Gaussian 09 GINC-KIMIK2030 CBGUSER 000173687 EM64L-G09RevD.01 15-Sep-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23680.inp" -scrdir="/scratch/" chk=000173687.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000173687 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 17 17 17 11 17 16 33 4 5 18 19 6 20 21 7 8 9 10 11 22 12 23 14 24 15 25 13 13 26 27 16 28 16 29 30 31 32 1.361 1.4269 1.3609 0.9726 1.5417 1.5093 1.0984 1.0985 1.4911 1.0988 1.0987 1.3859 1.3861 1.3948 1.395 1.395 1.0867 1.3947 1.0862 1.3948 1.0869 1.3949 1.0868 1.395 1.3949 1.0862 1.0846 1.395 1.0866 1.395 1.0866 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 1 1 7 8 8 13 11 11 12 9 9 16 10 10 16 2 2 14 1 1 1 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 33 5 18 19 18 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 22 22 12 23 23 14 24 24 15 25 25 7 13 13 13 26 26 12 27 27 16 28 28 16 29 29 14 15 15 30 31 32 31 32 32 117.0706 108.906 113.187 109.82 109.8314 109.3547 109.2702 105.0572 114.057 109.5079 109.5291 109.3653 109.2705 104.6915 119.3547 119.3466 121.2987 120.0052 119.9945 120.0003 119.3521 120.8451 119.8026 119.3502 121.1647 119.485 120.0044 120.6924 119.303 119.9998 120.6986 119.3015 120.0165 119.9922 119.9914 120.0062 119.9408 120.0531 120.0014 123.8468 116.1517 120.0022 119.282 120.7158 119.999 119.6677 120.3332 119.9808 120.025 119.9943 111.5549 111.5607 107.1624 112.2818 106.9646 106.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 33 33 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 1 1 7 7 8 8 26 26 9 9 28 28 10 10 29 29 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 11 11 17 17 17 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 13 30 31 32 14 15 6 20 21 6 20 21 6 20 21 7 8 7 8 7 8 9 10 9 10 9 10 11 22 11 22 12 23 12 23 14 24 14 24 15 25 15 25 1 13 1 13 13 26 13 26 16 28 16 28 16 29 16 29 12 27 12 27 11 27 11 27 2 15 2 15 2 14 2 14 179.9577 0.0023 63.2441 -63.2279 -179.9907 0.0154 179.9836 -179.097 57.9874 -56.2891 58.3815 -64.5341 -178.8107 -56.6763 -179.5919 66.1316 90.0003 -90.0383 -147.2197 32.7417 -32.7324 147.229 -90.0054 90.0097 32.9878 -146.9971 147.0458 -32.9391 179.9717 -0.1564 0.0111 179.883 -179.9696 0.159 -0.009 -179.8803 -179.9812 0.1408 0.0037 -179.8743 179.9902 -0.1459 0.0053 179.8692 -179.9717 -0.0164 0.155 -179.8897 0.0121 -179.9591 179.8857 -0.0855 -0.0172 -179.9701 179.8625 -0.0904 -0.0008 179.9645 -179.8665 0.0987 179.9751 -0.0456 0.0197 179.9991 -0.0176 -179.9985 179.9536 -0.0273 179.9899 0.0218 -0.0579 179.974 -179.9809 -0.0128 0.0541 -179.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7690 LenP2D= 25134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00303 0.00755 0.01337 0.01611 0.01637 0.02140 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02164 0.02167 0.02183 0.02207 0.02209 0.02213 0.02222 0.02258 0.04115 0.04159 0.05384 0.05473 0.08314 0.09253 0.09800 0.10695 0.12768 0.12883 0.14436 0.15253 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16021 0.16040 0.16158 0.16986 0.20639 0.21940 0.21983 0.22078 0.22392 0.22989 0.23540 0.23865 0.24678 0.24775 0.25088 0.25180 0.27079 0.30113 0.31650 0.33406 0.33817 0.33836 0.33855 0.33914 0.34080 0.34208 0.34611 0.35136 0.35185 0.35195 0.35209 0.35240 0.35253 0.35369 0.36562 0.38940 0.42215 0.42550 0.42737 0.43786 0.45595 0.46362 0.46484 0.46520 0.46726 0.47404 0.47785 0.52581 0.53086 0.53424 0.59941 RFO step: Lambda=-3.98885594D-08. 1 2 0.00035899 0.00000009 0.00000005 0.00000002 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 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 2.65709 2.76632 2.66202 1.86938 2.95799 2.87402 2.09167 2.09065 2.87300 2.09125 2.09154 2.66804 2.68820 2.67802 2.68496 2.67756 2.07067 2.66352 2.07215 2.67004 2.07311 2.66272 2.07332 2.67660 2.67439 2.07143 2.06738 2.67421 2.07549 2.67145 2.06760 2.09332 2.09323 2.07877 2.05017 1.93208 1.95682 1.89020 1.89148 1.92693 1.92977 1.86573 1.96126 1.89084 1.88749 1.92871 1.92943 1.86277 2.10406 2.10485 2.07368 2.11445 2.11142 2.05677 2.10715 2.11160 2.06443 2.09960 2.08778 2.09578 2.11945 2.08432 2.07940 2.12264 2.08276 2.07777 2.00877 2.17210 2.10231 2.11201 2.09277 2.07840 2.07163 2.11984 2.09171 2.08496 2.09702 2.10119 2.08401 2.12322 2.07594 2.14511 2.03954 2.09853 1.94402 1.94441 1.83504 1.91115 1.91384 1.91397 3.13861 -0.00011 1.07050 -1.06905 -3.14105 0.00463 3.14138 3.13977 1.00386 -1.00891 1.00942 -1.12650 -3.13927 -1.00860 3.13867 1.12590 1.60677 -1.49732 -2.56715 0.61195 -0.50611 2.67299 -1.60657 1.49870 0.50778 -2.67014 2.56605 -0.61186 -3.10138 0.04536 0.00337 -3.13308 3.10300 -0.04705 -0.00173 3.13140 3.10426 -0.04371 -0.00211 3.13310 -3.10456 0.04418 0.00188 -3.13257 -3.14125 -0.00241 -0.00467 3.13418 -0.00089 3.13624 -3.13398 0.00314 -0.00003 3.13618 -3.13526 0.00095 0.00050 -3.13636 3.13496 -0.00190 3.13834 0.00107 -0.00024 -3.13751 0.00187 3.13921 -3.13529 0.00205 3.13907 0.00249 0.00288 -3.13371 -3.13960 -0.00271 -0.00261 3.13428 0.00002 -0.00006 0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00017 0.00012 0.00004 -0.00016 -0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00007 -0.00005 0.00001 -0.00008 0.00000 -0.00008 0.00001 -0.00001 0.00002 0.00007 -0.00011 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 -0.00003 0.00007 0.00007 -0.00008 0.00009 -0.00004 0.00001 0.00001 0.00005 -0.00003 -0.00007 0.00003 -0.00005 0.00009 0.00006 -0.00010 -0.00006 0.00007 0.00002 0.00005 -0.00007 -0.00006 0.00008 -0.00002 0.00001 0.00003 -0.00004 0.00007 -0.00004 -0.00002 0.00006 -0.00009 