Gaussian 09 GINC-KIMIK2132 CBGUSER 000033814 EM64L-G09RevD.01 2-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 190.14049999999992 0 1 AuxInfo=1/0/N:9,14,15,8,12,6,7,13,11,10,2,1,5,4,3/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34NNN2N2N2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3s4;s2s3s5;s2;s4s5;s12;s13;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s12;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32265.inp" -scrdir="/scratch/" chk=000033814.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033814 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 14 14 14 15 15 15 7 10 22 11 12 28 10 11 10 13 11 13 7 8 16 17 18 19 9 20 21 23 24 25 14 26 27 15 29 30 31 32 33 34 1.4431 1.3862 1.0136 1.412 1.4294 1.0136 1.3545 1.3427 1.3546 1.3427 1.3429 1.3428 1.5264 1.5308 1.0976 1.0977 1.0966 1.0967 1.521 1.0961 1.096 1.0946 1.0944 1.0947 1.5192 1.0963 1.0964 1.4908 1.0951 1.0952 1.0943 1.094 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 10 11 11 12 10 10 11 7 7 7 8 8 16 1 1 1 6 6 18 6 6 6 9 9 20 8 8 8 23 23 24 1 1 3 2 2 3 2 2 2 14 14 26 4 4 5 12 12 12 29 29 30 13 13 13 32 32 33 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 22 22 12 28 28 11 13 13 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 23 24 25 24 25 25 3 4 4 3 5 5 14 26 27 26 27 27 5 15 15 29 30 31 30 31 31 32 33 34 33 34 34 123.7334 119.515 116.7504 122.8365 116.561 120.6024 114.3409 114.3367 113.3631 112.6654 109.5058 109.2172 109.517 109.3267 106.4138 110.7666 109.8669 109.7615 109.4313 109.1627 107.7952 111.4082 109.8204 109.7663 109.0801 109.3916 107.2793 110.9768 110.241 111.0131 108.0988 108.325 108.0813 117.66 117.6501 124.6899 116.697 116.671 126.6319 111.1801 110.223 110.2814 108.7612 108.5816 107.7234 126.6374 116.6763 116.6863 110.9788 110.9734 110.4653 107.7805 108.2707 108.2628 109.7589 111.1092 110.4826 108.5859 108.7628 108.0775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 22 22 22 7 7 22 22 12 12 28 28 11 11 11 28 28 28 11 11 10 10 13 13 10 10 13 13 11 11 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 13 13 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 18 19 6 18 19 3 4 3 4 3 5 3 5 14 26 27 14 26 27 1 4 2 5 1 3 5 15 2 3 4 15 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 177.4543 -61.5265 56.8398 -2.9578 118.0614 -123.5723 -0.0858 -179.9974 -179.6841 0.4042 0.0939 -179.9973 -179.7773 0.1314 178.5887 -60.7259 58.0901 -1.5452 119.1403 -122.0437 -179.9244 -0.0196 179.9162 0.0178 179.9215 0.0167 -0.0113 -179.9223 -179.9113 -0.0129 0.0094 179.9204 -178.0916 60.6318 -57.1221 59.7664 -61.5102 -179.2641 -56.3977 -177.6743 64.5718 177.3066 56.3403 -61.3714 -60.5578 178.4759 60.7642 55.6747 -65.2915 176.9967 60.1195 179.8539 -60.4102 -178.4822 -58.7479 60.9881 -61.4206 58.3138 178.0497 -59.8657 59.9518 -179.9637 178.5915 -61.591 58.4935 61.6309 -178.5516 -58.4671 -100.7893 19.3234 139.2756 79.2906 -160.5967 -40.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7260 LenP2D= 23280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.41D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00383 0.00487 0.00512 0.00862 0.01116 0.01303 0.01384 0.01404 0.01533 0.01854 0.01892 0.02105 0.02316 0.02415 0.02448 0.03569 0.03597 0.03611 0.04416 0.04549 0.04868 0.04877 0.05471 0.05519 0.05553 0.05571 0.05608 0.05719 0.07399 0.07539 0.08233 0.08326 0.08788 0.09327 0.12137 0.12208 0.12719 0.12735 0.15109 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16111 0.16185 0.16312 0.21631 0.21859 0.21908 0.21944 0.21996 0.22369 0.24051 0.24813 0.24999 0.25000 0.25513 0.25831 0.29312 0.29707 0.30193 0.30423 0.33869 0.33933 0.33999 0.34022 0.34060 0.34083 0.34090 0.34122 0.34206 0.34222 0.34256 0.34272 0.34283 0.34292 0.34305 0.34320 0.34394 0.34830 0.38123 0.39399 0.43458 0.45360 0.45405 0.47752 0.50422 0.51696 0.54201 0.56064 0.56530 0.58997 RFO step: Lambda=-1.97080581D-06. 1 2 3 0.00208415 0.00000361 0.00000000 0.00000265 0.00000064 0.00000064 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 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.77830 2.58564 1.92968 2.58736 2.77914 1.92968 2.59320 2.59470 2.61983 2.58233 2.61675 2.58443 2.91095 2.92096 2.09693 2.09631 2.09450 2.09294 2.91664 2.09502 2.09504 2.09059 2.08830 2.09051 2.90508 2.09251 2.09165 2.84936 2.08938 2.08966 2.08550 2.09054 2.07949 2.08312 2.16383 2.10049 2.01884 2.16408 2.01905 2.10003 1.98650 2.00309 2.00373 1.95712 1.91305 1.91186 1.90561 1.90721 1.86677 1.93160 1.91344 1.90886 1.92597 1.92777 1.85463 1.96633 1.90541 1.90546 1.91321 1.91333 1.85687 1.93754 1.94429 1.93758 1.88144 1.87875 1.88154 2.06253 2.02641 2.19424 2.06162 2.02740 2.19416 1.92579 1.91033 1.90820 1.93089 1.93233 1.85490 2.18463 2.05260 2.04591 1.94173 1.94203 