Gaussian 09 GINC-KIMIK2024 CBGUSER 000084351 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 76.05290000000001 0 1 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1006.inp" -scrdir="/scratch/" chk=000084351.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 000084351 1 2 3 4 5 6 7 8 9 10 11 12 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 3 3 3 5 5 6 4 4 5 7 8 4 6 9 10 6 11 12 1.2267 1.5081 1.4877 1.0918 1.0917 1.5082 1.4876 1.0918 1.0918 1.3356 1.0813 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 4 4 4 6 6 9 1 1 2 2 2 6 3 3 5 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 2 3 3 6 11 11 5 12 12 99.3634 110.6252 110.6279 111.7093 111.7127 112.1364 99.3651 110.625 110.6203 111.7176 111.7148 112.1325 123.0146 123.0178 113.9676 113.6512 122.8733 123.4755 113.6528 122.8762 123.4711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 8 8 4 4 7 7 8 8 6 6 9 9 10 10 4 4 9 9 10 10 2 2 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 1 3 1 3 1 3 6 11 6 11 6 11 1 2 1 2 1 2 5 12 5 12 5 12 3 12 3 12 179.9415 -0.0195 62.3846 -117.5764 -62.4968 117.5422 0.0116 -179.9903 116.7498 -63.2522 -116.731 63.2671 -179.9415 0.0195 62.4914 -117.5476 -62.3794 117.5816 -0.0116 179.9903 116.7305 -63.2676 -116.7472 63.2547 0.0 179.998 -179.998 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1166 LenP2D= 4706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 2.76D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00658 0.00772 0.01316 0.01523 0.01946 0.04485 0.05229 0.05779 0.07191 0.08503 0.08701 0.09342 0.10171 0.15922 0.16000 0.21945 0.25000 0.26044 0.30431 0.30439 0.32604 0.33500 0.34604 0.34610 0.34617 0.34953 0.35846 0.36030 0.56707 0.92583 RFO step: Lambda=-5.02258971D-05 EMin= 6.58280348D-03 1 2 3 0.00327448 0.00001704 0.00000000 0.00002201 0.00001304 0.00001304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.36770 2.92220 2.87381 2.09249 2.09250 2.92222 2.87378 2.09250 2.09249 2.57439 2.06823 2.06824 1.80383 1.91842 1.91844 1.97863 1.97852 1.86578 1.80383 1.91843 1.91841 1.97854 1.97865 1.86576 2.19232 2.19231 1.89856 1.95928 2.14474 2.17916 1.95928 2.14476 2.17915 3.14126 -0.00039 1.02412 -2.11754 -1.02489 2.11664 0.00025 -3.14137 2.07621 -1.06541 -2.07570 1.06587 -3.14126 0.00040 1.02488 -2.11665 -1.02410 2.11756 -0.00025 3.14137 2.07569 -1.06588 -2.07622 1.06541 0.00000 3.14156 -3.14156 0.00000 -0.00105 -0.00068 -0.00182 0.00038 0.00038 -0.00069 -0.00182 0.00038 0.00038 -0.00111 -0.00023 -0.00023 0.00023 -0.00003 -0.00003 0.00027 0.00028 -0.00069 0.00023 -0.00003 -0.00003 0.00028 0.00027 -0.00069 0.00030 0.00030 -0.00059 0.00007 -0.00028 0.00021 0.00007 -0.00028 0.00021 0.00000 0.00000 -0.00044 -0.00043 0.00044 0.00044 0.00000 0.00000 0.00025 0.00025 -0.00024 -0.00024 0.00000 0.00000 -0.00044 -0.00044 0.00044 0.00043 0.00000 0.00000 0.00024 0.00024 -0.00025 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00074 -0.00471 0.00219 0.00219 0.00073 -0.00469 0.00218 0.00219 0.00143 -0.00002 -0.00002 -0.00124 0.00246 0.00242 0.00397 0.00396 -0.01085 -0.00124 0.00243 0.00247 0.00395 0.00396 -0.01083 -0.00038 -0.00038 0.00076 0.00087 -0.00385 0.00298 0.00086 -0.00385 0.00299 0.00013 0.00003 -0.00504 -0.00514 0.00527 0.00516 -0.00002 -0.00001 0.00417 0.00418 -0.00415 -0.00414 -0.00013 -0.00003 -0.00526 -0.00515 0.00503 0.00513 0.00001 0.00000 0.00415 0.00414 -0.00417 -0.00419 0.00000 0.00001 -0.00001 0.00000 -0.00093 -0.00304 -0.00295 -0.00016 -0.00016 -0.00305 -0.00294 -0.00015 -0.00016 -0.00341 -0.00068 -0.00068 0.00438 -0.00147 -0.00156 0.00166 0.00171 -0.00461 0.00437 -0.00156 -0.00146 0.00170 0.00165 -0.00460 0.00274 0.00275 -0.00549 -0.00163 0.00156 0.00007 -0.00163 0.00155 0.00007 -0.00037 0.00037 -0.00408 -0.00334 0.00334 0.00409 -0.00023 -0.00014 0.00159 0.00168 -0.00196 -0.00187 0.00037 -0.00037 -0.00334 -0.00408 0.00407 0.00333 0.00024 0.00014 0.00197 0.00187 -0.00158 -0.00167 -0.00001 0.00009 -0.00010 0.00000 -0.00124 -0.00230 -0.00765 0.00203 0.00203 -0.00231 -0.00763 0.00203 0.00203 -0.00198 -0.00070 -0.00070 0.00312 0.00096 0.00083 0.00562 0.00565 -0.01544 0.00311 0.00084 0.00097 0.00564 0.00560 -0.01542 0.00236 0.00236 -0.00472 -0.00075 -0.00229 0.00305 -0.00076 -0.00230 0.00306 -0.00024 0.00040 -0.00912 -0.00848 0.00861 0.00925 -0.00025 -0.00015 0.00578 0.00588 -0.00613 -0.00603 0.00024 -0.00040 -0.00860 -0.00923 0.00910 0.00846 0.00026 0.00015 0.00614 0.00603 -0.00577 -0.00588 -0.00001 0.00010 -0.00011 0.00000 2.36646 2.91990 2.86615 2.09452 2.09453 2.91990 2.86615 2.09453 2.09452 2.57240 2.06754 2.06754 1.80694 1.91938 1.91927 1.98425 1.98418 1.85034 1.80694 1.91927 1.91938 1.98417 1.98425 1.85034 2.19467 2.19467 1.89384 1.95852 2.14245 2.18221 1.95852 2.14246 2.18221 3.14102 0.00000 1.01500 -2.12602 -1.01628 2.12589 0.00000 -3.14152 2.08199 -1.05953 -2.08182 1.05984 -3.14102 0.00000 1.01628 -2.12589 -1.01500 2.12602 0.00000 3.14152 2.08182 -1.05985 -2.08199 1.05953 0.00000 -3.14152 3.14152 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001825 0.000492 0.008293 0.003281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.840896e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 3 3 3 3 5 5 6 4 4 5 7 8 4 6 9 10 6 11 12 1.2529 1.5464 1.5208 1.1073 1.1073 1.5464 1.5207 1.1073 1.1073 1.3623 1.0945 1.0945 -DE/DX = -0.0011|-DE/DX = -0.0007|-DE/DX = -0.0018|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0018|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 4 4 5 5 7 4 4 4 6 6 9 1 1 2 2 2 6 3 3 5 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 5 7 8 7 8 8 6 9 10 9 10 10 2 3 3 6 11 11 5 12 12 103.3517 109.9173 109.9187 113.3669 113.3609 106.9014 103.352 109.918 109.9167 113.362 113.3681 106.9002 125.6106 125.61 108.7794 112.2583 122.8848 124.8568 112.2586 122.8856 124.8558 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 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 5 5 7 7 8 8 4 4 7 7 8 8 6 6 9 9 10 10 4 4 9 9 10 10 2 2 11 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 1 3 1 3 1 3 6 