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00005 -0.00005 -0.00027 0.00032 -0.00007 0.00013 -0.00006 -0.00003 0.00007 -0.00004 -0.00001 -0.00005 0.00006 0.00010 0.00011 0.00004 -0.00034 0.00005 0.00005 -0.00005 -0.00003 -0.00017 0.00012 -0.00003 -0.00011 -0.00011 -0.00020 -0.00011 -0.00027 -0.00019 -0.00009 -0.00026 -0.00025 -0.00016 -0.00032 0.00042 0.00045 0.00042 0.00045 0.00040 0.00043 -0.00035 -0.00040 -0.00034 -0.00038 -0.00035 -0.00040 0.00005 0.00009 0.00002 0.00006 -0.00001 -0.00006 0.00002 -0.00004 -0.00005 -0.00008 -0.00001 -0.00004 0.00004 0.00008 0.00000 0.00004 -0.00001 -0.00003 -0.00005 -0.00007 -0.00004 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00008 0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00010 -0.00008 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00004 -0.00003 0.00010 -0.00001 0.00001 -0.00001 0.00000 -0.00015 -0.00012 0.00007 0.00006 0.00008 0.00004 0.00003 0.00005 0.00007 0.00005 0.00008 0.00020 0.00013 0.00024 0.00017 0.00018 0.00011 -0.00014 -0.00008 -0.00010 -0.00005 -0.00017 -0.00011 -0.00006 -0.00008 0.00001 -0.00001 0.00003 0.00007 -0.00004 0.00000 0.00005 0.00006 0.00000 0.00001 -0.00006 -0.00006 -0.00001 -0.00001 -0.00008 0.00002 -0.00007 0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 0.00007 -0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00025 0.00017 0.00003 -0.00014 0.00000 -0.00002 -0.00002 0.00006 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00008 -0.00005 0.00000 -0.00006 0.00000 -0.00007 0.00001 0.00000 0.00000 0.00008 -0.00012 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 0.00007 0.00007 -0.00006 0.00019 -0.00012 0.00004 0.00002 0.00006 -0.00003 -0.00010 -0.00001 -0.00002 0.00011 0.00008 -0.00012 -0.00008 0.00003 0.00003 0.00004 -0.00007 -0.00009 0.00008 0.00001 0.00001 0.00004 -0.00005 0.00007 -0.00004 -0.00003 0.00003 -0.00010 0.00007 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00009 0.00007 -0.00005 -0.00027 0.00032 -0.00008 0.00013 -0.00005 -0.00005 0.00009 -0.00004 -0.00002 -0.00008 0.00009 0.00011 0.00010 0.00009 -0.00032 0.00001 0.00002 0.00005 -0.00004 -0.00016 0.00010 -0.00003 -0.00026 -0.00023 -0.00013 -0.00005 -0.00020 -0.00015 -0.00007 -0.00021 -0.00018 -0.00010 -0.00024 0.00062 0.00058 0.00066 0.00062 0.00058 0.00054 -0.00049 -0.00048 -0.00044 -0.00043 -0.00052 -0.00051 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00010 -0.00001 -0.00012 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00008 0.00010 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 2.65709 2.76607 2.66218 1.86941 2.95785 2.87402 2.09165 2.09063 2.87307 2.09122 2.09151 2.66803 2.68815 2.67803 2.68488 2.67751 2.07067 2.66347 2.07214 2.66997 2.07312 2.66272 2.07332 2.67667 2.67427 2.07143 2.06734 2.67418 2.07545 2.67141 2.06757 2.09338 2.09330 2.07871 2.05036 1.93196 1.95686 1.89023 1.89155 1.92691 1.92968 1.86572 1.96124 1.89095 1.88756 1.92859 1.92935 1.86280 2.10410 2.10489 2.07361 2.11436 2.11150 2.05678 2.10716 2.11163 2.06438 2.09967 2.08773 2.09576 2.11948 2.08422 2.07947 2.12264 2.08279 2.07774 2.00878 2.17207 2.10233 2.11202 2.09268 2.07847 2.07157 2.11957 2.09203 2.08489 2.09715 2.10114 2.08396 2.12332 2.07590 2.14509 2.03946 2.09862 1.94413 1.94452 1.83513 1.91083 1.91386 1.91399 3.13866 -0.00015 1.07034 -1.06895 -3.14108 0.00438 3.14116 3.13964 1.00381 -1.00911 1.00927 -1.12656 -3.13948 -1.00878 3.13857 1.12565 1.60739 -1.49674 -2.56649 0.61257 -0.50554 2.67352 -1.60706 1.49822 0.50734 -2.67057 2.56553 -0.61237 -3.10140 0.04536 0.00339 -3.13303 3.10301 -0.04705 -0.00176 3.13137 3.10427 -0.04374 -0.00212 3.13306 -3.10458 0.04420 0.00187 -3.13254 -3.14135 -0.00241 -0.00478 3.13415 -0.00089 3.13625 -3.13397 0.00316 -0.00002 3.13620 -3.13522 0.00101 0.00052 -3.13634 3.13495 -0.00191 3.13842 0.00117 -0.00025 -3.13750 0.00189 3.13921 -3.13528 0.00204 3.13910 0.00249 0.00289 -3.13373 -3.13964 -0.00273 -0.00265 3.13426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.001688 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.687342e-08 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 17 17 17 11 17 16 33 4 5 18 19 6 20 21 7 8 9 10 11 22 12 23 14 24 15 25 13 13 26 27 16 28 16 29 30 31 32 1.4061 1.4639 1.4087 0.9892 1.5653 1.5209 1.1069 1.1063 1.5203 1.1066 1.1068 1.4119 1.4225 1.4171 1.4208 1.4169 1.0958 1.4095 1.0965 1.4129 1.097 1.409 1.0972 1.4164 1.4152 1.0962 1.094 1.4151 1.0983 1.4137 1.0941 1.1077 1.1077 1.1 -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 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 11 16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 7 4 4 9 5 5 11 5 5 12 6 6 14 6 6 15 1 1 7 8 8 13 11 11 12 9 9 16 10 10 16 2 2 14 1 1 1 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 33 5 18 19 18 19 19 6 20 21 20 21 21 7 8 8 9 10 10 11 22 22 12 23 23 14 24 24 15 25 25 7 13 13 13 26 26 12 27 27 16 28 28 16 29 29 14 15 15 30 31 32 31 32 32 117.466 110.7 112.1175 108.3008 108.374 110.4052 110.5677 106.8984 112.3718 108.3372 108.145 110.5068 110.5484 106.7288 120.5539 120.5992 118.8129 121.1488 120.9756 117.8442 120.7308 120.9856 118.283 120.298 119.6208 120.0794 121.4355 119.4225 119.1409 121.6183 119.3333 119.0472 115.0942 124.4521 120.4535 121.0091 119.907 119.0834 118.6954 121.4579 119.8462 119.4596 120.1506 120.3891 119.405 121.6517 118.9427 122.9056 116.8568 120.237 111.3843 111.4067 105.1401 109.5011 109.655 109.6626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 33 33 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 8 8 3 3 7 7 