Gaussian 09 GINC-KIMIK2028 CBGUSER 000252445 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8411.inp" -scrdir="/scratch/" chk=000252445.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252445 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 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 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 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 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 6 27 28 3 4 8 9 5 6 12 5 7 13 14 15 10 11 10 16 17 18 19 20 21 22 23 24 25 26 1.4914 1.0146 1.0141 1.5814 1.5829 1.5319 1.52 1.5626 1.5611 1.0924 1.5615 1.5105 1.0902 1.0935 1.0935 1.539 1.5413 1.3418 1.0824 1.0952 1.0961 1.0953 1.0973 1.0952 1.0968 1.0812 1.0976 1.094 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 27 3 3 3 4 4 8 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 14 1 1 1 3 3 10 4 4 10 2 2 2 17 17 18 2 2 2 20 20 21 6 6 7 6 6 6 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 27 28 28 4 8 9 8 9 9 5 6 12 6 12 12 5 7 13 7 13 13 4 14 15 14 15 15 3 10 11 10 11 11 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 23 24 25 26 25 26 26 111.43 112.1363 107.5069 85.0062 111.4853 120.8624 112.5564 117.2923 108.1885 87.3384 113.1774 116.4302 107.0314 118.0569 112.3409 87.3229 108.5973 117.4602 106.7697 118.0512 115.0999 86.3647 116.6535 114.4598 116.0515 114.673 107.7392 109.4665 113.0757 106.7341 108.3546 110.4727 108.734 118.2645 117.6406 124.0948 111.2202 110.8177 112.7847 107.6755 107.0893 106.9952 110.7362 113.3433 111.0012 106.1696 107.3443 107.9486 119.9519 116.3636 123.6707 110.4879 111.9071 111.3842 107.2727 107.9737 107.6263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 27 27 27 28 28 28 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 7 7 7 13 13 13 2 2 5 5 13 13 1 1 3 3 11 11 1 1 1 3 3 3 10 10 10 4 4 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 3 10 11 3 10 11 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 4 14 15 4 14 15 4 14 15 1 10 11 1 10 11 1 10 11 3 14 15 3 14 15 3 14 15 10 16 10 16 10 16 7 23 7 23 7 23 24 25 26 24 25 26 24 25 26 6 23 6 23 177.4389 56.5334 -62.9808 56.8719 -64.0335 176.4523 27.5517 -79.849 147.731 -84.7458 167.8535 35.4335 146.4977 39.097 -93.323 -27.5742 79.2252 -147.9886 83.6377 -169.563 -36.7768 -149.8741 -43.0748 89.7114 165.3758 -74.8825 45.0436 71.8099 -168.4484 -48.5223 -59.4213 60.3203 -179.7536 -175.6599 -56.4701 65.211 -74.4602 44.7296 166.4107 54.1394 173.3292 -64.9897 -27.909 -145.3283 87.598 85.5339 -31.8854 -158.9591 -146.6041 95.9766 -31.0971 -80.0115 43.7173 162.7344 -174.5035 -50.7747 68.2424 54.3694 178.0982 -62.8847 27.8791 145.8663 -87.4228 -80.7447 37.2425 163.9534 147.758 -94.2548 32.4561 -47.8991 131.9765 44.9627 -135.1616 178.0822 -2.0422 125.1074 -56.1974 3.5734 -177.7313 -116.5354 62.1599 -56.9013 62.5641 -176.9068 62.0263 -178.5084 -57.9792 -179.1872 -59.7218 60.8073 -1.0059 -179.6012 179.1272 0.5319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4962 LenP2D= 17779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.79D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00279 0.00346 0.00482 0.00959 0.01179 0.01667 0.02026 0.02340 0.02744 0.02812 0.02979 0.03085 0.03715 0.04160 0.04474 0.04881 0.05211 0.05275 0.05283 0.05523 0.05638 0.05658 0.05715 0.05835 0.06105 0.06410 0.06599 0.07144 0.08205 0.09000 0.09235 0.11143 0.11916 0.13192 0.14368 0.15912 0.15931 0.15998 0.16000 0.16000 0.16000 0.16000 0.16009 0.16030 0.16136 0.16241 0.16427 0.19297 0.20930 0.21215 0.23595 0.25656 0.25906 0.27480 0.28670 0.29334 0.30273 0.31177 0.33022 0.33874 0.33984 0.34054 0.34117 0.34159 0.34204 0.34284 0.34296 0.34405 0.34475 0.34527 0.34773 0.34889 0.35673 0.35855 0.45292 0.45815 0.53173 RFO step: Lambda=-6.53047974D-07. 