1.92232 1.89241 1.88199 1.88122 1.91816 1.92418 1.92530 1.89312 1.87192 1.93019 3.09921 -1.05550 0.97153 -0.05054 2.07794 -2.17822 -0.00401 3.13731 -3.13780 0.00352 -0.00443 3.13847 -3.13934 0.00356 3.12193 -1.03247 0.99275 -0.02664 2.10214 -2.15582 -3.14051 0.00138 3.14142 -0.00161 -3.13914 0.00216 -0.00609 3.12466 3.13845 -0.00173 0.00590 -3.12489 3.13549 1.01438 -1.03115 1.01609 -1.10502 3.13263 -1.02709 3.13499 1.08945 3.13957 1.00972 -1.01357 -1.01994 3.13339 1.11010 1.01630 -1.11355 -3.13684 1.04207 3.13903 -1.04703 -3.11567 -1.01871 1.07841 -1.08352 1.01344 3.11057 -1.05691 1.05533 3.14042 3.10968 -1.06127 1.02382 1.05797 -3.11297 -1.02789 -1.76943 0.31648 2.45327 1.36220 -2.83508 -0.69829 -0.00009 -0.00010 0.00003 -0.00010 -0.00004 -0.00001 -0.00014 -0.00030 -0.00024 -0.00005 -0.00049 0.00003 0.00007 0.00004 0.00008 0.00005 0.00004 0.00002 0.00003 0.00003 0.00002 0.00003 0.00005 0.00002 0.00012 0.00004 0.00003 -0.00004 0.00007 0.00007 0.00001 0.00005 0.00003 0.00002 -0.00007 0.00003 0.00004 -0.00013 0.00005 0.00008 0.00012 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00004 -0.00007 0.00004 -0.00006 0.00002 -0.00006 0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00005 0.00006 0.00000 -0.00006 -0.00003 -0.00003 0.00011 -0.00006 -0.00009 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00005 0.00000 -0.00006 0.00006 -0.00005 0.00007 0.00004 -0.00009 0.00005 -0.00007 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00009 -0.00005 0.00008 -0.00011 0.00002 0.00007 -0.00015 0.00013 -0.00001 -0.00008 0.00014 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00013 0.00003 -0.00012 -0.00008 -0.00017 -0.00011 -0.00017 0.00002 -0.00007 -0.00058 0.00004 0.00025 0.00004 -0.00031 0.00007 -0.00023 0.00012 0.00023 0.00000 0.00010 0.00016 0.00006 0.00007 0.00010 0.00008 0.00009 0.00009 0.00011 0.00011 0.00037 0.00012 0.00012 -0.00029 0.00010 0.00009 0.00010 0.00004 0.00009 0.00001 0.00001 0.00013 -0.00013 0.00013 -0.00054 0.00041 -0.00021 0.00013 0.00017 -0.00004 -0.00007 -0.00013 0.00016 0.00001 0.00007 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-0.00183 -0.00009 0.00010 0.00002 0.00004 0.00046 -0.00007 -0.00048 -0.00052 -0.00005 -0.00016 -0.00048 -0.00014 -0.00009 0.00006 0.00002 -0.00009 0.00000 -0.00006 -0.00005 -0.00007 -0.00010 -0.00007 -0.00005 -0.00010 -0.00015 -0.00007 -0.00008 0.00023 0.00001 0.00003 -0.00013 0.00001 -0.00004 0.00004 -0.00024 -0.00007 0.00030 -0.00059 0.00073 -0.00014 0.00052 -0.00010 -0.00018 0.00012 0.00019 0.00030 -0.00031 0.00002 -0.00033 -0.00011 0.00017 0.00014 -0.00029 -0.00008 0.00018 0.00001 0.00003 -0.00025 0.00001 0.00014 0.00007 0.00015 0.00002 0.00023 -0.00012 -0.00006 -0.00025 0.00053 -0.00015 -0.00038 0.00004 0.00006 -0.00009 -0.00042 0.00006 0.00006 0.00009 0.00006 0.00017 0.00023 -0.00006 -0.00018 0.00038 0.00039 0.00020 -0.00037 -0.00031 -0.00033 -0.00007 0.00006 0.00011 0.00022 0.00023 -0.00055 -0.00040 -0.00072 -0.00033 -0.00169 -0.00201 -0.00162 -0.00162 -0.00111 -0.00038 0.00013 -0.00014 -0.00103 0.00074 -0.00015 0.00075 0.00063 0.00090 -0.00017 -0.00028 -0.00001 0.00017 -0.00039 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2.09638 2.09455 2.09295 2.91668 2.09504 2.09503 2.09060 2.08835 2.09052 2.90530 2.09255 2.09169 2.84930 2.08949 2.08979 2.08547 2.09059 2.07954 2.08317 2.16360 2.10054 2.01901 2.16362 2.01924 2.10031 1.98681 2.00311 2.00371 1.95719 1.91317 1.91203 1.90546 1.90725 1.86651 1.93141 1.91362 1.90912 1.92576 1.92761 1.85477 1.96623 1.90551 1.90544 1.91315 1.91330 1.85699 1.93766 1.94424 1.93768 1.88136 1.87879 1.88141 2.06287 2.02634 2.19398 2.06174 2.02730 2.19414 1.92559 1.91066 1.90840 1.93071 1.93213 1.85496 2.18461 2.05264 2.04582 1.94200 1.94232 1.92233 1.89208 1.88187 1.88109 1.91855 1.92398 1.92504 1.89331 1.87224 1.92978 3.09884 -1.05614 0.97131 -0.05165 2.07656 -2.17918 -0.00559 3.13811 -3.13866 0.00503 -0.00383 3.13633 -3.13818 0.00199 3.12239 -1.03214 0.99344 -0.02677 2.10188 -2.15571 -3.13987 -0.00061 3.14028 0.00026 -3.14153 0.00234 -0.00402 3.12093 3.14144 -0.00170 0.00373 -3.12128 3.13372 1.01265 -1.03283 1.01438 -1.10669 3.13101 -1.02865 3.13347 1.08799 3.13928 1.00949 -1.01398 -1.02014 3.13326 1.10978 1.01573 -1.11406 -3.13754 1.04268 3.13960 -1.04660 -3.11504 -1.01813 1.07886 -1.08279 1.01412 3.11111 -1.05695 1.05524 3.14035 3.10946 -1.06153 1.02358 1.05792 -3.11307 -1.02796 -1.76822 0.31803 2.45400 1.35807 -2.83886 -0.70289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000071 0.008177 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.369584e-06 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 R34 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 14 14 14 15 15 15 7 10 22 11 12 28 10 11 10 13 11 13 7 8 16 17 18 