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 6 6 24 24 6 6 25 25 1 1 7 7 8 8 26 26 9 9 28 28 10 10 29 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 11 11 17 17 17 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 13 30 31 32 14 15 6 20 21 6 20 21 6 20 21 7 8 7 8 7 8 9 10 9 10 9 10 11 22 11 22 12 23 12 23 14 24 14 24 15 25 15 25 1 13 1 13 13 26 13 26 16 28 16 28 16 29 16 29 12 27 12 27 11 27 11 27 2 15 2 15 2 14 2 179.829 -0.0064 61.3351 -61.2521 -179.9689 0.2655 179.9879 179.8959 57.517 -57.8065 57.8353 -64.5435 -179.867 -57.7885 179.8326 64.5091 92.0609 -85.7902 -147.0869 35.062 -28.9982 153.1508 -92.0496 85.8693 29.0936 -152.9876 147.0239 -35.0572 -177.6961 2.5987 0.1928 -179.5124 177.7887 -2.696 -0.0993 179.416 177.8612 -2.5047 -0.1208 179.5133 -177.8782 2.5314 0.1075 -179.4829 -179.9804 -0.1379 -0.2674 179.5751 -0.0508 179.6932 -179.5639 0.18 -0.0019 179.6898 -179.637 0.0546 0.0286 -179.7001 179.6202 -0.1086 179.8135 0.061 -0.0135 -179.766 0.1071 179.8637 -179.639 0.1176 179.8557 0.1424 0.1649 -179.5485 -179.8856 -0.1554 -0.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.866746 0.000000 4.886823 6.426600 0.000000 5.607001 5.641832 1.541672 0.000000 3.644969 7.901812 1.509331 2.546995 0.000000 6.938883 4.150779 2.544428 1.491053 3.883883 0.000000 2.386988 8.643128 2.499923 3.359094 1.385893 4.674889 0.000000 4.150897 8.665819 2.499971 3.359454 1.386071 4.686201 2.416144 0.000000 8.053780 3.658343 3.372908 2.499724 4.705826 1.394769 5.725342 5.205565 0.000000 7.282520 3.658717 3.372965 2.499779 4.694589 1.394991 5.175917 5.725547 2.416006 0.000000 1.360976 10.009409 3.781782 4.585958 2.400412 5.980065 1.394982 2.789921 6.977131 6.526353 0.000000 3.658574 10.028717 3.781536 4.585964 2.400273 5.988638 2.789812 1.394670 6.557052 6.970036 2.416169 0.000000 2.386723 10.635977 4.280968 5.089691 2.771637 6.539564 2.416101 2.415930 7.334018 7.313642 1.395013 1.394919 0.000000 9.298743 2.386525 4.602344 3.781454 6.013270 2.415913 6.974270 6.561684 1.394825 2.789775 8.272359 7.927328 8.690954 0.000000 8.639333 2.387070 4.602373 3.781538 6.004483 2.416088 6.530761 6.981407 2.789812 1.394870 7.895872 8.272212 8.673782 2.416116 0.000000 9.558014 1.360941 5.107317 4.280890 6.566187 2.789838 7.319643 7.340154 2.416067 2.416080 8.675577 8.692601 9.287503 1.394978 1.394993 0.000000 1.426865 12.237135 6.141705 6.856548 4.777424 8.244610 3.671075 4.965341 9.303244 8.658904 2.378171 4.103057 2.708385 10.589187 10.027814 10.914958 0.000000 5.687657 6.307771 1.098411 2.175225 2.140904 2.794013 3.339851 2.635051 3.178844 3.789136 4.496856 4.001022 4.758952 4.353632 4.817307 5.050240 6.862711 0.000000 4.900552 6.286769 1.098517 2.175450 2.139906 2.781563 2.633616 3.339227 3.770179 3.168999 3.999887 4.495693 4.757768 4.795560 4.338796 5.030203 6.246155 1.743608 0.000000 5.907397 6.094833 2.171481 1.098751 2.781802 2.125319 3.763897 3.150658 2.636329 3.339368 4.786440 4.320603 5.016028 4.002119 4.496544 4.759473 7.022631 2.534395 3.079782 0.000000 5.137696 6.093302 2.171738 1.098731 2.769237 2.124099 3.140483 3.745470 3.338469 2.634375 4.305863 4.764907 4.996196 4.495245 4.000274 4.757827 6.403469 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13221 0.85947 0.93911 0.87981 1.00615 1.16589 1.30282 0.14424 0.35257 0.46169 1.13223 0.85950 0.94666 0.88057 1.03471 1.14140 1.31079 0.25689 0.33112 0.51893 1.17424 0.81409 0.72416 0.69438 0.86804 0.93887 0.88103 0.08409 0.26193 0.14098 1.17422 0.81409 0.72372 0.68904 0.87593 0.93924 0.88072 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AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.971431 0.000000 4.926379 6.502425 0.000000 5.644574 5.775034 1.565301 0.000000 3.696428 7.996795 1.520868 2.560438 0.000000 6.993675 4.255491 2.563809 1.520328 3.911928 0.000000 2.382127 8.786610 2.547453 3.421272 1.411866 4.758314 0.000000 4.224062 8.793249 2.557184 3.372656 1.422532 4.724027 2.439854 0.000000 8.149586 3.753597 3.436475 2.559026 4.770986 1.417146 5.839705 5.278472 0.000000 7.344165 3.699921 3.381220 2.560005 4.732270 1.420818 5.275317 5.783579 2.430622 0.000000 1.406071 10.171173 3.853426 4.646738 2.458759 6.069075 1.416904 2.821649 7.097565 6.640118 0.000000 3.758199 10.169402 3.851453 4.603843 2.456274 6.034872 2.814132 1.409476 6.636656 7.042925 2.435977 0.000000 2.497301 10.810209 4.376577 5.146286 2.856269 6.626483 2.459295 2.458608 7.452974 7.429163 1.416393 1.415226 0.000000 9.402065 2.480503 4.662789 3.863617 6.081987 2.468450 7.098055 6.641891 1.412926 2.818122 8.405920 8.017515 8.823047 0.000000 8.703852 2.404606 4.620127 3.862667 6.049089 2.470481 6.634656 7.051210 2.821931 1.409049 8.017073 8.357279 8.799904 2.452734 0.000000 9.642773 1.408679 5.144672 4.367908 6.622502 2.848091 7.434803 7.416701 2.442474 2.437188 8.805628 8.782881 9.419881 1.415130 1.413671 0.000000 1.463872 12.399149 6.257730 6.953368 4.909933 8.357263 3.723021 5.130875 9.468014 8.766892 2.453290 4.299272 2.885490 10.759186 10.138941 11.056453 0.000000 5.759177 6.336000 1.106864 2.182519 2.170723 2.777687 3.400031 2.723528 3.205802 3.752322 4.590885 4.106962 4.885595 4.365537 4.783603 5.032737 7.025068 0.000000 4.931083 6.313837 1.106325 2.183087 2.172376 2.778268 2.692701 3.430943 3.819781 3.124559 4.092810 4.603475 4.885859 4.837816 4.303512 5.031547 6.345759 1.777919 0.000000 5.943318 6.272286 2.182836 1.106643 2.771186 2.171371 3.803523 3.109839 2.706182 3.431314 4.817111 4.284550 5.027955 4.102322 4.615645 4.878051 7.123160 2.524093 3.086920 0.000000 5.144413 6.250215 2.180418 1.106795 