1 2 3 0.00155002 0.00000213 0.00000000 0.00000212 0.00000066 0.00000066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.82233 1.94047 1.93553 3.02239 3.01534 2.92768 2.91278 2.97737 2.95433 2.08527 2.97597 2.88253 2.08368 2.08038 2.08147 2.91203 2.92879 2.57632 2.07345 2.09206 2.09185 2.08446 2.09285 2.08396 2.09257 2.07718 2.08826 2.09359 2.08206 1.97144 1.99042 1.94734 1.47819 1.93422 2.13111 1.96411 2.05957 1.87383 1.51662 1.98874 2.03597 1.90319 2.07648 1.91486 1.51931 1.90468 2.06071 1.85596 2.08474 1.98259 1.50418 2.05164 1.97247 2.01819 1.98590 1.90680 1.91329 1.96601 1.84493 1.88198 1.92729 1.93073 2.06420 2.09281 2.12616 1.92646 1.91915 1.98084 1.87759 1.88028 1.87590 1.91372 1.96733 1.93481 1.86985 1.86907 1.90539 2.09863 2.05125 2.13300 1.91124 1.93008 1.94927 1.88848 1.90508 1.87840 -2.87626 1.31142 -0.79893 1.15943 -0.93607 -3.04642 0.50020 -1.41060 2.61267 -1.45658 2.91581 0.65589 2.59277 0.68197 -1.57795 -0.50038 1.35451 -2.63025 1.42584 -3.00246 -0.70404 -2.65970 -0.80482 1.49361 2.87416 -1.34023 0.76150 1.25266 -2.96174 -0.86001 -1.04210 1.02669 3.12842 -3.10260 -1.02127 1.12056 -1.32022 0.76111 2.90294 0.92069 3.00202 -1.13934 -0.50629 -2.54859 1.48784 1.48839 -0.55392 -2.80067 -2.58171 1.65917 -0.58758 -1.32119 0.82487 2.93619 -2.98274 -0.83669 1.27464 0.99807 -3.13907 -1.02774 0.50751 2.58141 -1.47348 -1.39626 0.67764 2.90593 2.61579 -1.59349 0.63480 -0.85045 2.29621 0.76528 -2.37124 3.09354 -0.04299 2.09438 -1.02117 -0.01909 -3.13464 -2.12827 1.03937 -0.98890 1.09059 -3.10120 1.07914 -3.12456 -1.03317 -3.12202 -1.04253 1.04886 0.04594 -3.12295 -3.10083 0.01347 -0.00007 0.00014 0.00007 0.00004 0.00007 0.00001 0.00001 0.00010 0.00007 0.00005 0.00005 0.00002 0.00005 0.00007 0.00005 0.00012 -0.00002 0.00009 0.00007 0.00004 0.00006 0.00006 0.00004 0.00009 0.00006 0.00009 0.00009 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00005 0.00001 -0.00007 -0.00004 0.00003 0.00003 -0.00002 -0.00006 0.00008 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00007 0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00003 -0.00011 0.00008 0.00000 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00004 0.00001 0.00003 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00006 0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00011 0.00019 0.00021 -0.00007 0.00024 -0.00005 0.00010 0.00021 0.00047 0.00001 0.00029 0.00001 0.00004 0.00004 0.00011 0.00040 0.00000 0.00021 0.00016 0.00003 0.00005 0.00016 0.00006 0.00010 0.00000 0.00004 0.00018 0.00002 0.00005 0.00027 0.00053 0.00013 0.00006 0.00045 -0.00060 -0.00016 0.00047 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-0.00040 -0.00030 -0.00125 -0.00123 -0.00112 -0.00207 0.00098 0.00009 0.00093 0.00005 0.00103 0.00015 0.00194 0.00179 0.00130 0.00115 0.00115 0.00100 -0.00020 0.00009 0.00068 0.00029 0.00059 0.00117 0.00035 0.00065 0.00123 -0.00149 -0.00136 -0.00059 -0.00046 2.82196 1.94080 1.93576 3.02214 3.01578 2.92760 2.91278 2.97777 2.95479 2.08544 2.97631 2.88250 2.08384 2.08063 2.08171 2.91273 2.92866 2.57649 2.07371 2.09218 2.09207 2.08474 2.09298 2.08434 2.09275 2.07746 2.08863 2.09368 2.08220 1.97140 1.99066 1.94742 1.47837 1.93493 2.12993 1.96356 2.06037 1.87388 1.51662 1.98867 2.03605 1.90298 2.07658 1.91492 1.51911 1.90504 2.05996 1.85615 2.08424 1.98333 1.50420 2.05182 1.97315 2.01765 1.98659 1.90605 1.91394 1.96580 1.84436 1.88192 1.92740 1.93084 2.06388 2.09223 2.12707 1.92629 1.91963 1.98085 1.87759 1.88011 1.87576 1.91459 1.96754 1.93430 1.86940 1.86946 1.90490 2.09888 2.05026 2.13374 1.91103 1.93038 1.94962 1.88867 1.90430 1.87851 -2.87281 1.31464 -0.79534 1.16259 -0.93315 -3.04313 0.50021 -1.41035 2.61282 -1.45609 2.91654 0.65651 2.59357 0.68301 -1.57701 -0.50041 1.35463 -2.62938 1.42662 -3.00153 -0.70236 -2.65865 -0.80362 1.49555 2.87429 -1.33993 0.76197 1.25249 -2.96173 -0.85984 -1.04295 1.02601 3.12791 -3.10643 -1.02495 1.11601 -1.32401 0.75748 2.89844 0.91684 2.99832 -1.14390 -0.50633 -2.54806 1.48863 1.48825 -0.55348 -2.79998 -2.58187 1.65959 -0.58691 -1.32192 0.82424 2.93571 -2.98334 -0.83719 1.27429 0.99745 -3.13958 -1.02811 0.50743 2.58144 -1.47441 -1.39666 0.67735 2.90469 2.61457 -1.59461 0.63273 -0.84947 2.29630 0.76622 -2.37119 3.09457 -0.04284 2.09631 -1.01938 -0.01780 -3.13349 -2.12712 1.04037 -0.98910 1.09068 -3.10053 1.07943 -3.12397 -1.03200 -3.12167 -1.04189 1.05009 0.04445 -3.12431 -3.10141 0.01301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000036 0.009166 0.001550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.470993e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 6 27 28 3 4 8 9 5 6 12 5 7 13 14 15 10 11 10 16 17 18 19 20 21 22 23 24 25 26 1.4935 1.0269 1.0242 1.5994 1.5956 1.5493 1.5414 1.5756 1.5634 1.1035 1.5748 1.5254 1.1026 1.1009 1.1015 1.541 1.5499 1.3633 1.0972 1.1071 1.107 1.103 1.1075 1.1028 1.1073 1.0992 1.1051 1.1079 1.1018 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-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 6 6 27 3 3 3 4 4 8 2 2 2 5 5 6 2 2 2 5 5 7 3 3 3 4 4 14 1 1 1 3 3 10 4 4 10 2 2 2 17 17 18 2 2 2 20 20 21 6 6 7 6 6 6 24 24 25 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 27 28 28 4 8 9 8 9 9 5 6 12 6 12 12 5 7 13 7 13 13 4 14 15 14 15 15 3 10 11 10 11 11 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 7 23 23 24 25 26 25 26 26 112.9551 114.0425 111.5744 84.694 110.8226 122.1039 112.5349 118.0044 107.3628 86.896 113.9465 116.6522 109.045 118.9735 109.7132 87.0501 109.1301 118.07 106.3388 119.4466 113.5941 86.1833 117.5504 113.014 115.6338 113.7839 109.2518 109.6236 112.6442 105.7068 107.8296 110.4259 110.6229 118.27 119.9092 121.8202 110.3783 109.9595 113.4936 107.5782 107.7322 107.4813 109.6478 112.7199 110.8566 107.1346 107.09 109.1708 120.2425 117.528 122.2119 109.5058 110.5852 111.6848 108.202 109.1528 107.6241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 27 27 27 28 28 28 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 7 7 7 13 13 13 2 2 5 5 13 13 1 1 3 3 11 11 1 1 1 3 3 3 10 10 10 4 4 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 3 10 11 3 10 11 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 4 14 15 4 14 15 4 14 15 1 10 11 1 10 11 1 10 11 3 14 15 3 14 15 3 14 15 10 16 10 16 10 16 7 23 7 23 7 23 24 25 26 24 25 26 24 25 26 6 23 6 -164.7976 75.1389 -45.7751 66.4305 -53.6329 -174.5469 28.6592 -80.8212 149.695 -83.4561 167.0635 37.5797 148.5545 39.0741 -90.4097 -28.6694 77.6075 -150.7023 81.6945 -172.0286 -40.3384 -152.3895 -46.1125 85.5776 164.6774 -76.7898 43.6306 71.7719 -169.6953 -49.2749 -59.7081 58.8248 179.2451 -177.7657 -58.5145 64.2034 -75.6429 43.6083 166.3262 52.7516 172.0029 -65.2792 -29.0082 -146.0237 85.2468 85.2782 -31.7373 -160.4667 -147.9208 95.0637 -33.6658 -75.6983 47.2613 168.2314 -170.8982 -47.9386 73.0315 57.185 -179.8553 -58.8852 29.078 147.904 -84.4244 -79.9998 38.8262 166.4978 149.8739 -91.3001 36.3715 -48.7272 131.5633 43.8476 -135.8619 177.2465 -2.4629 119.9989 -58.509 -1.0939 -179.6017 -121.9407 59.5514 -56.6597 62.486 -177.6859 61.8301 -179.0243 -59.1962 -178.8785 -59.7328 60.0953 2.6321 -178.9319 -177.6643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 134.1137 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.250600 0.000000 2.492573 1.581364 0.000000 3.958406 1.582944 2.137901 0.000000 3.836811 2.170953 1.562634 1.561479 0.000000 1.491369 2.623151 1.561088 2.825564 2.511534 0.000000 3.587814 2.512431 2.720541 1.510479 2.465924 2.496208 0.000000 4.478304 1.531928 2.573341 2.590929 2.888850 3.961258 3.881924 0.000000 3.154586 1.519995 2.697620 2.650021 3.573924 3.115951 2.945428 2.472016 0.000000 2.528238 2.880333 2.513700 2.449794 2.805860 1.539018 1.341800 4.386034 3.134647 0.000000 2.433820 3.952181 2.548669 3.874343 3.043118 1.541298 3.508542 5.120223 4.642876 2.503575 0.000000 2.731328 2.287338 1.092410 3.126743 2.289320 2.219644 3.812022 2.761625 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138 139 140 141 142 143 144 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15940 0.83091 0.84127 0.81905 0.95825 0.96105 1.14043 0.14501 0.25801 0.47972 1.17439 0.81396 0.72706 0.47466 0.85827 0.84225 0.86056 -0.06095 -0.02436 -0.02873 1.17437 0.81398 0.72284 0.63783 0.84976 0.86440 0.88891 -0.00048 0.14641 0.25020 1.17433 0.81405 0.72604 0.61807 0.89754 0.86936 0.85590 0.19119 0.10574 0.02294 1.17430 0.81412 0.72494 0.64264 0.91402 0.87078 0.87070 