19 9 20 21 23 24 25 14 26 27 15 29 30 31 32 33 34 1.4702 1.3683 1.0211 1.3692 1.4707 1.0211 1.3723 1.3731 1.3864 1.3665 1.3847 1.3676 1.5404 1.5457 1.1096 1.1093 1.1084 1.1075 1.5434 1.1086 1.1086 1.1063 1.1051 1.1063 1.5373 1.1073 1.1069 1.5078 1.1057 1.1058 1.1036 1.1063 1.1004 1.1023 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 10 11 11 12 10 10 11 7 7 7 8 8 16 1 1 1 6 6 18 6 6 6 9 9 20 8 8 8 23 23 24 1 1 3 2 2 3 2 2 2 14 14 26 4 4 5 12 12 12 29 29 30 13 13 13 32 32 33 1 1 1 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 22 22 12 28 28 11 13 13 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 23 24 25 24 25 25 3 4 4 3 5 5 14 26 27 26 27 27 5 15 15 29 30 31 30 31 31 32 33 34 33 34 34 123.9785 120.349 115.6709 123.9929 115.683 120.323 113.8179 114.7687 114.8051 112.1346 109.6099 109.5415 109.1833 109.2752 106.958 110.6728 109.6318 109.3696 110.3499 110.4529 106.2626 112.6621 109.1717 109.1746 109.6187 109.6258 106.3908 111.0131 111.3994 111.0154 107.7984 107.6443 107.8043 118.1743 116.105 125.7207 118.1224 116.1613 125.7163 110.3397 109.4537 109.3318 110.6318 110.7143 106.278 125.1702 117.6051 117.2219 111.2531 111.2704 110.1406 108.4273 107.8304 107.7862 109.9024 110.2477 110.3117 108.4677 107.2529 110.5915 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 22 22 22 7 7 22 22 12 12 28 28 11 11 11 28 28 28 11 11 10 10 13 13 10 10 13 13 11 11 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 26 26 26 27 27 27 4 4 4 5 5 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 10 10 11 11 10 10 13 13 11 11 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 6 18 19 6 18 19 3 4 3 4 3 5 3 5 14 26 27 14 26 27 1 4 2 5 1 3 5 15 2 3 4 15 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 23 24 25 23 24 25 23 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 177.5717 -60.4756 55.6644 -2.8956 119.0572 -124.8028 -0.2298 179.7545 -179.7824 0.2018 -0.2536 179.821 -179.8708 0.2039 178.8732 -59.1565 56.8801 -1.5265 120.4438 -123.5196 -179.9381 0.0793 179.99 -0.0925 -179.8593 0.1237 -0.3489 179.03 179.82 -0.099 0.3378 -179.0433 179.6501 58.1197 -59.0808 58.2174 -63.3131 179.4865 -58.8481 179.6215 62.421 179.8844 57.8528 -58.073 -58.4384 179.5301 63.6042 58.2299 -63.8016 -179.7275 59.7062 179.8534 -59.9903 -178.515 -58.3678 61.7884 -62.0812 58.066 178.2223 -60.5563 60.4661 179.9329 178.1715 -60.8062 58.6606 60.6174 -178.3603 -58.8935 -101.3807 18.1327 140.5621 78.0483 -162.4382 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001 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 0 0 190.14049999999992 AuxInfo=1/0/N:9,14,15,8,12,6,7,13,11,10,2,1,5,4,3/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34NNN2N2N2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3s4;s2s3s5;s2;s4s5;s12;s13;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s12;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689890 0.000000 2.345093 2.345226 0.000000 2.345016 4.093075 2.399580 0.000000 4.092957 2.345048 2.399560 2.399546 0.000000 2.444295 6.521344 4.316662 4.769932 6.438476 0.000000 1.443113 4.996020 2.816385 3.700138 5.039413 1.526417 0.000000 3.812142 7.244146 5.271715 6.154884 7.569438 1.530795 2.544430 0.000000 4.964251 8.733144 6.686994 7.281446 8.912458 2.521217 3.889110 1.521006 0.000000 1.386188 3.557506 1.354508 1.354561 2.706770 3.773397 2.495171 5.026270 6.280718 0.000000 3.538045 1.411985 1.342704 2.681092 1.342881 5.649629 4.157572 6.607170 8.028673 2.266442 0.000000 4.970330 1.429354 2.790284 5.014243 3.680726 6.330036 4.855010 6.759610 8.277319 4.144040 2.495094 0.000000 3.537970 3.538111 2.681028 1.342703 1.342801 5.980813 4.761446 7.286479 8.498548 2.266432 2.244238 4.739055 0.000000 6.488795 2.433145 4.288844 6.418467 4.762644 7.755369 6.313988 8.046395 9.559616 5.636828 3.781977 1.519214 5.969051 0.000000 4.757975 4.758216 4.171830 2.413021 2.413232 7.177550 6.089834 8.566211 9.681902 3.632070 3.613086 6.069396 1.490803 7.171737 0.000000 2.695773 6.994082 4.743034 4.865857 6.707137 1.097561 2.157170 2.161157 2.766010 4.035780 6.034902 6.903547 6.125659 8.343942 7.218121 0.000000 2.665382 6.935234 4.691917 4.813254 6.643875 1.097738 2.153609 2.158852 2.724507 3.987214 5.975968 6.852936 6.065518 8.299553 7.156927 1.758004 0.000000 2.088205 4.782981 2.828552 4.068698 5.101687 2.155480 1.096569 2.790678 4.207200 2.818515 4.111694 4.502075 4.990571 5.897290 6.366200 2.493243 3.059393 0.000000 2.087004 4.707835 2.765419 4.048971 5.050278 2.152150 1.096715 2.758964 4.156660 2.787139 4.048257 4.419971 4.956659 5.825852 6.339791 3.059802 2.505558 1.772098 0.000000 4.092398 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0.000000 3.557619 3.559112 2.762945 1.366510 1.367619 6.033767 4.824108 7.361029 8.604432 2.318775 