11 6 11 6 11 1 2 1 2 1 2 5 12 5 12 5 12 3 12 3 179.9811 -0.0226 58.6778 -121.3258 -58.7219 121.2744 0.014 -179.9874 118.958 -61.0435 -118.9286 61.0699 -179.981 0.0227 58.7211 -121.2753 -58.6764 121.3273 -0.0144 179.9874 118.928 -61.0701 -118.9585 61.0434 0.0003 -180.0016 180.0018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 76.05290000000001 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; 0.000000 2.407313 0.000000 2.407398 2.529200 0.000000 1.226700 1.508113 1.508167 0.000000 3.475854 1.487656 2.364498 2.284198 0.000000 3.475854 2.364555 1.487565 2.284198 1.335600 0.000000 2.772499 1.091756 3.244026 2.150883 2.146298 3.087787 0.000000 2.773158 1.091677 3.243765 2.150857 2.146279 3.087644 1.811600 0.000000 2.773257 3.243884 1.091830 2.150985 3.087754 2.146376 4.110223 3.689100 0.000000 2.772499 3.244020 1.091773 2.150883 3.087787 2.146298 3.689600 4.110089 1.811700 0.000000 4.494460 2.264600 3.394524 3.335184 1.081257 2.132146 2.677083 2.677169 4.061441 4.061472 0.000000 4.494432 3.394516 2.264500 3.335146 2.132056 1.081202 4.061396 4.061266 2.677246 2.677105 2.528300 0.000000 7.2893846 3.7965915 2.5807137 -9.90487 -0.97017 -0.79212 -0.67586 -0.62644 -0.50019 -0.49900 -0.44221 -0.42811 -0.38837 -0.37727 -0.35281 -0.34304 -0.33066 -0.32011 -0.22939 -0.19737 -0.06310 -0.02419 0.09863 0.10852 0.12451 0.12854 0.13686 0.15828 0.18118 0.20683 0.20729 0.24055 0.24097 0.27261 0.28281 0.28912 0.31335 0.34913 0.35748 0.37147 0.40347 0.40442 0.40469 0.44004 0.47274 0.50126 0.53941 0.56776 0.62390 0.68419 0.71103 0.76991 0.84809 0.86414 0.89202 0.89837 0.97260 1.10392 1.10642 1.15459 1.20183 1.22980 1.37830 1.66099 22.34792 22.45218 22.59300 22.63820 22.71387 41.54294 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 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 -18.75432 -9.98761 -9.90710 -9.90708 -9.90550 -9.90487 -0.97017 -0.79212 -0.67586 -0.62644 -0.50019 -0.49900 -0.44221 -0.42811 -0.38837 -0.37727 -0.35281 -0.34304 -0.33066 -0.32011 -0.22939 -0.19737 -0.06310 -0.02419 0.09863 0.10852 0.12451 0.12854 0.13686 0.15828 0.18118 0.20683 0.20729 0.24055 0.24097 0.27261 0.28281 0.28912 0.31335 0.34913 0.35748 0.37147 0.40347 0.40442 0.40469 0.44004 0.47274 0.50126 0.53941 0.56776 0.62390 0.68419 0.71103 0.76991 0.84809 0.86414 0.89202 0.89837 0.97260 1.10392 1.10642 1.15459 1.20183 1.22980 1.37830 1.66099 22.34792 22.45218 22.59300 22.63820 22.71387 41.54294 0.58053 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.11843 0.03092 0.00001 -0.03320 -0.00007 -0.02254 0.00001 0.05561 0.00000 0.00001 -0.00544 0.03908 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00326 0.02629 0.00000 -0.00001 0.00306 -0.00597 0.00001 0.00000 -0.00006 -0.05783 0.00104 0.01920 0.00012 -0.00001 0.00003 -0.00804 0.00000 0.00000 -0.00001 -0.00383 0.00017 -0.00001 -0.01998 -0.00001 0.03361 0.00000 0.00225 0.00000 0.00541 -0.00004 -0.01867 0.00000 0.00835 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-0.00061 1.38555 -0.00506 -0.00093 -0.00294 0.45216 -1.81116 2.37316 -1.65443 0.80659 -0.01188 -1.80298 -0.04695 1.98516 -0.78213 -0.00041 -0.63532 0.51695 0.08191 0.43634 -0.02773 0.05510 -2.77735 -0.00077 2.32717 1.34270 2.83743 -0.49295 -0.12224 -0.00435 0.03967 0.02164 -0.01029 -0.05113 0.00000 -0.00013 -0.00035 -0.00019 -0.00049 0.00004 0.00161 0.04320 -0.03881 0.08736 0.15146 0.05741 0.00005 0.12414 -0.00014 0.08518 0.11509 -0.06461 -0.15709 -0.00001 0.00000 -0.05351 -0.00003 -0.00001 0.01826 0.01560 0.03495 -0.02424 -0.04857 0.10157 -0.06568 0.00002 0.00007 0.03949 0.05422 -0.04181 -0.00012 -0.09584 -0.00008 0.18666 -0.00067 0.00004 0.00029 0.05517 0.06779 -0.10229 -0.08613 -0.00765 0.10819 0.00360 -0.08869 -0.00371 -0.13198 -0.00003 -0.09571 0.11730 -0.11337 0.14085 0.02312 -0.01648 0.83415 -0.00002 0.73651 -0.62715 0.88512 0.03614 0.03161 -0.00991 0.01228 0.00109 -0.00423 0.00187 0.00029 0.00149 0.00104 0.00061 0.00184 0.00005 -0.00150 -0.00644 -0.00269 0.01740 0.03221 0.02225 0.00003 0.04618 -0.00005 0.03575 0.10077 -0.10446 -0.13423 0.00006 0.00002 -0.05546 -0.00022 -0.00001 -0.12111 -0.19598 0.03073 -0.04301 -0.30326 1.32095 -0.06950 -0.00016 -0.00042 -0.19065 1.03438 0.37539 0.00045 -1.48527 -0.00068 1.38671 -0.00517 0.00091 0.00554 0.62132 1.76018 -2.37463 -1.65264 -0.80763 -0.01229 1.80319 -0.04781 -1.98560 -0.78114 -0.00037 -0.63586 -0.51617 0.08049 -0.43622 0.02781 0.05461 -2.77689 -0.00002 -2.32674 1.34458 -2.83813 -0.49299 -0.12225 -0.00435 -0.03967 0.02166 0.01025 -0.05113 1 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13248 0.85919 0.97757 0.83413 1.09074 1.35989 0.94094 0.20033 0.43995 0.33130 1.17416 0.81422 0.73361 0.60736 0.88442 0.90993 0.94190 0.06381 0.13102 0.26306 1.17416 0.81422 0.73360 0.60742 0.88443 0.90990 0.94185 0.06378 0.13103 0.26306 1.17468 0.81386 0.80268 0.34469 0.88002 0.92592 0.64773 0.05366 0.09339 0.15907 1.17442 0.81419 0.75716 0.46923 0.91365 0.93375 0.76256 0.10262 0.05208 0.22751 1.17442 0.81419 0.75717 0.46916 0.91369 0.93377 0.76257 0.10262 0.05207 0.22749 0.50925 0.23233 0.50928 0.23229 0.50922 0.23240 0.50925 0.23234 0.52059 0.23452 0.52061 0.23446 2.9137 -0.0001 0.0013 2.9137 -42.5630 -31.2427 -34.6551 -0.0001 -0.0028 0.0000 -6.4094 4.9109 1.4985 -0.0001 -0.0028 0.0000 18.5893 -0.0011 0.0014 0.0400 -0.0003 0.0002 -6.0317 -0.0001 -0.0012 0.0000 -378.4497 -221.3341 -47.6583 -0.0010 -0.0172 -0.0023 -0.0004 0.0048 -0.0007 -93.0573 -71.4439 -39.3458 -0.0004 0.0005 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; 0.000000 2.493467 0.000000 2.493467 2.514380 0.000000 1.252934 1.546363 1.546370 0.000000 3.625329 1.520752 2.395415 2.406251 0.000000 3.625325 2.395422 1.520740 2.406250 1.362308 0.000000 2.838653 1.107299 3.267301 2.187230 2.207838 3.161353 0.000000 2.838924 1.107303 3.266961 2.187252 2.207769 3.161115 1.779090 0.000000 2.838907 3.266960 1.107304 2.187249 3.161115 2.207771 4.157485 3.757153 0.000000 2.838635 3.267307 1.107300 2.187230 3.161363 2.207843 3.758049 4.157490 1.779077 0.000000 4.646380 