2.770489 2.172013 3.185821 3.742878 3.410763 2.731503 4.344001 4.760796 5.026844 4.601442 4.116698 4.877065 6.453665 3.085056 2.521874 1.776167 0.000000 2.551143 8.476374 2.774399 3.538676 2.187911 4.677541 1.095751 3.444072 5.909012 4.894548 2.163236 3.909492 3.438290 7.052671 6.217016 7.178708 4.012045 3.740940 2.503160 4.180585 3.121587 0.000000 5.320286 8.459289 2.762190 3.428063 2.183556 4.586375 3.434107 1.096532 4.844975 5.803911 3.918153 2.176752 3.449578 6.178221 6.960294 7.115721 6.205136 2.533696 3.762358 2.959701 4.059212 4.355197 0.000000 8.201140 4.644567 3.532996 2.764592 4.668184 2.176983 5.888652 4.875587 1.097042 3.428557 7.030296 6.200427 7.175608 2.170133 3.918926 3.432727 9.435491 3.122507 4.177550 2.495671 3.731349 6.155828 4.260772 0.000000 6.703339 4.568964 3.433724 2.763096 4.594221 2.179405 4.841890 5.806407 3.427464 1.097154 6.177733 6.951716 7.128197 3.915232 2.165727 3.427354 8.133237 4.064878 2.969249 3.762161 2.540461 4.277597 6.029598 4.339480 0.000000 4.658300 10.859913 4.729961 5.403551 3.448769 6.789291 3.910273 2.174587 7.226836 7.898867 3.427640 1.096153 2.170839 8.602561 9.176740 9.484979 4.956605 4.818380 5.559255 4.917815 5.643824 5.005589 2.505594 6.649998 7.894673 0.000000 2.791945 11.893465 5.470452 6.200265 3.950187 7.693715 3.458617 3.444705 8.508230 8.492368 2.195531 2.177335 1.094009 9.888382 9.871632 10.499915 2.585939 5.957859 5.962842 6.026658 6.030353 4.348395 4.345216 8.192620 8.159990 2.492524 0.000000 10.300353 2.746101 5.481814 4.740067 6.852580 3.459840 7.965588 7.248303 2.182089 3.916405 9.234740 8.617177 9.535696 1.098303 3.449617 2.186630 11.626553 5.029439 5.746790 4.802361 5.548706 8.004773 6.647200 2.498806 5.013508 9.098092 10.584219 0.000000 9.166252 2.596848 5.429037 4.749608 6.814760 3.468065 7.239040 7.917177 3.915899 2.191014 8.617079 9.186195 9.514100 3.435968 1.094128 2.166246 10.611067 5.672308 4.948316 5.577374 4.840161 6.681425 7.910438 5.012827 2.516053 10.057483 10.573396 4.342623 0.000000 2.133665 12.644522 6.536509 7.046112 5.144795 8.504832 4.094918 5.187142 9.570289 9.006683 2.778046 4.227216 2.872196 10.903634 10.404773 11.275554 1.107736 7.312393 6.775351 7.068630 6.511179 4.514306 6.217640 9.465669 8.417193 4.753143 2.380372 11.740842 10.927625 0.000000 2.133907 12.869651 6.548552 7.423612 5.142910 8.831492 4.093194 5.184541 9.862232 9.317030 2.777777 4.224669 2.871400 11.161796 10.675690 11.525971 1.107690 7.181348 6.660231 7.558705 7.064559 4.510189 6.212307 9.761337 8.749852 4.748318 2.378529 11.982065 11.187489 1.809220 0.000000 2.047965 12.893033 6.971835 7.630973 5.729274 8.970081 4.429811 6.109298 10.159696 9.231324 3.330468 5.365417 3.958561 11.403287 10.573857 11.585453 1.100035 7.799886 6.924135 7.898749 7.035072 4.476704 7.197665 10.217364 8.497040 6.053127 3.679744 12.319104 10.948245 1.804685 1.804731 0.000000 11.588678 0.989232 6.950028 6.228553 8.436949 4.726135 9.338712 9.105796 3.941514 4.419759 10.704982 10.495188 11.241548 2.540751 3.244475 1.986982 12.997968 6.654837 6.871777 6.591996 6.811042 9.120547 8.660045 4.660537 5.373995 11.108329 12.321091 2.383823 3.568305 13.212466 13.427963 13.548942 0.000000 1.5014277 0.1468786 0.1361046 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7650 LenP2D= 24912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.349143899294 -730.452515818003 -0.103371918709 -730.622369181268 -0.169853363265 -730.634023785345 -0.011654604077 -730.648695100017 -0.014671314673 -730.649337949739 -0.000642849722 -730.649347845300 -0.000009895561 -730.649356110065 -0.000008264765 -730.649410071557 -0.000053961491 -730.649410139551 -0.000000067994 -730.649410381516 -0.000000241966 -730.649410471928 -0.000000090411 -730.649410480143 -0.000000008216 -730.649410480218 -0.000000000075 -730.649410480286 -0.000000000068 -730.649410480269 0.000000000016 -730.649410480 16 7.281109547947e+02 -3.844152394784e+03 1.314506497835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12887503e-01 -8.57664403e-01 -1.80238157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005432378 0.034670759 0.003785793 -0.027221144 0.019549236 0.005777739 0.000264632 0.000826841 0.005930797 0.009275243 -0.000767034 -0.008740039 -0.028114960 0.005325527 0.006747067 0.015358038 -0.002683779 -0.002741290 0.003154971 0.015622338 -0.000073743 0.006076979 -0.019909795 -0.003641869 -0.005067911 -0.006034802 0.001222276 -0.006029001 0.004938115 0.002277200 0.004864156 -0.013017455 -0.002581225 -0.001196151 -0.007335707 -0.001043921 0.009172061 -0.020926703 -0.003282085 0.003699249 -0.012405379 -0.000924556 -0.003049894 0.016948665 0.002221454 0.015415309 -0.003772994 -0.002760313 0.015779618 0.012509241 -0.001811238 -0.003756459 -0.005536802 0.000583099 -0.003089139 0.006114037 0.001144368 0.003271592 -0.006150541 -0.001207091 0.004578717 0.005307243 -0.000467526 -0.001307661 0.005571544 0.001304302 -0.005494128 -0.004087330 0.001270467 0.003749200 -0.005033029 -0.001556184 0.004334526 0.004316125 -0.000963535 0.003569325 -0.005546637 -0.000915008 0.005768528 0.004146106 -0.000525652 -0.006434841 -0.006198973 0.000433563 -0.005232184 0.003760409 0.000963215 0.002446126 -0.007448895 -0.004993062 0.003779279 -0.008102014 0.002635611 -0.001540139 0.006387299 0.000785305 -0.011591560 -0.011035618 0.001146081 0.034670759 0.008716295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.665875914149 -730.665965735529 -0.000089821380 -730.665964433065 0.000001302464 -730.665978481925 -0.000014048859 -730.665978754135 -0.000000272211 -730.665978737924 0.000000016211 -730.665978806096 -0.000000068172 -730.665978807945 -0.000000001849 -730.665978808308 -0.000000000364 -730.665978808317 -0.000000000008 -730.665978808 10 7.269250751429e+02 -3.808332185570e+03 1.297371137939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789965 -18.788823 -9.964977 -9.960269 -9.949045 -9.910965 -9.908110 -9.906926 -9.905853 -9.905043 -9.903501 -9.901966 -9.901092 -9.897245 -9.896665 -9.895540 -9.894623 -0.966754 -0.963942 -0.777450 -0.772120 -0.718172 -0.682824 -0.681874 -0.676762 -0.637043 -0.627572 -0.578921 -0.558703 -0.540340 -0.528147 -0.513219 -0.490448 -0.468677 -0.434367 -0.431082 -0.427766 -0.416354 -0.410043 -0.393578 -0.385955 -0.382262 -0.375179 -0.365745 -0.358911 -0.354977 -0.345195 -0.328512 -0.325027 -0.320542 -0.316251 -0.297203 -0.291907 -0.287140 -0.280351 -0.274402 -0.267942 -0.225891 -0.217050 -0.190532 -0.188326 -0.037989 -0.035322 -0.025416 -0.017350 0.033706 0.046476 0.085134 0.089496 0.092114 0.092868 0.105328 0.111019 0.118683 0.129935 0.138700 0.143323 0.149630 0.154302 0.159359 0.162430 0.167011 0.169684 0.175494 0.179323 0.185656 0.187688 0.201535 0.207227 0.220693 0.232488 0.234347 0.240703 0.243572 0.261149 0.276322 0.282473 0.289038 0.300653 0.301745 0.308072 0.312344 0.318456 0.328902 0.331014 0.334388 0.345825 0.350456 0.354463 0.364100 0.366231 0.374192 0.375351 0.387735 0.394045 0.399725 0.406353 0.413313 0.414199 0.420063 0.424510 0.434527 0.437153 0.437852 0.444520 0.460861 0.466643 0.471132 0.486239 0.505563 0.516465 0.525874 0.545760 0.555297 0.573018 0.594751 0.613930 0.629774 0.634569 0.648586 0.654946 0.671288 0.699600 0.704422 0.722520 0.727768 0.746048 0.758317 0.772786 0.790664 0.796152 0.812480 0.858790 0.868595 0.914909 0.918454 0.931274 0.939844 0.951510 0.955826 0.993566 1.011035 1.033279 1.037858 1.045096 1.048628 1.054696 1.070253 1.087788 1.105642 1.107482 1.146781 1.170248 1.187093 1.202677 1.263560 1.271915 1.306359 1.343390 1.379990 1.403655 1.452614 1.505794 1.718807 1.784960 22.273471 22.348693 22.514305 22.520601 22.545383 22.560869 22.576169 22.621737 22.651349 22.682842 22.689719 22.700496 22.712218 22.779896 22.789041 41.520629 41.561411 29.117031 29.116568 15.957528 15.956974 15.958359 15.955770 15.954918 15.955542 15.955178 15.955855 15.955091 15.954853 15.954750 15.956894 15.956654 15.953529 15.954944 2.581891 2.538172 1.505298 1.533270 1.486834 1.687660 1.620287 1.602119 1.662412 1.642885 1.562849 1.458192 1.482892 1.618026 1.518724 1.449307 1.264824 1.230291 1.402528 1.330984 1.389909 1.155769 1.287102 1.241368 1.324739 1.198670 1.250165 1.339896 1.229034 1.232312 1.579993 1.271422 1.381358 1.601764 1.618934 1.594940 1.373688 1.560520 1.924420 1.504054 1.133276 1.213570 1.665530 1.640221 1.364859 1.439529 1.563059 1.637175 1.465114 1.893059 1.248344 1.137990 1.477454 1.275135 1.454700 1.477442 1.115300 1.226601 1.248688 1.476265 1.359839 1.382335 1.252519 1.281715 1.432286 1.186678 1.597929 1.413764 1.461071 1.476908 1.280535 1.821690 1.163497 1.113592 1.018132 1.226289 1.242361 1.160332 1.581087 1.239980 1.380703 1.900528 1.604322 1.437219 1.340189 1.681547 1.375773 1.528837 1.512192 1.737799 1.955289 1.605268 1.756377 1.744966 1.747387 1.722448 1.401024 2.115495 1.889540 1.876003 1.859844 1.580584 2.139596 1.883333 1.993626 2.050683 2.041983 1.923220 2.267004 1.834134 1.808456 1.707896 1.887828 1.798596 2.053496 2.103575 2.113999 2.179171 2.543371 3.097636 3.460414 2.153647 2.501153 2.052418 1.968921 2.457448 2.373300 2.235117 2.524278 2.244069 2.331916 2.375251 2.443354 2.707002 2.573900 2.986345 2.976912 2.844518 2.921520 2.847297 2.934497 2.952200 2.883229 3.021299 3.018607 2.961754 2.793161 2.543364 3.017654 2.715874 2.786825 2.997207 2.496081 2.683280 2.793600 2.504060 2.882574 2.646160 2.686472 2.761404 2.754918 2.760315 2.800503 2.762795 2.911543 2.957727 5.071483 5.392121 57.410410 57.405430 57.391530 57.410097 57.407770 57.409776 57.408281 57.404134 57.398667 57.376968 57.397238 57.396328 57.397555 57.381305 57.383784 105.845665 105.841621 7.269250751429D+02 PT1954.300S 2017-09-15T22:10:41.000+02:00 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243956 -0.412811 -0.581815 -0.596935 0.583394 0.550601 -0.564238 -0.454191 -0.405924 -0.399470 0.360684 -0.246553 -0.407699 -0.430594 -0.362867 0.306666 -0.563615 0.221688 0.223083 0.223402 0.226130 0.261644 0.240961 0.239785 0.244068 0.224681 0.250710 0.216823 0.249539 0.222871 0.223098 0.248601 0.352235 0.00000 -9.91096 -9.90811 -9.90693 -9.90585 -9.90504 -9.90350 -9.90197 -9.90109 -9.89724 -9.89666 -9.89554 -9.89462 -0.96675 -0.96394 -0.77745 -0.77212 -0.71817 -0.68282 -0.68187 -0.67676 -0.63704 -0.62757 -0.57892 -0.55870 -0.54034 -0.52815 -0.51322 -0.49045 -0.46868 -0.43437 -0.43108 -0.42777 -0.41635 -0.41004 -0.39358 -0.38595 -0.38226 -0.37518 -0.36574 -0.35891 -0.35498 -0.34520 -0.32851 -0.32503 -0.32054 -0.31625 -0.29720 -0.29191 -0.28714 -0.28035 -0.27440 -0.26794 -0.22589 -0.21705 -0.19053 -0.18833 -0.03799 -0.03532 -0.02542 -0.01735 0.03371 0.04648 0.08513 0.08950 0.09211 0.09287 0.10533 0.11102 0.11868 0.12994 0.13870 0.14332 0.14963 0.15430 0.15936 0.16243 0.16701 0.16968 0.17549 0.17932 0.18566 0.18769 0.20154 0.20723 0.22069 0.23249 0.23435 0.24070 0.24357 0.26115 0.27632 0.28247 0.28904 0.30065 0.30174 0.30807 0.31234 0.31846 0.32890 0.33101 0.33439 0.34582 0.35046 0.35446 0.36410 0.36623 0.37419 0.37535 0.38774 0.39405 0.39973 0.40635 0.41331 0.41420 0.42006 0.42451 0.43453 0.43715 0.43785 0.44452 0.46086 0.46664 0.47113 0.48624 