0.27746 0.15280 0.11793 1.17443 0.81395 0.73380 0.50860 0.88314 0.78843 0.86778 0.05198 -0.06319 -0.03568 1.17442 0.81406 0.75353 0.49812 0.88897 0.83624 0.87733 0.01600 0.20062 0.14725 1.17422 0.81422 0.72537 0.70663 0.88737 0.92474 0.91381 0.17175 0.24268 0.22609 1.17420 0.81421 0.72353 0.71640 0.93205 0.90150 0.90176 0.25575 0.19307 0.18861 1.17442 0.81402 0.74978 0.51156 0.91771 0.82132 0.86501 0.12352 0.18491 0.14321 1.17423 0.81419 0.72792 0.69064 0.88747 0.92847 0.90456 0.17644 0.24364 0.20124 0.52311 0.20258 0.52537 0.22453 0.52115 0.24054 0.52005 0.24941 0.52204 0.24698 0.51519 0.26928 0.51434 0.26642 0.51765 0.24921 0.51383 0.26983 0.51402 0.24524 0.51517 0.27573 0.52283 0.24540 0.51128 0.25114 0.51591 0.27866 0.51591 0.26045 0.51180 0.23877 0.51041 0.21048 -0.3884 0.3976 -1.0278 1.1685 -66.2579 -70.7244 -67.8696 0.3063 -2.9481 2.5096 2.0260 -2.4405 0.4144 0.3063 -2.9481 2.5096 10.5853 7.6549 -2.9884 -5.3350 3.2740 -10.5262 2.0505 4.8097 -8.9034 6.8010 -1079.7484 -558.8852 -478.9675 -27.9841 -24.2242 -6.0089 -0.1610 -14.5861 -23.0509 -284.2875 -258.8263 -164.0849 8.1586 -15.7346 -9.5050 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 0 134.1137 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235128 0.000000 2.498597 1.599380 0.000000 3.954064 1.595648 2.152234 0.000000 3.871190 2.183461 1.575559 1.574818 0.000000 1.493511 2.651768 1.563363 2.862600 2.556169 0.000000 3.572857 2.543249 2.724188 1.525367 2.481600 2.519826 0.000000 4.476879 1.549263 2.592271 2.615557 2.883769 3.990692 3.929549 0.000000 3.155856 1.541376 2.748489 2.689161 3.623376 3.189215 3.026211 2.490243 0.000000 2.525343 2.929829 2.508785 2.480986 2.818114 1.540979 1.363327 4.443277 3.259792 0.000000 2.426081 3.998015 2.556826 3.976323 3.149737 1.549851 3.604339 5.148728 4.718839 2.541465 0.000000 2.722858 2.314958 1.103476 3.161118 2.320433 2.196720 3.825047 2.793294 3.344337 3.474837 2.786067 0.000000 5.021453 2.327591 3.170598 1.102634 2.324471 3.962094 2.211094 2.864685 3.263433 3.422160 5.027985 4.091656 0.000000 4.191230 3.175078 2.301930 2.278613 1.100892 2.723340 2.648665 3.984566 4.495413 2.807240 2.840804 2.985230 2.945297 0.000000 4.720392 2.644763 2.247791 2.256630 1.101467 3.516740 3.467141 2.716236 4.183859 3.912949 3.982559 2.604967 2.634114 1.795781 0.000000 4.487419 3.437408 3.813303 2.280289 3.402805 3.536821 1.097225 4.722959 3.694183 2.154062 4.526374 4.915986 2.514860 3.444910 4.301329 0.000000 5.291773 2.195520 3.545535 2.962408 3.622868 4.829678 4.266321 1.107072 2.726878 5.013790 6.082713 3.877894 2.833569 4.693582 3.432029 4.853529 0.000000 4.462938 2.190068 2.972342 3.566079 3.668180 4.301166 4.728424 1.106958 2.713002 5.011562 5.424625 2.815616 3.938566 4.747179 3.498300 5.583393 1.786385 0.000000 5.011546 2.231464 2.758607 2.830674 2.621748 4.296698 4.284824 1.103047 3.487297 4.821757 5.195467 2.821361 2.984686 3.660605 2.050997 5.095282 1.784984 1.782035 0.000000 4.249575 2.179523 3.658651 3.071700 4.250781 4.222551 3.536604 2.655775 1.107487 4.075154 5.751130 4.261793 3.281823 5.165862 4.673417 3.963955 2.418993 2.955207 3.701779 0.000000 2.833308 2.214721 3.060697 2.885079 3.909378 2.951554 2.626793 3.478977 1.102783 2.676385 4.488082 3.807474 3.539442 4.576758 4.686380 3.165200 3.716528 3.771320 4.386177 1.778286 0.000000 3.048242 2.194858 3.073401 3.618964 4.256526 3.500118 3.979387 2.779866 1.107339 3.940526 4.944078 3.328132 4.256965 5.152414 4.728495 4.722389 3.144821 2.538809 3.798059 1.781437 1.801207 0.000000 2.886501 3.971186 3.529259 3.508013 3.855252 2.269049 2.159752 5.505622 4.054490 1.099199 2.890435 4.407664 4.356702 3.664464 4.956565 2.527806 6.038359 6.027498 5.918781 4.837039 3.252590 4.670329 0.000000 2.627343 4.348330 2.804285 4.623108 3.615574 2.183331 4.504633 5.274213 5.088170 3.496923 1.105061 2.579309 5.679105 3.455895 4.235636 5.496219 6.302693 5.356377 5.259856 6.154573 5.019058 5.099678 3.902998 0.000000 2.694062 4.828994 3.526440 4.737525 4.111598 2.199289 4.041277 6.099917 5.321185 2.794432 1.107881 3.809629 5.776266 