2.318805 4.825559 0.000000 6.587106 2.469373 4.346760 6.490556 4.781284 7.935176 6.463882 8.261111 9.798377 5.706213 3.783394 1.537302 6.028350 0.000000 4.797015 4.793110 4.270655 2.459750 2.455702 7.241037 6.167856 8.651067 9.797561 3.706057 3.702510 6.165020 1.507815 7.228786 0.000000 2.717358 7.056436 4.775852 4.860744 6.746915 1.109646 2.179795 2.178923 2.799878 4.041450 6.090309 7.042098 6.153639 8.525723 7.248358 0.000000 2.721126 7.002260 4.736794 4.853001 6.711230 1.109320 2.178670 2.179873 2.799540 4.023045 6.046388 6.980461 6.134367 8.465517 7.242267 1.783247 0.000000 2.117768 4.832802 2.839387 4.104328 5.155907 2.188327 1.108360 2.801701 4.243114 2.829794 4.153048 4.603273 5.056259 6.041071 6.445078 2.545350 3.101819 0.000000 2.113825 4.753512 2.770434 4.084679 5.102691 2.189023 1.107538 2.810548 4.248387 2.795239 4.085063 4.513317 5.023480 5.961438 6.427601 3.102913 2.539343 1.772746 0.000000 4.144193 7.140119 5.278573 6.418152 7.657691 2.178025 2.782706 1.108639 2.181799 5.206034 6.607138 6.592193 7.500559 7.874347 8.847016 3.092348 2.530792 3.115871 2.575048 0.000000 4.141789 7.194623 5.314632 6.423872 7.689510 2.178069 2.784503 1.108648 2.181898 5.220578 6.648299 6.659312 7.516400 7.941115 8.851795 2.528291 3.092942 2.566954 3.131399 1.775345 0.000000 1.021141 5.562091 3.252909 2.442308 4.625780 2.591835 2.172868 4.119320 5.062483 2.031108 4.330628 6.026597 3.798073 7.559258 4.795508 2.556923 2.595054 2.884894 2.908290 4.552396 4.530241 0.000000 5.208870 9.240172 7.079044 7.439892 9.242469 2.836289 4.267133 2.197851 1.106291 6.538322 8.441777 8.932357 8.728726 10.309589 9.843565 2.611633 3.161456 4.470844 4.814109 3.108080 2.548462 5.085041 0.000000 5.985011 9.472457 7.507247 8.314782 9.846952 3.534255 4.756661 2.201811 1.105079 7.232510 8.871330 8.921808 9.526354 10.177081 10.771475 3.814216 3.815672 4.925809 4.934715 2.529671 2.527883 6.091381 1.786746 0.000000 5.213180 9.198204 7.053108 7.437590 9.217648 2.838533 4.267415 2.197851 1.106252 6.528743 8.410463 8.882076 8.717407 10.257526 9.842035 3.166688 2.613925 4.809759 4.470953 2.546455 3.108089 5.108071 1.785939 1.786782 0.000000 4.810305 2.115105 2.820377 5.140824 4.096359 6.012706 4.579667 6.379781 7.902968 4.132924 2.819418 1.107307 5.046897 2.188390 6.440894 6.732489 6.428488 4.388070 3.914633 5.919855 6.249457 5.798294 8.490959 8.342795 8.249752 0.000000 4.771569 2.113216 2.785818 5.115476 4.087642 5.986535 4.533870 6.349121 7.885379 4.099936 2.803066 1.106853 5.029977 2.189095 6.422787 6.474766 6.651093 3.955074 4.241571 6.142057 5.953890 5.760306 8.290567 8.322157 8.427320 1.771535 0.000000 5.562420 1.021144 3.253985 4.627782 2.443646 7.562390 6.026846 8.350793 9.861672 4.331521 2.032054 2.173007 3.800591 2.582185 4.790914 7.996786 7.941350 5.820250 5.743117 8.152842 8.208126 6.361142 10.232492 10.491108 10.188673 2.888889 2.901619 0.000000 7.039502 2.750505 4.772664 6.752989 4.889942 8.501691 7.013150 8.881600 10.419647 6.084868 4.059595 2.194999 6.174114 1.105651 7.269177 8.980092 9.099173 6.486752 6.653783 8.601348 8.478126 7.979953 10.841714 10.819063 10.938606 3.113058 2.552219 2.618910 0.000000 7.065403 2.750126 4.792162 6.770589 4.894765 8.520544 7.043222 8.904608 10.433946 6.106180 4.069198 2.195332 6.185680 1.105803 7.282594 9.169983 8.935684 6.763080 6.447923 8.443125 8.691845 8.006834 10.998280 10.836297 10.801323 2.552750 3.113721 2.601853 1.793938 0.000000 7.066140 3.424922 4.978046 7.275997 5.762218 8.105414 6.717812 8.224138 9.733962 6.349518 4.650515 2.179352 6.950014 1.103601 8.217731 8.746119 8.682775 6.232703 6.151567 7.766483 7.839600 8.071531 10.297285 9.995829 10.240499 2.520906 2.523407 3.666686 1.785398 1.785019 0.000000 5.319684 5.125548 4.753411 3.063314 2.887423 7.737881 6.665706 9.134589 10.279123 4.247302 4.127909 6.504770 2.152438 7.493964 1.106265 7.624311 7.853127 6.794037 7.038065 9.418391 9.229139 5.310530 10.234809 11.247409 10.409550 6.938236 6.655732 5.047420 7.375307 7.631568 8.496799 0.000000 4.778738 5.659005 4.769340 2.552604 3.355655 7.106682 6.224654 8.588404 9.606880 3.924658 4.459871 6.961122 2.152410 8.120847 1.100416 7.052405 6.980200 6.638199 6.550037 8.836320 8.892683 4.553178 9.607439 10.629300 9.558179 7.121876 7.177508 5.759403 8.233100 8.181374 9.070059 1.790525 0.000000 5.585720 4.865964 4.770477 3.292071 2.636736 8.036401 6.898793 9.407066 10.594835 4.415921 3.976104 6.295629 2.154668 7.202193 1.102339 8.145207 7.987995 7.200544 7.013106 9.500737 9.632656 5.661200 10.717674 11.546629 10.601218 6.561322 6.723409 4.676162 7.249610 7.094575 8.236817 1.778298 1.810890 0.000000 0.6796827 0.2745508 0.1972742 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= 181 181 181 181 181 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7231 