0.50556 0.51646 0.52587 0.54576 0.55530 0.57302 0.59475 0.61393 0.62977 0.63457 0.64859 0.65495 0.67129 0.69960 0.70442 0.72252 0.72777 0.74605 0.75832 0.77279 0.79066 0.79615 0.81248 0.85879 0.86859 0.91491 0.91845 0.93127 0.93984 0.95151 0.95583 0.99357 1.01103 1.03328 1.03786 1.04510 1.04863 1.05470 1.07025 1.08779 1.10564 1.10748 1.14678 1.17025 1.18709 1.20268 1.26356 1.27192 1.30636 1.34339 1.37999 1.40365 1.45261 1.50579 1.71881 1.78496 22.27347 22.34869 22.51430 22.52060 22.54538 22.56087 22.57617 22.62174 22.65135 22.68284 22.68972 22.70050 22.71222 22.77990 22.78904 41.52063 41.56141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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0.55015 0.91612 0.92748 0.76464 0.11096 0.12267 0.24643 1.17448 0.81400 0.77721 0.31191 0.89570 0.81823 0.81092 -0.08970 -0.04379 0.18993 1.17442 0.81411 0.75419 0.53074 0.91417 0.92872 0.75900 -0.00957 0.11563 0.23758 1.17431 0.81415 0.74468 0.54279 0.93045 0.89564 0.81243 0.15051 0.03252 0.28438 1.17433 0.81416 0.74425 0.53063 0.91904 0.90272 0.81163 0.13913 0.07770 0.27240 1.17434 0.81413 0.74946 0.53878 0.91253 0.92445 0.79118 0.06030 0.13835 0.24573 1.17448 0.81406 0.77561 0.32348 0.75967 0.95711 0.80668 -0.01194 -0.06880 0.19196 1.17435 0.81432 0.74818 0.68584 0.70264 0.97831 0.95380 0.06410 0.23202 0.18371 0.51293 0.26647 0.51360 0.26306 0.51370 0.26342 0.51283 0.26191 0.51198 0.23325 0.51617 0.25279 0.51623 0.25273 0.51604 0.24985 0.51648 0.26453 0.51578 0.24320 0.51358 0.27082 0.51152 0.24037 0.51178 0.26832 0.51177 0.26815 0.51317 0.24324 0.48550 0.16309 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274833 -0.436431 -0.576833 -0.590969 0.550424 0.526171 -0.545894 -0.428639 -0.391168 -0.378984 0.341097 -0.218993 -0.381862 -0.385966 -0.349262 0.277685 -0.537284 0.220599 0.223343 0.222877 0.225264 0.254769 0.231039 0.231038 0.234111 0.218982 0.241019 0.215607 0.248108 0.219896 0.220083 0.243592 0.351415 0.00000 5.92806543e-01 -8.33994513e-01 -1.92706868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5068 -2.1198 -0.4898 2.6465 -76.5248 -93.5165 -106.9318 11.8961 -4.2897 -0.0722 15.7996 -1.1921 -14.6074 11.8961 -4.2897 -0.0722 99.3694 -4.0579 1.2445 -12.3995 -67.5638 -14.1798 -0.1787 4.1139 -2.0116 2.6037 -7017.0781 -860.0802 -217.3107 714.9233 -134.6998 -49.3832 2.3997 8.7007 -6.7523 -1511.3413 -1595.2935 -205.4560 -36.9735 -6.8651 8.3817 0 -730.6659788 9.905E-9 2.518E-5 11.7465996,-0.8863291,-10.8602706,8.8444671,-3.1892923,-0.0536713 C01 [X(C15H16O2)] 0.5928065 -0.8339945 -0.1927069 @ 0.000073342 -0.000010316 -0.000017169 -0.000059773 0.000033827 0.000014398 -0.000024139 0.000003502 -0.000013985 0.000046441 -0.000018814 0.000006726 -0.000009529 -0.000012119 0.000004868 -0.000017117 0.000036851 0.000000834 0.000013196 -0.000012638 -0.000005443 0.000031541 0.000020589 0.000000213 -0.000031328 0.000011527 0.000009379 0.000005398 -0.000035670 -0.000006686 -0.000040214 0.000018846 0.000016352 -0.000002686 0.000045713 0.000010287 -0.000001975 -0.000096833 -0.000005842 0.000007143 -0.000017637 -0.000003576 -0.000010949 0.000014441 -0.000004081 0.000096630 -0.000025736 -0.000027924 -0.000083175 0.000071801 0.000023081 0.000002923 0.000008869 -0.000001339 0.000006587 -0.000003572 -0.000005596 -0.000009959 0.000006134 0.000005669 -0.000011173 -0.000007958 0.000003915 0.000005780 0.000000332 -0.000000309 -0.000000265 0.000002620 0.000007145 0.000008734 0.000000627 -0.000001729 -0.000001698 0.000000340 -0.000006744 -0.000009094 -0.000002177 0.000009789 -0.000010438 0.000030954 0.000011561 0.000000705 0.000016136 0.000001538 -0.000004314 -0.000010766 -0.000009130 0.000016913 -0.000020714 -0.000001659 0.000015109 -0.000017087 -0.000002398 -0.000002236 -0.000018472 -0.000001929 -0.000000379 -0.000012600 -0.000010216 212.15929999999992 AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000173687 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24315.inp" -scrdir="/scratch/" chk=000173687-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 000173687 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000094 0.000026 0.021163 0.007739 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.700622e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.3700088014 202 472 202 61 61 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 33 33 33 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 0 212.15929999999992 AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.971431 0.000000 4.926379 6.502425 0.000000 5.644574 5.775033 1.565301 0.000000 3.696428 7.996794 1.520867 2.560438 0.000000 6.993675 4.255490 2.563810 1.520328 3.911928 0.000000 2.382127 8.786609 2.547453 3.421272 1.411867 4.758314 0.000000 4.224062 8.793248 2.557184 3.372656 1.422532 4.724028 2.439854 0.000000 8.149586 3.753596 3.436475 2.559026 4.770986 1.417147 5.839705 5.278473 0.000000 7.344166 3.699920 3.381220 2.560004 4.732270 1.420818 5.275317 5.783580 2.430622 0.000000 1.406071 10.171172 3.853426 4.646738 2.458759 6.069074 1.416904 2.821649 7.097565 6.640118 0.000000 3.758199 10.169401 3.851453 4.603842 2.456273 6.034871 2.814131 1.409475 6.636656 7.042925 2.435977 0.000000 2.497301 10.810209 4.376577 5.146287 2.856270 6.626483 2.459295 2.458608 7.452975 7.429164 1.416394 1.415226 0.000000 9.402065 2.480502 4.662789 3.863617 6.081986 2.468450 7.098055 6.641891 1.412926 2.818122 8.405920 8.017515 8.823048 0.000000 8.703852 2.404605 4.620126 3.862666 6.049088 2.470480 6.634656 7.051210 2.821930 1.409049 8.017072 8.357279 8.799904 2.452734 