3.695902 5.015523 4.808385 6.984707 6.363238 6.232221 6.356910 4.884815 5.537499 2.701700 1.792598 0.000000 3.410633 4.243313 2.814458 3.866622 2.819494 2.208587 3.591990 5.296680 5.213101 2.811489 1.101776 3.137532 4.805197 2.174135 3.574461 4.439613 6.196032 5.732991 5.150739 6.157132 5.042240 5.591754 3.224571 1.798328 1.783384 0.000000 1.026853 4.215007 3.406093 4.769528 4.657428 2.116896 4.137079 5.498722 4.047494 2.900594 2.550433 3.605515 5.837988 4.792352 5.561002 4.939763 6.298835 5.481759 6.010956 5.109002 3.540784 3.931512 2.882098 2.768880 2.383199 3.610080 0.000000 1.024236 3.003249 2.806269 3.909646 4.185883 2.127460 3.558731 4.230664 2.461994 2.755070 3.363040 3.130686 4.885093 4.678067 5.007598 4.379109 4.896416 4.170134 4.961153 3.499796 2.075442 2.269237 3.135368 3.613217 3.627887 4.265195 1.696159 0.000000 1.6522143 1.0058005 0.9427029 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= 143 143 143 143 144 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4957 LenP2D= 17717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.80D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -445.035003115519 -445.121609639223 -0.086606523704 -445.323198994814 -0.201589355590 -445.325912416367 -0.002713421554 -445.328521355884 -0.002608939517 -445.328564904407 -0.000043548523 -445.328570817571 -0.000005913164 -445.328776372615 -0.000205555044 -445.328776494507 -0.000000121892 -445.328776707564 -0.000000213057 -445.328776948491 -0.000000240927 -445.328776953055 -0.000000004565 -445.328776953228 -0.000000000172 -445.328776953248 -0.000000000020 -445.328776953245 0.000000000003 -445.328776953 15 4.434158108150e+02 -2.389467156132e+03 8.229521879705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52803945e-01 1.56443205e-01 -4.04384895e-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 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 -0.002261484 0.002586873 0.004725531 -0.000664097 0.000762144 -0.001270149 0.004348099 0.004241635 -0.001488574 -0.001332833 0.000228436 0.003522385 -0.000205376 0.002973839 0.003986551 0.000487787 -0.002009299 0.002438978 -0.014982919 0.010120499 -0.001730265 0.000001839 0.002627002 0.004564068 0.001094887 -0.004660858 -0.006114841 0.007907081 -0.008842255 0.010407920 -0.001111199 -0.000919146 0.005218073 0.003613245 -0.005483641 0.004399958 -0.005478974 0.004739102 -0.004268699 0.002190289 0.003892916 -0.000829706 -0.005411506 -0.001272421 0.003455626 0.002024805 0.004641829 -0.009867644 -0.005461056 0.000758370 -0.005270214 0.000095644 -0.006930373 0.001636788 -0.000226968 0.003495928 0.004730667 -0.006688699 0.000339521 -0.001913469 0.003551909 0.001559037 -0.002157200 -0.001501609 -0.007266228 0.002469958 0.009086642 0.001481883 -0.008228884 -0.000832471 -0.004454221 0.003350122 0.006546467 -0.000472445 -0.005851164 0.000717586 0.004372315 0.000248349 0.015329447 -0.000739266 -0.003246400 -0.010836538 -0.005771176 -0.002917763 0.015329447 0.005000699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -445.334444876535 -445.334456908505 -0.000012031970 -445.334456534786 0.000000373719 -445.334457131370 -0.000000596584 -445.334457179912 -0.000000048542 -445.334457181546 -0.000000001634 -445.334457181690 -0.000000000144 -445.334457181717 -0.000000000028 -445.334457182 8 4.429064326384e+02 -2.376082664961e+03 8.166291817594e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -13.965523 -9.934233 -9.907988 -9.897159 -9.891897 -9.891489 -9.885906 -9.884373 -9.877018 -9.876967 -9.874545 -0.812552 -0.772787 -0.691659 -0.659025 -0.652111 -0.606037 -0.592414 -0.542880 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15936 0.83102 0.83289 0.81476 0.95112 0.97093 1.13999 0.14898 0.28197 0.47396 1.17446 0.81396 0.72581 0.50185 0.84953 0.83417 0.85062 -0.04470 -0.02430 -0.02508 1.17442 0.81397 0.72264 0.64362 0.84676 0.85575 0.88116 -0.01432 0.12881 0.24880 1.17438 0.81407 0.72510 0.63055 0.88994 0.86227 0.84935 0.19118 0.10273 0.02519 1.17435 0.81413 0.72553 0.64726 0.90537 0.86847 0.86321 0.27129 0.16461 0.11279 1.17445 