2.306062 3.448013 3.461986 1.094463 2.181290 2.738087 2.738138 4.161266 4.161519 0.000000 4.646380 3.448019 2.306060 3.461991 2.181282 1.094465 4.161505 4.161261 2.738155 2.738105 2.613326 0.000000 7.2269932 3.4899446 2.4255137 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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= 1176 NPrTT= 6030 LenC2= 1166 LenP2D= 4683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.11D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -268.817184655534 -268.866418975284 -0.049234319750 -268.920608451021 -0.054189475738 -268.652480097087 0.268128353934 -268.940442682280 -0.287962585193 -268.963594924700 -0.023152242420 -268.964240149781 -0.000645225081 -268.964250576743 -0.000010426961 -268.964374187374 -0.000123610631 -268.964374225074 -0.000000037700 -268.964374248717 -0.000000023644 -268.964374277237 -0.000000028519 -268.964374278519 -0.000000001282 -268.964374278520 -0.000000000001 -268.964374278536 -0.000000000017 -268.964374278535 0.000000000001 -268.964374279 16 2.681774002051e+02 -1.066404755258e+03 3.098203585366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14633764e+00 -3.49095550e-05 5.14870278e-04 1 2 3 4 5 6 7 8 9 10 11 12 8 6 6 6 6 6 1 1 1 1 1 1 -0.047781527 0.000007719 0.000001260 0.014484219 0.009027183 -0.000032257 0.014385720 -0.008969462 0.000037223 -0.015055919 0.000011544 -0.000039081 0.021294747 -0.020704147 0.000002901 0.021313560 0.020659322 0.000003645 -0.006041470 -0.009332610 -0.003005140 -0.006038916 -0.009364200 0.003059402 -0.006016224 0.009308872 0.002978118 -0.006033448 0.009329880 -0.002997218 0.007729234 -0.005559898 -0.000004423 0.007760024 0.005585797 -0.000004429 0.047781527 0.012432053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -268.975200355297 -268.975267697522 -0.000067342226 -268.975258263406 0.000009434117 -268.975270603006 -0.000012339601 -268.975271372686 -0.000000769679 -268.975329491923 -0.000058119238 -268.975329572266 -0.000000080343 -268.975329573762 -0.000000001496 -268.975329579183 -0.000000005421 -268.975329579241 -0.000000000058 -268.975329579300 -0.000000000059 -268.975329579302 -0.000000000002 -268.975329579301 0.000000000001 -268.975329579 13 2.676289215271e+02 -1.055380598571e+03 3.046451879526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4383890. IVT= 34990 IEndB= 34990 NGot= 939524096 MDV= 936034601 LenX= 936034601 LenY= 936028976 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= 2628 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 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 -18.762482 -9.996986 -9.915305 -9.915065 -9.915032 -9.914798 -0.958186 -0.775352 -0.663612 -0.626846 -0.500206 -0.494226 -0.431288 -0.426923 -0.375352 -0.369995 -0.354532 -0.349068 -0.329059 -0.316600 -0.228009 -0.203451 -0.070571 -0.032444 0.096180 0.103929 0.117314 0.128082 0.129135 0.158901 0.171305 0.190629 0.195400 0.216309 0.236629 0.272772 0.273345 0.285069 0.316803 0.340660 0.361644 0.368417 0.377858 0.392369 