0.000000 9.642773 1.408678 5.144672 4.367907 6.622502 2.848091 7.434803 7.416701 2.442473 2.437188 8.805628 8.782881 9.419881 1.415131 1.413671 0.000000 1.463872 12.399149 6.257731 6.953369 4.909935 8.357264 3.723022 5.130876 9.468014 8.766893 2.453291 4.299272 2.885491 10.759187 10.138942 11.056454 0.000000 5.759177 6.335999 1.106864 2.182518 2.170722 2.777687 3.400030 2.723528 3.205802 3.752322 4.590885 4.106961 4.885595 4.365537 4.783603 5.032737 7.025069 0.000000 4.931083 6.313836 1.106325 2.183086 2.172377 2.778268 2.692701 3.430943 3.819781 3.124559 4.092810 4.603475 4.885860 4.837816 4.303512 5.031547 6.345760 1.777920 0.000000 5.943318 6.272285 2.182837 1.106643 2.771186 2.171371 3.803523 3.109840 2.706182 3.431314 4.817111 4.284550 5.027955 4.102322 4.615645 4.878051 7.123161 2.524093 3.086921 0.000000 5.144412 6.250215 2.180418 1.106796 2.770489 2.172013 3.185820 3.742878 3.410764 2.731504 4.344000 4.760795 5.026844 4.601442 4.116699 4.877065 6.453665 3.085056 2.521874 1.776167 0.000000 2.551143 8.476373 2.774398 3.538675 2.187911 4.677541 1.095751 3.444072 5.909012 4.894548 2.163235 3.909491 3.438290 7.052671 6.217016 7.178708 4.012045 3.740940 2.503160 4.180585 3.121586 0.000000 5.320287 8.459289 2.762190 3.428064 2.183556 4.586375 3.434107 1.096532 4.844976 5.803912 3.918153 2.176752 3.449578 6.178221 6.960295 7.115721 6.205137 2.533697 3.762359 2.959701 4.059212 4.355197 0.000000 8.201141 4.644567 3.532996 2.764591 4.668183 2.176984 5.888652 4.875587 1.097043 3.428557 7.030296 6.200427 7.175608 2.170133 3.918926 3.432727 9.435491 3.122507 4.177551 2.495670 3.731349 6.155828 4.260772 0.000000 6.703340 4.568964 3.433724 2.763097 4.594221 2.179404 4.841890 5.806408 3.427465 1.097155 6.177733 6.951716 7.128198 3.915232 2.165727 3.427354 8.133238 4.064878 2.969250 3.762162 2.540461 4.277598 6.029599 4.339480 0.000000 4.658299 10.859913 4.729961 5.403552 3.448769 6.789292 3.910274 2.174587 7.226836 7.898867 3.427640 1.096154 2.170839 8.602561 9.176740 9.484979 4.956605 4.818380 5.559255 4.917815 5.643824 5.005589 2.505594 6.649998 7.894674 0.000000 2.791945 11.893465 5.470452 6.200265 3.950188 7.693715 3.458618 3.444705 8.508231 8.492369 2.195532 2.177335 1.094009 9.888383 9.871632 10.499915 2.585939 5.957860 5.962842 6.026659 6.030353 4.348394 4.345217 8.192621 8.159990 2.492524 0.000000 10.300353 2.746101 5.481814 4.740066 6.852579 3.459840 7.965588 7.248303 2.182088 3.916405 9.234739 8.617176 9.535696 1.098303 3.449617 2.186631 11.626553 5.029439 5.746790 4.802361 5.548706 8.004772 6.647200 2.498805 5.013508 9.098092 10.584219 0.000000 9.166253 2.596848 5.429037 4.749608 6.814760 3.468065 7.239040 7.917177 3.915898 2.191014 8.617079 9.186194 9.514100 3.435967 1.094128 2.166245 10.611067 5.672308 4.948316 5.577374 4.840161 6.681426 7.910439 5.012827 2.516053 10.057483 10.573397 4.342623 0.000000 2.133665 12.644522 6.536509 7.046112 5.144796 8.504832 4.094918 5.187142 9.570290 9.006683 2.778047 4.227216 2.872196 10.903634 10.404773 11.275554 1.107735 7.312393 6.775351 7.068630 6.511179 4.514306 6.217640 9.465669 8.417194 4.753143 2.380371 11.740842 10.927626 0.000000 2.133906 12.869650 6.548551 7.423612 5.142911 8.831491 4.093194 5.184540 9.862232 9.317030 2.777777 4.224669 2.871399 11.161796 10.675690 11.525971 1.107690 7.181348 6.660231 7.558705 7.064558 4.510189 6.212307 9.761337 8.749853 4.748318 2.378528 11.982065 11.187489 1.809220 0.000000 2.047965 12.893033 6.971835 7.630974 5.729275 8.970081 4.429811 6.109298 10.159696 9.231325 3.330469 5.365417 3.958562 11.403287 10.573857 11.585454 1.100035 7.799886 6.924136 7.898750 7.035072 4.476704 7.197665 10.217364 8.497040 6.053127 3.679744 12.319104 10.948245 1.804685 1.804732 0.000000 11.588678 0.989232 6.950028 6.228552 8.436948 4.726135 9.338711 9.105796 3.941513 4.419758 10.704981 10.495187 11.241548 2.540750 3.244474 1.986982 12.997968 6.654836 6.871777 6.591996 6.811042 9.120547 8.660045 4.660537 5.373995 11.108329 12.321091 2.383823 3.568304 13.212466 13.427962 13.548942 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,12,8,13,4,3,9,10,14,15,7,6,5,16,11,2,1/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:33OOCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s6;s1s7;s8;s11s12;s9;s10;s2s14s15;s1;s3;s3;s4;s4;s7;s8;s9;s10;s12;s13;s14;s15;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5014278 0.1468786 0.1361046 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= 9045 NPrTT= 46158 LenC2= 7650 LenP2D= 24912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.393428469370 -730.483439671968 -0.090011202598 -730.638828547312 -0.155388875344 -730.651596714672 -0.012768167360 -730.665008047562 -0.013411332891 -730.665928022052 -0.000919974490 -730.665943241413 -0.000015219360 -730.665952235585 -0.000008994172 -730.665984355738 -0.000032120153 -730.665984366473 -0.000000010735 -730.665984609857 -0.000000243384 -730.665984680294 -0.000000070437 -730.665984688421 -0.000000008127 -730.665984688560 -0.000000000139 -730.665984688586 -0.000000000026 -730.665984688585 0.000000000001 -730.665984689 16 7.269250151212e+02 -3.808332109605e+03 1.297371100993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389174. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 4.34D+02 9.61D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.09D+02 1.55D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 4.35D-01 5.23D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.49D-04 9.32D-04. 