0.81396 0.73402 0.51224 0.88244 0.78423 0.86469 0.05039 -0.05736 -0.01644 1.17446 0.81409 0.75303 0.51677 0.88382 0.82267 0.87109 0.01363 0.20830 0.14753 1.17426 0.81424 0.72415 0.71446 0.87988 0.91849 0.90620 0.17284 0.23894 0.22172 1.17424 0.81424 0.72220 0.72855 0.92331 0.89605 0.89453 0.24149 0.19537 0.19031 1.17446 0.81406 0.75017 0.52663 0.91210 0.80966 0.85896 0.10802 0.18475 0.14557 1.17426 0.81423 0.72626 0.70345 0.87805 0.92854 0.89897 0.17424 0.25745 0.19211 0.51864 0.22626 0.52008 0.24198 0.51718 0.24413 0.51684 0.26194 0.51565 0.26263 0.51072 0.27895 0.51008 0.27379 0.51461 0.25794 0.50991 0.28021 0.51188 0.25808 0.51000 0.27785 0.51529 0.26626 0.50840 0.25919 0.51078 0.29022 0.51240 0.25842 0.50345 0.23795 0.50322 0.21502 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 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 -0.604967 0.343698 -0.301595 -0.264761 -0.547014 0.257378 -0.205388 -0.765180 -0.780281 -0.284378 -0.747556 0.255098 0.237934 0.238689 0.221223 0.221723 0.210329 0.216139 0.227452 0.209880 0.230034 0.212151 0.218448 0.232405 0.198999 0.229181 0.258598 0.281760 0.00000 1.13168866e-02 7.91157823e-02 -3.29338354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0288 0.2011 -0.8371 0.8614 -64.9736 -70.7904 -68.0833 -0.6776 -2.0891 2.1128 2.9755 -2.8413 -0.1342 -0.6776 -2.0891 2.1128 15.7890 4.5665 -2.3701 -2.0306 -1.3929 -8.3177 2.0890 4.0922 -7.9925 5.2082 -1096.3119 -572.5003 -488.6105 -38.8582 -19.6427 -11.3146 1.0085 -15.1275 -22.2897 -281.2025 -267.6639 -166.0359 5.2222 -12.7192 -9.1891 0 -445.3344572 9.723E-9 6.412E-5 2.2122432,-2.1124679,-0.0997752,-0.5037605,-1.5531696,1.5708194 C01 [X(C10H17N1)] 0.0113169 0.0791158 -0.3293384 @ -0.000031120 0.000116264 0.000094286 -0.000066324 -0.000005651 0.000057294 -0.000020536 -0.000078009 -0.000092271 0.000124406 0.000072595 -0.000111357 -0.000054596 -0.000075950 0.000036611 0.000080584 -0.000132256 0.000104503 0.000027719 0.000067149 0.000013308 0.000046637 0.000032152 -0.000069098 -0.000076093 0.000043696 0.000123714 -0.000139513 0.000028391 -0.000082155 -0.000008095 -0.000043555 -0.000169249 0.000023565 -0.000035790 0.000038726 -0.000083069 -0.000005314 0.000054978 0.000041907 0.000070757 -0.000000444 0.000024339 0.000081343 0.000065946 -0.000072608 0.000058245 -0.000034101 -0.000029181 0.000027860 -0.000003416 -0.000026800 -0.000039306 0.000055958 -0.000005118 0.000045763 0.000070605 -0.000034469 -0.000013003 -0.000038069 0.000019470 0.000018680 -0.000091732 0.000033102 -0.000042139 0.000049731 0.000097874 -0.000083137 -0.000031989 0.000003100 -0.000044070 0.000067624 0.000035208 -0.000016259 -0.000040775 0.000023266 0.000010698 0.000032881 0.000122233 -0.000025730 -0.000041465 -0.000055891 -0.000033426 -0.000060045 134.1137 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000252445 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18081.inp" -scrdir="/scratch/" chk=000252445-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 000252445 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 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 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 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 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| 0.000417 0.000118 0.038691 0.008794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.310654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.2125967276 144 332 144 42 42 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 28 28 28 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 0 134.1137 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235128 0.000000 2.498597 1.599380 0.000000 3.954063 1.595647 2.152234 0.000000 3.871190 2.183461 1.575559 1.574818 0.000000 1.493511 2.651768 1.563363 2.862599 2.556170 0.000000 3.572857 2.543249 2.724189 1.525367 2.481601 2.519826 0.000000 4.476878 1.549262 2.592271 2.615557 2.883769 3.990691 3.929548 0.000000 3.155857 1.541376 2.748489 2.689161 3.623377 3.189214 3.026211 2.490242 0.000000 2.525342 2.929829 2.508786 