LenP2D= 23100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.67D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -664.992691374511 -665.131112181939 -0.138420807429 -665.346295453003 -0.215183271064 -665.351139244408 -0.004843791405 -665.356524758639 -0.005385514231 -665.357681301021 -0.001156542382 -665.357733663714 -0.000052362693 -665.357737103007 -0.000003439292 -665.357688506598 0.000048596409 -665.357688442779 0.000000063819 -665.357688733821 -0.000000291043 -665.357688777321 -0.000000043500 -665.357688790021 -0.000000012700 -665.357688790317 -0.000000000296 -665.357688790413 -0.000000000096 -665.357688790421 -0.000000000008 -665.357688790 16 6.629544104227e+02 -3.506418761956e+03 1.199173021627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327083. IVT= 127282 IEndB= 127282 NGot= 4160749568 MDV= 4002798026 LenX= 4002798026 LenY= 4002762241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.00578886e-01 -7.76568812e-01 2.16546811e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023904469 0.007581070 -0.000525917 0.005327606 0.043710221 0.000486449 0.018618841 -0.012175273 0.000031055 0.011735263 0.016522830 0.000321725 -0.020842473 0.003671340 -0.000167679 -0.002072678 0.000020310 -0.000245672 0.006170859 -0.005906010 -0.000238291 -0.002289929 0.003671060 -0.000001368 0.004592334 -0.002816462 0.000276170 0.034820582 -0.006688648 0.001450207 -0.020918959 -0.060996374 0.000032420 0.008894473 -0.015652193 0.000403678 -0.013988327 0.026487431 -0.003114950 -0.005086304 -0.001896627 -0.000191960 -0.002209467 0.007722294 -0.004923334 0.002256305 0.004049160 0.006597975 0.001689253 0.003861064 -0.006746429 -0.002280413 -0.006481982 0.004512299 -0.002780002 -0.006050979 -0.003738774 -0.003329229 -0.005012472 -0.005183016 -0.002239398 -0.004958403 0.005714443 -0.000315285 0.006901620 -0.000002817 0.002772621 0.004584472 0.005076845 0.006530432 -0.004083693 -0.000224330 0.001860123 0.004193283 -0.005592563 0.007532817 0.000631947 -0.004126341 0.007324262 0.001296129 0.003867463 -0.005872313 0.002580298 -0.000094786 -0.004026814 -0.001118532 0.006204509 -0.004101707 -0.001411731 -0.006200224 0.002540021 -0.004925884 0.000022600 -0.004546718 0.002098723 0.006011367 0.004401921 0.002770335 0.000970263 -0.006263228 -0.002178324 -0.000661017 0.060996374 0.010787953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.368695345813 -665.368780938458 -0.000085592646 -665.368779899674 0.000001038784 -665.368675259941 0.000104639734 -665.368675289548 -0.000000029607 -665.368675452901 -0.000000163353 -665.368675513682 -0.000000060782 -665.368675522198 -0.000000008515 -665.368675522284 -0.000000000086 -665.368675522314 -0.000000000029 -665.368675522299 0.000000000015 -665.368675522 11 6.621292617836e+02 -3.482918010077e+03 1.188015143615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327083. IVT= 127282 IEndB= 127282 NGot= 4160749568 MDV= 4002798026 LenX= 4002798026 LenY= 4002762241 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.015795 -14.015728 -13.981884 -13.977330 -13.976499 -9.992083 -9.991983 -9.963013 -9.931798 -9.928292 -9.900899 -9.898347 -9.896851 -9.886020 -9.877769 -0.931212 -0.873918 -0.843854 -0.795992 -0.778511 -0.720899 -0.688971 -0.664525 -0.650565 -0.589583 -0.583647 -0.573667 -0.532225 -0.528721 -0.493837 -0.486316 -0.432249 -0.431466 -0.420828 -0.418545 -0.403969 -0.397077 -0.379065 -0.376148 -0.357483 -0.352929 -0.341897 -0.339252 -0.333866 -0.331670 -0.329509 -0.316747 -0.300276 -0.296491 -0.294786 -0.289426 -0.285572 -0.260664 -0.199546 -0.195157 -0.195024 -0.186694 -0.038804 -0.024287 0.068281 0.079552 0.086737 0.089786 0.090149 0.092497 0.107351 0.114164 0.119981 0.130315 0.132228 0.147314 0.149500 0.149604 0.155429 0.165470 0.167949 0.174385 0.179069 0.184059 0.191694 0.192672 0.198783 0.200315 0.205499 0.210887 0.214806 0.226946 0.232826 0.234955 0.239020 0.261962 0.266764 0.269836 0.271823 0.275934 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H 1S 2S 33 H 1S 2S 34 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15911 0.83119 0.82281 0.70352 0.95744 0.97821 1.18886 0.10120 0.13470 0.46617 1.15911 0.83119 0.82319 0.70288 0.98069 0.95340 1.18969 0.15514 0.07194 0.46774 1.15965 0.83042 0.87697 0.73233 0.96865 1.05386 0.94081 0.02818 0.17551 0.34080 1.15973 0.83034 0.88344 0.73569 0.95610 1.06421 0.91962 0.00143 0.24093 0.32762 1.15972 0.83036 0.88194 0.73882 1.11414 0.90596 0.92288 0.32459 -0.09028 0.32584 1.17429 0.81423 0.72251 0.63024 0.85612 0.88199 0.92165 0.05541 0.15771 0.19804 1.17431 0.81427 0.73343 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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 33 34 N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.343209 -0.334965 -0.107178 -0.119135 -0.113984 -0.412178 -0.315775 -0.339166 -0.688862 0.043613 0.051882 -0.302220 0.071597 -0.717289 -0.753878 0.201094 0.204289 0.221588 0.224838 0.197873 0.197728 0.325410 0.210321 0.218659 0.210697 0.228504 0.230045 0.326167 0.222639 0.221415 0.227784 0.235104 0.240336 0.236257 0.00000 6.69823391e-01 -9.45715316e-01 2.87918161e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7025 -2.4038 0.0732 2.9465 -82.2143 -85.0232 -92.5313 6.3673 -0.0651 0.2789 4.3753 1.5664 -5.9417 6.3673 -0.0651 0.2789 -17.9070 -5.1882 2.5406 -31.8468 -6.9762 0.8213 -8.2779 5.9237 0.9354 -0.7972 -5153.0291 -2061.0161 -138.7134 11.9619 8.9967 -12.5759 1.4197 0.2169 3.4377 -1124.8389 -881.1032 -379.9168 3.6321 -1.0078 -12.9173 0 -665.3686755 6.726E-9 1.393E-4 3.2529016,1.1645923,-4.4174939,4.7339608,-0.0484159,0.2073574 C01 [X(C10H19N5)] 0.6698234 -0.9457153 0.0287918 @ -0.000004046 0.000045311 -0.000147474 -0.000139215 0.000033486 -0.000066690 -0.000353738 0.000232595 -0.000215182 0.000077658 -0.000217020 0.000078907 0.000260316 -0.000439603 0.000147466 -0.000021705 -0.000037886 -0.000045249 -0.000242736 0.000009496 -0.000025274 -0.000020955 -0.000049986 0.000018979 -0.000052704 0.000044881 0.000002553 0.000035184 -0.000068876 0.000349125 0.000082214 0.000213745 0.000346010 0.000155569 0.000235673 -0.000053872 0.000057697 0.000098212 -0.000812020 0.000059234 0.000005249 0.000000493 -0.000024754 -0.000069532 0.000400156 0.000034463 0.000068888 0.000039165 0.000032601 0.000045600 -0.000027995 0.000038069 -0.000023607 0.000044585 0.000020941 -0.000014058 -0.000018143 0.000012451 -0.000023450 -0.000020313 0.000007687 0.000008156 0.000028414 0.000014312 0.000029760 0.000050227 0.000022027 0.000002948 0.000027934 0.000032330 -0.000034815 -0.000008558 0.000017343 0.000004245 -0.000021678 0.000023456 -0.000047401 -0.000021082 0.000005542 -0.000026426 0.000034900 0.000005242 0.000018446 0.000008534 -0.000076455 -0.000026135 0.000037865 -0.000080885 -0.000029707 -0.000032347 -0.000007188 -0.000013499 0.000000207 -0.000048371 0.000040618 0.000028768 0.000036992 0.000002820 -0.000040387 0.000041424 -0.000018130 -0.000088022 190.14049999999992 AuxInfo=1/0/N:9,14,15,8,12,6,7,13,11,10,2,1,5,4,3/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34NNN2N2N2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3s4;s2s3s5;s2;s4s5;s12;s13;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s12;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033814 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:9,14,15,8,12,6,7,13,11,10,2,1,5,4,3/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34NNN2N2N2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3s4;s2s3s5;s2;s4s5;s12;s13;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s12;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2602.inp" -scrdir="/scratch/" chk=000033814-Freq.chk nprocshared=8 mem=31GB #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 000033814 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000813 0.000140 0.153367 0.029695 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.757548e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 967.4049574262 188 436 188 57 57 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 34 34 34 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 0 0 190.14049999999992 AuxInfo=1/0/N:9,14,15,8,12,6,7,13,11,10,2,1,5,4,3/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34NNN2N2N2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3s4;s2s3s5;s2;s4s5;s12;s13;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s12;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699779 0.000000 2.351233 2.352059 0.000000 2.337401 4.108094 2.454894 0.000000 4.106625 2.337506 2.454101 2.427075 0.000000 2.476573 6.589706 4.349853 4.788530 6.494589 0.000000 1.470211 5.050676 2.837878 3.729813 5.095217 1.540408 0.000000 3.854911 7.338102 5.311995 6.191858 7.646112 1.545704 2.560530 0.000000 5.047461 8.854216 6.761796 7.352491 9.020961 2.570936 3.941015 1.543417 0.000000 1.368261 3.561492 1.372264 1.386353 2.738725 3.788583 2.506431 5.053091 6.345553 0.000000 3.561169 1.369174 1.373057 2.739264 1.384726 5.710245 4.208491 6.679862 8.134635 2.300041 0.000000 5.050581 1.470656 2.838620 5.096765 3.730043 6.464220 4.967619 6.910980 8.453533 4.208473 2.507791 0.000000 3.557619 3.559111 2.762945 1.366510 1.367619 6.033767 4.824108 7.361029 8.604432 2.318775 2.318805 4.825559 0.000000 6.587105 2.469373 4.346760 6.490556 4.781285 7.935176 6.463882 8.261111 9.798377 5.706213 3.783394 1.537302 6.028350 0.000000 4.797016 4.793110 4.270656 2.459751 2.455701 7.241037 6.167857 8.651068 9.797562 3.706058 3.702510 6.165021 1.507815 7.228787 0.000000 2.717358 