63 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.05D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 1.75D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 9.91D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.892 -7.230 169.804 16.750 4.054 85.612 410.426 -12.812 364.459 43.212 14.576 134.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831.100S 2017-09-15T22:18:28.000+02:00 -18.78996 -18.78882 -9.96498 -9.96027 -9.94905 -9.91097 -9.90811 -9.90693 -9.90585 -9.90504 -9.90350 -9.90197 -9.90109 -9.89725 -9.89667 -9.89554 -9.89462 -0.96675 -0.96394 -0.77745 -0.77212 -0.71817 -0.68282 -0.68187 -0.67676 -0.63704 -0.62757 -0.57892 -0.55870 -0.54034 -0.52815 -0.51322 -0.49045 -0.46868 -0.43437 -0.43108 -0.42777 -0.41635 -0.41004 -0.39358 -0.38596 -0.38226 -0.37518 -0.36575 -0.35891 -0.35498 -0.34520 -0.32851 -0.32503 -0.32054 -0.31625 -0.29720 -0.29191 -0.28714 -0.28035 -0.27440 -0.26794 -0.22589 -0.21705 -0.19053 -0.18833 -0.03799 -0.03532 -0.02542 -0.01735 0.03371 0.04647 0.08513 0.08949 0.09211 0.09287 0.10533 0.11102 0.11868 0.12993 0.13870 0.14332 0.14963 0.15430 0.15936 0.16243 0.16701 0.16968 0.17549 0.17932 0.18566 0.18769 0.20153 0.20723 0.22070 0.23248 0.23435 0.24070 0.24357 0.26115 0.27632 0.28247 0.28903 0.30065 0.30174 0.30807 0.31234 0.31845 0.32890 0.33102 0.33439 0.34583 0.35045 0.35446 0.36410 0.36623 0.37418 0.37535 0.38774 0.39404 0.39972 0.40635 0.41331 0.41419 0.42006 0.42449 0.43452 0.43715 0.43785 0.44452 0.46086 0.46663 0.47113 0.48623 0.50556 0.51646 0.52587 0.54575 0.55529 0.57300 0.59475 0.61393 0.62977 0.63457 0.64858 0.65497 0.67130 0.69960 0.70442 0.72252 0.72777 0.74604 0.75831 0.77278 0.79066 0.79615 0.81248 0.85879 0.86859 0.91491 0.91845 0.93127 0.93984 0.95151 0.95582 0.99356 1.01103 1.03328 1.03786 1.04510 1.04863 1.05470 1.07026 1.08780 1.10564 1.10748 1.14678 1.17025 1.18709 1.20268 1.26356 1.27191 1.30635 1.34339 1.37999 1.40365 1.45261 1.50579 1.71881 1.78495 22.27347 22.34869 22.51430 22.52060 22.54538 22.56087 22.57617 22.62174 22.65135 22.68284 22.68972 22.70050 22.71222 22.77990 22.78904 41.52063 41.56141 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.274835 -0.436430 -0.576855 -0.590992 0.550376 0.526127 -0.545896 -0.428593 -0.391157 -0.378938 0.341108 -0.219002 -0.381857 -0.385956 -0.349274 0.277679 -0.537292 0.220608 0.223354 0.222888 0.225273 0.254773 0.231030 0.231042 0.234102 0.218986 0.241020 0.215603 0.248112 0.219899 0.220085 0.243594 0.351416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.274835 -0.085014 -0.132893 -0.142832 0.550376 0.526127 -0.291123 -0.197563 -0.160115 -0.144835 0.341108 -0.000015 -0.140836 -0.170352 -0.101162 0.277679 0.146286 0.00000 5.83738062e-01 8.44353624e-01 1.74483249e-01 2.56891596e+02 -7.23042905e+00 1.69804310e+02 1.67497033e+01 4.05371038e+00 8.56123361e+01 -6.5950 -0.0007 -0.0004 0.0004 6.2306 9.9512 11.7214 28.6416 36.4933 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 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 11.2885 28.6097 36.2554 44.4953 81.5073 111.0017 173.8731 198.6508 215.6353 255.8455 263.8989 289.0253 332.5481 350.8035 369.1816 403.9083 410.8024 442.5505 452.3178 473.2581 510.7024 547.7391 568.9042 615.8917 636.9845 696.3654 714.7884 718.9139 764.9354 784.4534 790.1198 806.3014 825.3083 839.2797 870.4472 887.0715 901.8907 930.6055 959.6775 964.3687 980.0921 986.1164 1000.9019 1005.2649 1021.4019 1084.9248 1101.0660 1112.9375 1139.9899 1144.1623 1144.9785 1163.9057 1177.9715 1185.5457 1215.6372 1245.8652 1251.3492 1268.2687 1272.7211 1301.3316 1317.2813 1325.2220 1388.7600 1390.8227 1425.2735 1432.2296 1448.0070 1465.6688 1472.9144 1475.2385 1477.8036 1487.9233 1504.7618 1588.3288 1597.6752 1620.1296 1626.7390 2957.2422 2985.3183 2994.5043 3033.5981 3044.3223 3060.7956 3107.2202 3120.3566 3122.2299 3122.5073 3133.6288 3140.9658 3144.7428 3166.1107 3168.5630 3583.0234 3.8774 4.6876 3.2334 4.6534 3.9404 4.4360 5.6324 1.6578 2.8199 4.0031 1.8626 2.5316 3.1240 1.1044 5.0504 3.2098 2.9694 4.0841 3.2387 5.5086 3.0146 4.2127 3.7839 5.2324 6.7515 2.1954 4.1513 4.2114 2.6515 1.4194 1.5188 1.4831 2.2127 2.2868 1.5911 1.8400 2.3172 1.4175 1.3695 1.3263 3.4755 2.6243 4.0449 3.0123 2.8033 1.5983 1.4265 1.2598 1.2646 1.4981 1.2569 1.3972 1.1078 1.2218 2.2507 2.8802 2.5058 1.2815 1.6390 1.2860 1.2852 1.3577 7.6573 6.3920 2.8274 1.3334 2.1268 1.0503 1.2287 1.0946 2.0271 1.1010 2.7853 6.1360 6.4412 6.6959 6.4831 1.0330 1.0592 1.0598 1.1011 1.1038 1.1049 1.0873 1.0866 1.0899 1.0991 1.0962 1.0926 1.0924 1.0961 1.0951 1.0660 0.0003 0.0023 0.0025 0.0054 0.0154 0.0322 0.1003 0.0385 0.0773 0.1544 0.0764 0.1246 0.2035 0.0801 0.4056 0.3085 0.2952 0.4713 0.3904 0.7269 0.4632 0.7447 0.7216 1.1694 1.6140 0.6273 1.2496 1.2824 0.9141 0.5146 0.5587 0.5681 0.8880 0.9491 0.7103 0.8531 1.1105 0.7233 0.7431 0.7267 1.9670 1.5035 2.3875 1.7935 1.7231 1.1084 1.0189 0.9194 0.9683 1.1555 0.9708 1.1152 0.9057 1.0118 1.9596 2.6340 2.3118 1.2145 1.5642 1.2831 1.3139 1.4048 8.7013 7.2850 3.3840 1.6115 2.6273 1.3293 1.5706 1.4035 2.6083 1.4362 3.7158 9.1204 9.6870 10.3553 10.1080 5.3225 5.5615 5.5994 5.9700 6.0276 6.0986 6.1851 6.2332 6.2600 6.3138 6.3419 6.3511 6.3650 6.4736 6.4778 8.0630 0.5914 0.1191 0.2283 1.1782 4.0052 2.4654 0.2633 0.8534 3.5235 0.1353 1.2225 2.2863 3.2979 145.0568 1.1852 9.4325 1.8375 0.9159 2.6241 10.1190 24.9247 11.8100 13.9648 1.9379 0.8573 29.4229 6.6148 3.6511 17.1242 17.6602 33.7378 29.3483 14.8258 27.7002 4.3325 16.3491 8.5436 0.2220 0.1020 0.3335 4.6215 3.2513 0.4543 8.4273 71.4991 8.5084 34.4536 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