2.480987 2.818115 1.540979 1.363328 4.443277 3.259792 0.000000 2.426081 3.998014 2.556826 3.976322 3.149738 1.549851 3.604339 5.148727 4.718839 2.541465 0.000000 2.722858 2.314959 1.103476 3.161118 2.320434 2.196720 3.825047 2.793295 3.344337 3.474838 2.786066 0.000000 5.021453 2.327590 3.170599 1.102634 2.324471 3.962093 2.211094 2.864685 3.263433 3.422160 5.027985 4.091656 0.000000 4.191230 3.175077 2.301930 2.278612 1.100892 2.723340 2.648665 3.984566 4.495413 2.807240 2.840804 2.985230 2.945297 0.000000 4.720392 2.644762 2.247791 2.256629 1.101466 3.516740 3.467140 2.716236 4.183859 3.912949 3.982559 2.604967 2.634114 1.795781 0.000000 4.487419 3.437408 3.813304 2.280290 3.402806 3.536820 1.097225 4.722959 3.694184 2.154062 4.526374 4.915986 2.514860 3.444909 4.301329 0.000000 5.291773 2.195520 3.545535 2.962408 3.622868 4.829678 4.266321 1.107072 2.726877 5.013790 6.082713 3.877895 2.833569 4.693582 3.432029 4.853530 0.000000 4.462938 2.190069 2.972342 3.566079 3.668181 4.301166 4.728424 1.106959 2.713002 5.011563 5.424625 2.815616 3.938566 4.747179 3.498301 5.583394 1.786385 0.000000 5.011546 2.231464 2.758607 2.830674 2.621747 4.296698 4.284824 1.103047 3.487296 4.821757 5.195467 2.821362 2.984686 3.660605 2.050997 5.095282 1.784984 1.782035 0.000000 4.249574 2.179523 3.658650 3.071700 4.250780 4.222550 3.536603 2.655774 1.107486 4.075154 5.751129 4.261793 3.281823 5.165861 4.673417 3.963956 2.418992 2.955207 3.701779 0.000000 2.833307 2.214721 3.060697 2.885079 3.909378 2.951553 2.626794 3.478976 1.102783 2.676385 4.488082 3.807474 3.539442 4.576758 4.686380 3.165200 3.716528 3.771320 4.386177 1.778285 0.000000 3.048242 2.194858 3.073401 3.618963 4.256526 3.500117 3.979387 2.779866 1.107339 3.940526 4.944078 3.328132 4.256965 5.152414 4.728495 4.722389 3.144821 2.538809 3.798059 1.781437 1.801206 0.000000 2.886501 3.971186 3.529260 3.508013 3.855253 2.269049 2.159752 5.505622 4.054491 1.099199 2.890435 4.407664 4.356702 3.664464 4.956565 2.527806 6.038359 6.027499 5.918782 4.837040 3.252590 4.670330 0.000000 2.627344 4.348330 2.804286 4.623108 3.615574 2.183332 4.504634 5.274214 5.088171 3.496923 1.105060 2.579309 5.679105 3.455896 4.235637 5.496219 6.302693 5.356378 5.259857 6.154573 5.019059 5.099678 3.902999 0.000000 2.694062 4.828993 3.526440 4.737525 4.111599 2.199289 4.041277 6.099916 5.321185 2.794432 1.107881 3.809628 5.776266 3.695902 5.015523 4.808385 6.984707 6.363238 6.232221 6.356909 4.884814 5.537499 2.701700 1.792598 0.000000 3.410633 4.243312 2.814459 3.866621 2.819495 2.208587 3.591989 5.296680 5.213101 2.811489 1.101776 3.137532 4.805197 2.174135 3.574462 4.439612 6.196032 5.732992 5.150740 6.157131 5.042240 5.591754 3.224571 1.798328 1.783384 0.000000 1.026853 4.215007 3.406093 4.769527 4.657428 2.116896 4.137079 5.498722 4.047494 2.900594 2.550434 3.605514 5.837988 4.792352 5.561003 4.939763 6.298835 5.481759 6.010956 5.109001 3.540784 3.931511 2.882098 2.768880 2.383199 3.610080 0.000000 1.024236 3.003248 2.806268 3.909646 4.185883 2.127459 3.558731 4.230663 2.461994 2.755069 3.363039 3.130686 4.885092 4.678066 5.007598 4.379109 4.896416 4.170134 4.961152 3.499795 2.075442 2.269236 3.135369 3.613217 3.627887 4.265195 1.696159 0.000000 C10H17N 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 0 134.1137 AuxInfo=1/0/N:8,9,11,7,10,5,4,3,2,6,1/E:(1,2)/CRV:4.3,5.3/rA:28NCCCCCC3CCC3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3s4;s1s3;s4;s2;s2;s6s7;s6;s3;s4;s5;s5;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6522142 1.0058005 0.9427030 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= 5050 NPrTT= 25035 LenC2= 4957 LenP2D= 17717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.80D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 144 144 144 144 144 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -445.055089825604 -445.135312581775 -0.080222756171 -445.328746330855 -0.193433749079 -445.331249203859 -0.002502873004 -445.334251930583 -0.003002726724 -445.334434939281 -0.000183008698 -445.334453536110 -0.000018596829 -445.334456562276 -0.000003026166 -445.334359247504 0.000097314771 -445.334359587741 -0.000000340237 -445.334359570312 0.000000017429 -445.334359603629 -0.000000033317 -445.334359604746 -0.000000001117 -445.334359605002 -0.000000000256 -445.334359605008 -0.000000000007 -445.334359605024 -0.000000000015 -445.334359605 16 4.429068073485e+02 -2.376083002008e+03 8.166292383266e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034390. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.92D-15 1.15D-09 XBig12= 1.45D+02 6.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.92D-15 1.15D-09 XBig12= 3.61D+01 2.18D+00. 84 vectors produced by pass 2 Test12= 4.92D-15 1.15D-09 XBig12= 8.28D-02 3.34D-02. 84 vectors produced by pass 3 Test12= 4.92D-15 1.15D-09 XBig12= 1.75D-05 4.10D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.15D-09 XBig12= 8.26D-10 2.69D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.15D-09 XBig12= 4.20D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.118 3.708 102.790 -2.161 -2.289 98.902 203.156 19.450 177.777 -11.123 -12.302 167.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.700S Wed Feb 7 16:54:52 2018 -13.96553 -9.93423 -9.90799 -9.89715 -9.89190 -9.89147 -9.88590 -9.88436 -9.87703 -9.87697 -9.87455 -0.81255 -0.77278 -0.69165 -0.65902 -0.65211 -0.60604 -0.59241 -0.54288 -0.50960 -0.50054 -0.44885 -0.42970 -0.41898 -0.40560 -0.38628 -0.37443 -0.36578 -0.35764 -0.34963 -0.33033 -0.32355 -0.32196 -0.31405 -0.30993 -0.29989 -0.28207 -0.25691 -0.25117 -0.23779 -0.20478 -0.17050 -0.02079 0.07135 0.08634 0.09952 0.10400 0.10553 0.11199 0.12773 0.13248 0.13780 0.14473 0.14853 0.15708 0.15987 0.16056 0.17103 0.17437 0.18404 0.19032 0.20141 0.20546 0.21524 0.21923 0.22561 0.23871 0.24233 0.25477 0.26962 0.27196 0.29501 0.30365 0.30886 0.31298 0.31559 0.34573 0.35624 0.36317 0.36943 0.38842 0.39678 0.40216 0.40606 0.43081 0.43368 0.43502 0.45813 0.46606 0.47776 0.48988 0.50450 0.50846 0.53207 0.54036 0.55796 0.59788 0.61306 0.63087 0.64343 0.65946 0.68736 0.71045 0.77643 0.81311 0.82925 0.89118 0.90765 0.94638 0.95821 0.97460 1.00490 1.02405 1.04171 1.07223 1.07828 1.10351 1.11261 1.12185 1.13323 1.15171 1.16772 1.18194 1.18733 1.23442 1.26267 1.29599 1.30791 1.32887 1.36840 1.40540 1.46238 1.55603 22.43139 22.54963 22.59195 22.61264 22.65044 22.66622 22.67072 22.69549 22.70761 22.74697 31.52446 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 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 -0.604900 0.343536 -0.301067 -0.264530 -0.546996 0.256953 -0.205426 -0.765079 -0.780251 -0.284274 -0.747582 0.254976 0.237896 0.238639 0.221149 0.221702 0.210282 0.216101 0.227414 0.209860 0.230029 0.212146 0.218441 0.232412 0.199023 0.229195 0.258595 0.281758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.064547 0.343536 -0.046091 -0.026635 -0.087209 0.256953 0.016276 -0.111282 -0.128216 -0.065833 -0.086952 0.00000 4.07671740e-03 2.05441602e-02 3.38058865e-01 1.23118423e+02 3.70828958e+00 1.02790344e+02 -2.16137961e+00 -2.28933163e+00 9.89016039e+01 -23.9336 -22.4986 -0.0005 -0.0001 -0.0001 6.4546 141.1453 155.3794 182.4560 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 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 141.0701 155.2601 182.4516 193.8200 218.8918 246.8976 277.5120 289.3718 310.1188 359.3838 375.3414 384.6708 424.0010 445.8684 461.9966 518.9704 559.9055 616.9179 627.9112 660.7312 728.3734 745.6473 825.6028 853.7121 889.1593 894.7290 921.2971 933.7210 943.8459 950.8008 955.1243 990.5486 1000.5182 1013.2545 1037.5247 1063.5730 1097.6180 1132.8268 1141.5481 1160.7943 1187.0712 1205.7486 1222.2263 1230.9499 1247.5921 1251.9012 1285.7743 1304.9303 1354.5816 1367.4360 1376.9263 1390.1153 1457.6133 1465.8688 1470.1868 1470.7789 1475.7365 1491.2412 1499.8713 1617.2773 1632.0336 2964.3738 2971.4856 2975.1342 3032.3896 3039.6259 3045.7859 3050.5335 3056.3810 3065.0349 3078.0815 3082.0453 3092.3230 3103.1659 3109.0437 3131.1344 3444.0923 3579.1301 1.9810 1.0889 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