7.514736 6.572665 1.095691 3.439925 2.179957 8.818160 6.564140 9.203547 7.188369 8.664720 4.773769 5.531024 2.505096 5.015166 8.413257 0.000000 7.499849 5.383395 7.329426 8.600161 9.773875 3.448021 4.728987 3.918428 2.177764 7.562272 6.576860 3.440000 1.095681 2.179884 8.865237 6.643905 9.272427 7.290677 8.616088 5.522807 4.763118 5.015348 2.505170 8.418058 4.347249 0.000000 8.334983 6.128109 8.273833 9.049940 10.813259 3.937808 5.460666 3.442800 3.442788 8.277824 7.427878 2.181147 2.181045 1.095709 9.586976 7.193731 9.874294 7.696919 9.618389 5.918207 5.917639 4.347397 4.347360 9.314637 2.513033 2.513078 0.000000 2.661080 4.950205 4.742235 3.426470 4.569166 7.353744 6.373194 7.954177 7.974674 2.199970 4.052715 9.039281 9.057531 9.547576 1.096824 3.445793 2.173501 3.850746 4.500567 6.717368 6.705813 7.760392 7.797884 2.315257 9.643257 9.673433 10.477516 0.000000 2.773965 2.239447 4.271450 3.444293 6.176832 3.658934 3.475667 4.094685 4.161257 2.181270 2.821115 4.900001 4.956038 5.285812 3.433848 1.090502 3.866149 2.192901 5.228115 4.163012 4.179979 4.242186 4.356069 3.776571 5.557677 5.645126 6.154101 4.361275 0.000000 3.284733 2.621779 1.021296 7.404290 3.184683 3.980175 2.469920 4.869015 4.835594 4.597771 2.113470 6.240890 6.215038 6.816004 5.704402 5.174274 6.990154 6.584223 2.046610 2.294566 2.248480 4.715494 4.654037 3.455652 7.017323 6.976263 7.910447 5.749907 4.750819 0.000000 4.598713 6.426875 6.927347 2.093818 7.070043 8.528622 7.910154 8.950556 8.993401 3.438183 5.913797 9.767061 9.806547 10.172499 2.175852 3.871469 1.095858 3.300616 6.913094 8.383292 8.383255 8.836553 8.913759 4.635933 10.261302 10.327819 10.939122 2.505481 4.961474 7.880032 0.000000 4.667858 4.767939 6.639432 2.089472 8.167190 5.822009 5.948665 5.974586 6.056054 3.425470 5.192814 6.343290 6.420316 6.559460 3.850568 2.172923 3.298737 1.096082 7.398394 6.621109 6.642228 6.145725 6.286118 5.484711 6.775706 6.903293 7.132683 4.946021 2.528711 7.227842 4.174014 0.000000 C14H13N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:14,12,13,8,9,15,16,17,18,7,19,6,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.1,16.2,17.2/rA:32NN2NN2N1C3CC3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s1;s1s2s3;s8;s9;s12s13;s10;s10;s4s15;s4s16;s3s5;s7;s7;s8;s9;s1;s12;s13;s14;s15;s16;s3;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465579 0.2187064 0.1551209 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= 9870 NPrTT= 51159 LenC2= 8583 LenP2D= 27714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.13D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -813.616093282906 -813.465366322513 0.150726960393 -813.841013806210 -0.375647483697 -813.902801573041 -0.061787766831 -813.916366634355 -0.013565061314 -813.921646496616 -0.005279862261 -813.922004395641 -0.000357899025 -813.922021065295 -0.000016669654 -813.922025673500 -0.000004608205 -813.922023003563 0.000002669937 -813.922022438829 0.000000564733 -813.922023366778 -0.000000927948 -813.922023386887 -0.000000020109 -813.922023414451 -0.000000027564 -813.922023417491 -0.000000003040 -813.922023417610 -0.000000000120 -813.922023417658 -0.000000000047 -813.922023417674 -0.000000000016 -813.922023418 18 8.098787102204e+02 -4.365290086180e+03 1.504877014287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753420. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 4.56D+02 1.03D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 2.73D+02 3.90D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 2.47D+00 2.21D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 1.66D-03 5.90D-03. 79 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 3.61D-07 9.34D-05. 18 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 3.88D-11 7.87D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 3.40D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 483 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.882 28.853 203.563 0.033 1.040 117.687 440.231 86.102 376.454 0.770 3.257 224.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2133.900S 2017-05-11T23:15:25.000+02:00 -14.09834 -14.06575 -14.04162 -14.00581 -13.99183 -10.04499 -10.00262 -9.97691 -9.95746 -9.93646 -9.93289 -9.92567 -9.92078 -9.91485 -9.91478 -9.91451 -9.91435 -9.91420 -9.90758 -0.96141 -0.89468 -0.86448 -0.85419 -0.84061 -0.78549 -0.73757 -0.71053 -0.69289 -0.68251 -0.65081 -0.61776 -0.60510 -0.58351 -0.55540 -0.54867 -0.54221 -0.52488 -0.48993 -0.46846 -0.45631 -0.44332 -0.43010 -0.42487 -0.41951 -0.41570 -0.39416 -0.38397 -0.38328 -0.37834 -0.37620 -0.37321 -0.33876 -0.33608 -0.33094 -0.32906 -0.32257 -0.31373 -0.30830 -0.29131 -0.24605 -0.23893 -0.23417 -0.23304 -0.23191 -0.21143 -0.19777 -0.06715 -0.05818 -0.04853 -0.04813 -0.04573 -0.02706 0.00252 0.02596 0.03455 0.07481 0.08325 0.08934 0.09230 0.09795 0.10254 0.11687 0.12450 0.13174 0.13193 0.14129 0.14701 0.15082 0.15603 0.15982 0.16264 0.17066 0.18516 0.20440 0.21328 0.22013 0.22078 0.22722 0.24810 0.25198 0.25792 0.26264 0.26383 0.26748 0.27543 0.27690 0.28091 0.28751 0.30053 0.31351 0.31546 0.31926 0.32052 0.32522 0.32897 0.33041 0.33623 0.34802 0.35092 0.35915 0.36371 0.36724 0.37411 0.38291 0.38430 0.39293 0.39896 0.40638 0.41553 0.41955 0.42261 0.42943 0.43815 0.43894 0.44946 0.46414 0.46945 0.47892 0.50279 0.50831 0.51833 0.52404 0.55399 0.57548 0.57928 0.58866 0.60500 0.61376 0.61552 0.61997 0.62497 0.63909 0.64202 0.65079 0.65768 0.66762 0.67448 0.69786 0.72798 0.73596 0.75434 0.76234 0.82046 0.82806 0.84887 0.86055 0.86560 0.89485 0.90636 0.90977 0.91328 0.92717 0.95621 0.96258 0.99092 0.99833 1.01184 1.01886 1.07356 1.08197 1.09077 1.09702 1.13969 1.15270 1.16059 1.21955 1.22397 1.27339 1.29147 1.29505 1.32116 1.32753 1.39156 1.44263 1.47701 1.48176 1.53877 22.29661 22.33674 22.37615 22.43073 22.51893 22.52445 22.54462 22.55708 22.60108 22.65095 22.65839 22.66443 22.70994 22.76980 31.40639 31.45737 31.48584 31.51974 31.54339 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.476545 -0.094262 -0.432700 -0.018269 -0.039007 0.499261 -0.630575 -0.395197 -0.400708 0.466199 0.314166 -0.226981 -0.226623 -0.234073 -0.376139 -0.274665 -0.311737 -0.347166 -0.123706 0.221655 0.216935 0.231964 0.230848 0.334008 0.228426 0.228408 0.231249 0.226099 0.319506 0.379417 0.240692 0.239523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N C C C C C C C C C C C C C C -0.142537 -0.094262 -0.053283 -0.018269 -0.039007 0.499261 -0.191985 -0.163233 -0.169860 0.466199 0.314166 0.001444 0.001784 -0.002825 -0.150041 0.044841 -0.071045 -0.107644 -0.123706 0.00000 -1.51205471e+00 1.17220506e+00 -3.45516549e-02 2.40881873e+02 2.88527964e+01 2.03563231e+02 3.26202229e-02 1.04014458e+00 1.17687077e+02 -26.7760 -4.4119 -0.7303 -0.0006 -0.0004 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