7.056435 4.775851 4.860743 6.746914 1.109646 2.179794 2.178923 2.799878 4.041450 6.090309 7.042097 6.153639 8.525722 7.248358 0.000000 2.721126 7.002259 4.736793 4.853000 6.711230 1.109320 2.178669 2.179873 2.799540 4.023045 6.046387 6.980461 6.134367 8.465516 7.242267 1.783246 0.000000 2.117768 4.832802 2.839387 4.104328 5.155907 2.188327 1.108360 2.801702 4.243113 2.829794 4.153048 4.603274 5.056259 6.041071 6.445078 2.545350 3.101818 0.000000 2.113824 4.753512 2.770433 4.084678 5.102691 2.189022 1.107538 2.810548 4.248387 2.795239 4.085062 4.513317 5.023480 5.961438 6.427602 3.102912 2.539343 1.772745 0.000000 4.144193 7.140120 5.278573 6.418152 7.657692 2.178025 2.782706 1.108639 2.181799 5.206035 6.607139 6.592194 7.500559 7.874347 8.847017 3.092348 2.530792 3.115871 2.575049 0.000000 4.141789 7.194622 5.314632 6.423871 7.689510 2.178068 2.784502 1.108648 2.181898 5.220577 6.648298 6.659312 7.516400 7.941114 8.851796 2.528291 3.092942 2.566953 3.131398 1.775344 0.000000 1.021142 5.562091 3.252909 2.442308 4.625780 2.591836 2.172868 4.119320 5.062483 2.031108 4.330628 6.026598 3.798073 7.559258 4.795509 2.556922 2.595053 2.884894 2.908290 4.552396 4.530241 0.000000 5.208870 9.240171 7.079044 7.439891 9.242468 2.836288 4.267132 2.197850 1.106291 6.538322 8.441776 8.932357 8.728725 10.309589 9.843565 2.611633 3.161456 4.470843 4.814108 3.108080 2.548462 5.085041 0.000000 5.985011 9.472456 7.507247 8.314781 9.846951 3.534254 4.756661 2.201810 1.105078 7.232509 8.871330 8.921808 9.526353 10.177081 10.771475 3.814216 3.815671 4.925809 4.934714 2.529670 2.527882 6.091381 1.786745 0.000000 5.213181 9.198204 7.053108 7.437589 9.217648 2.838533 4.267416 2.197851 1.106252 6.528744 8.410463 8.882076 8.717407 10.257526 9.842036 3.166688 2.613925 4.809759 4.470953 2.546455 3.108090 5.108071 1.785938 1.786782 0.000000 4.810305 2.115105 2.820377 5.140824 4.096359 6.012706 4.579668 6.379781 7.902968 4.132924 2.819418 1.107308 5.046897 2.188390 6.440895 6.732489 6.428488 4.388070 3.914633 5.919855 6.249456 5.798295 8.490959 8.342795 8.249752 0.000000 4.771568 2.113216 2.785818 5.115476 4.087642 5.986535 4.533871 6.349122 7.885379 4.099936 2.803066 1.106853 5.029977 2.189095 6.422787 6.474765 6.651093 3.955074 4.241571 6.142058 5.953889 5.760306 8.290567 8.322157 8.427321 1.771535 0.000000 5.562419 1.021144 3.253985 4.627782 2.443647 7.562390 6.026845 8.350793 9.861672 4.331520 2.032054 2.173006 3.800591 2.582185 4.790915 7.996785 7.941349 5.820250 5.743117 8.152842 8.208126 6.361142 10.232491 10.491107 10.188673 2.888888 2.901618 0.000000 7.039502 2.750506 4.772665 6.752989 4.889943 8.501691 7.013151 8.881601 10.419647 6.084869 4.059595 2.194999 6.174114 1.105651 7.269177 8.980092 9.099173 6.486753 6.653783 8.601349 8.478126 7.979954 10.841715 10.819063 10.938607 3.113059 2.552219 2.618910 0.000000 7.065403 2.750127 4.792163 6.770589 4.894766 8.520544 7.043223 8.904608 10.433946 6.106181 4.069199 2.195332 6.185681 1.105804 7.282595 9.169983 8.935684 6.763080 6.447924 8.443126 8.691844 8.006835 10.998280 10.836297 10.801324 2.552750 3.113721 2.601853 1.793939 0.000000 7.066139 3.424923 4.978046 7.275996 5.762219 8.105413 6.717812 8.224138 9.733962 6.349518 4.650515 2.179352 6.950014 1.103601 8.217732 8.746119 8.682775 6.232703 6.151567 7.766483 7.839599 8.071531 10.297284 9.995828 10.240499 2.520906 2.523407 3.666686 1.785398 1.785020 0.000000 5.319684 5.125548 4.753412 3.063314 2.887423 7.737881 6.665706 9.134590 10.279123 4.247303 4.127909 6.504770 2.152438 7.493965 1.106264 7.624311 7.853127 6.794038 7.038065 9.418391 9.229139 5.310530 10.234808 11.247408 10.409550 6.938236 6.655733 5.047420 7.375308 7.631569 8.496799 0.000000 4.778738 5.659005 4.769340 2.552604 3.355655 7.106682 6.224654 8.588404 9.606880 3.924658 4.459871 6.961121 2.152409 8.120846 1.100416 7.052405 6.980200 6.638199 6.550037 8.836321 8.892682 4.553178 9.607439 10.629299 9.558179 7.121876 7.177508 5.759403 8.233100 8.181374 9.070059 1.790524 0.000000 5.585720 4.865963 4.770477 3.292072 2.636736 8.036401 6.898793 9.407067 10.594835 4.415922 3.976105 6.295629 2.154669 7.202193 1.102340 8.145207 7.987995 7.200544 7.013106 9.500738 9.632656 5.661200 10.717674 11.546629 10.601218 6.561322 6.723409 4.676162 7.249610 7.094575 8.236817 1.778298 1.810890 0.000000 C10H19N5 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 0 0 190.14049999999992 AuxInfo=1/0/N:9,14,15,8,12,6,7,13,11,10,2,1,5,4,3/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:34NNN2N2N2CCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3s4;s2s3s5;s2;s4s5;s12;s13;s6;s6;s7;s7;s8;s8;s1;s9;s9;s9;s12;s12;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6796827 0.2745508 0.1972742 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= 8256 NPrTT= 41413 LenC2= 7231 LenP2D= 23100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.67D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -665.027682722817 -665.112456808075 -0.084774085258 -665.351339800914 -0.238882992839 -665.356033487142 -0.004693686228 -665.367329928303 -0.011296441162 -665.368769554255 -0.001439625951 -665.368829599484 -0.000060045229 -665.368834170572 -0.000004571088 -665.368687448475 0.000146722097 -665.368687234658 0.000000213817 -665.368687711422 -0.000000476764 -665.368687742904 -0.000000031482 -665.368687776115 -0.000000033211 -665.368687776614 -0.000000000499 -665.368687776734 -0.000000000120 -665.368687776755 -0.000000000021 -665.368687777 16 6.621291593371e+02 -3.482917752243e+03 1.188014947703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327399. IVT= 127598 IEndB= 127598 NGot= 4160749568 MDV= 4002797710 LenX= 4002797710 LenY= 4002761925 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209793. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 2.89D+02 9.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.24D+02 2.21D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 3.11D-01 6.14D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 1.26D-04 1.12D-03. 52 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.26D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 1.56D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 3.74D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.170 1.418 171.111 -0.188 -0.531 92.294 310.803 18.552 286.760 -1.164 -1.077 151.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.100S Tue May 2 12:19:24 2017 -14.01580 -14.01573 -13.98190 -13.97734 -13.97650 -9.99209 -9.99199 -9.96302 -9.93179 -9.92829 -9.90090 -9.89835 -9.89685 -9.88602 -9.87777 -0.93121 -0.87392 -0.84386 -0.79600 -0.77851 -0.72090 -0.68897 -0.66453 -0.65057 -0.58959 -0.58365 -0.57367 -0.53223 -0.52872 -0.49384 -0.48632 -0.43225 -0.43147 -0.42083 -0.41854 -0.40397 -0.39708 -0.37907 -0.37615 -0.35748 -0.35293 -0.34190 -0.33925 -0.33387 -0.33167 -0.32951 -0.31675 -0.30028 -0.29649 -0.29479 -0.28943 -0.28557 -0.26067 -0.19955 -0.19517 -0.19503 -0.18670 -0.03881 -0.02429 0.06828 0.07955 0.08674 0.08978 0.09015 0.09249 0.10734 0.11416 0.11998 0.13031 0.13223 0.14732 0.14950 0.14960 0.15543 0.16547 0.16795 0.17439 0.17907 0.18406 0.19169 0.19267 0.19878 0.20031 0.20550 0.21088 0.21479 0.22693 0.23282 0.23496 0.23902 0.26196 0.26675 0.26984 0.27182 0.27593 0.27955 0.28783 0.29181 0.29234 0.30590 0.30984 0.31651 0.32259 0.33276 0.33528 0.34072 0.35363 0.37468 0.37918 0.38104 0.38740 0.40727 0.42195 0.42203 0.43520 0.44802 0.45562 0.45895 0.48389 0.48757 0.50480 0.52160 0.55326 0.55996 0.57033 0.61356 0.62427 0.64396 0.65074 0.66741 0.68346 0.71456 0.72586 0.74273 0.76964 0.79225 0.80826 0.82826 0.85153 0.86894 0.87326 0.88928 0.90656 0.92153 0.95106 0.96309 0.97153 0.98043 1.01655 1.02370 1.06236 1.06603 1.07495 1.08249 1.09103 1.09127 1.09265 1.09534 1.12127 1.13437 1.16053 1.17404 1.19267 1.21220 1.23646 1.28659 1.30014 1.33750 1.37362 1.43342 1.47250 1.51491 1.52771 22.42891 22.46883 22.47113 22.50651 22.53125 22.58626 22.62220 22.63804 22.64625 22.66117 31.48832 31.49868 31.53243 31.56510 31.58450 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 33 34 N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.343217 -0.334925 -0.107140 -0.119119 -0.113967 -0.412232 -0.315756 -0.339187 -0.688827 0.043608 0.051863 -0.302258 0.071552 -0.717289 -0.753876 0.201105 0.204301 0.221589 0.224842 0.197875 0.197732 0.325418 0.210314 0.218654 0.210690 0.228508 0.230050 0.326168 0.222633 0.221410 0.227784 0.235105 0.240337 0.236254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N N N C C C C C C C C C C -0.017799 -0.008756 -0.107140 -0.119119 -0.113967 -0.006826 0.130674 0.056421 -0.049169 0.043608 0.051863 0.156300 0.071552 -0.045461 -0.042180 0.00000 -6.38024348e-01 9.67304996e-01 2.83165269e-02 1.93169516e+02 1.41834753e+00 1.71111244e+02 -1.87914670e-01 -5.30587791e-01 9.22935455e+01 -40.5140 -32.2300 -16.2496 -3.1949 -2.0266 -0.0006 -0.0005 0.0003 6.6698 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.4835 -31.6044 -14.9759 42.3801 47.4651 89.2361 96.1006 113.1954 123.5340 186.5807 187.3841 201.3803 215.1911 232.7758 242.6622 265.6275 313.2794 331.3559 377.7064 457.3114 523.5355 530.6076 533.1773 548.6769 610.2518 652.5115 710.7460 715.1472 733.9781 791.2333 793.5805 800.8511 893.7322 896.5064 897.5433 935.4506 970.0260 981.9032 1029.0285 1049.2688 1051.1747 1075.3561 1083.9312 1130.3309 1143.4738 1145.1636 1154.4389 1171.1395 1205.9733 1220.1680 1257.4656 1264.2960 1273.0236 1290.0402 1292.7459 1326.4207 1345.1943 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