0.394903 0.415283 0.467446 0.472769 0.510549 0.555747 0.606849 0.653638 0.726591 0.764575 0.836107 0.854344 0.888263 0.890232 0.976069 1.061239 1.100091 1.117787 1.189488 1.220502 1.377582 1.660510 22.343161 22.445823 22.587842 22.611413 22.685178 41.534119 29.116889 15.957923 15.957086 15.955552 15.956152 15.957565 2.663379 1.475240 1.436929 1.672219 1.338913 1.315260 1.650988 0.965253 0.986882 1.434782 1.539042 1.881326 1.294438 1.805727 1.176813 2.276102 1.969680 1.338260 1.221899 1.209512 1.130376 1.328101 1.125755 0.933362 1.328934 1.450391 1.460029 1.859433 1.148619 1.139212 1.217584 1.275793 1.281729 1.944192 1.215183 2.336362 1.394830 2.402851 1.187228 1.704510 1.420882 2.243797 3.508610 2.116818 2.386045 2.995842 2.142134 2.651654 2.948852 2.943563 3.029773 2.777705 3.088052 2.580831 2.715925 2.605797 2.592806 2.567398 2.713325 5.138232 57.410666 57.403429 57.416432 57.373246 57.385143 105.844437 2.676289215271D+02 PT114.800S 2017-06-14T19:24:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C H H H H H H -0.166527 -0.523470 -0.523440 0.104286 -0.207162 -0.207140 0.258421 0.258425 0.258372 0.258412 0.244895 0.244928 0.00000 -9.91480 -0.95819 -0.77535 -0.66361 -0.62685 -0.50021 -0.49423 -0.43129 -0.42692 -0.37535 -0.36999 -0.35453 -0.34907 -0.32906 -0.31660 -0.22801 -0.20345 -0.07057 -0.03244 0.09618 0.10393 0.11731 0.12808 0.12914 0.15890 0.17131 0.19063 0.19540 0.21631 0.23663 0.27277 0.27334 0.28507 0.31680 0.34066 0.36164 0.36842 0.37786 0.39237 0.39490 0.41528 0.46745 0.47277 0.51055 0.55575 0.60685 0.65364 0.72659 0.76457 0.83611 0.85434 0.88826 0.89023 0.97607 1.06124 1.10009 1.11779 1.18949 1.22050 1.37758 1.66051 22.34316 22.44582 22.58784 22.61141 22.68518 41.53412 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 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 -18.76248 -9.99699 -9.91531 -9.91507 -9.91503 -9.91480 -0.95819 -0.77535 -0.66361 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0.00045 -0.42385 0.42393 0.14319 0.47356 -0.03114 0.00171 -2.66018 0.00003 2.37293 1.12605 2.73732 -0.59004 -0.11793 0.01075 0.03165 0.00670 -0.03345 -0.05885 -0.00001 -0.00011 -0.00055 0.00022 -0.00021 0.00012 0.00125 0.04466 -0.04013 0.08321 -0.15436 -0.05010 0.13320 0.00010 -0.00030 0.08975 0.12803 -0.00617 -0.14805 -0.00002 0.00000 -0.04876 0.00000 0.00000 0.00747 -0.02892 -0.05146 -0.08738 0.02545 -0.08443 -0.07285 0.00000 0.00000 0.03276 -0.05690 -0.03000 0.00022 -0.08067 -0.00006 -0.16572 -0.00010 0.04745 -0.00005 0.10222 0.00005 -0.12145 0.09221 -0.02417 0.08346 0.01243 -0.10881 -0.00851 -0.14900 0.00005 -0.09082 0.12897 -0.13028 0.16811 -0.00640 -0.00059 0.86890 0.00000 0.78103 -0.55291 0.82529 0.05104 0.03062 -0.01059 0.01054 0.00250 -0.00691 0.00229 0.00045 0.00107 0.00209 -0.00072 0.00065 -0.00055 -0.00305 -0.00511 -0.00385 0.01566 -0.03820 -0.02668 0.05807 0.00004 -0.00017 0.05050 0.13346 -0.04109 -0.13552 0.00000 0.00000 -0.03780 -0.00009 -0.00001 0.06371 0.19222 -0.12054 -0.68459 0.02986 -1.23521 -0.23069 -0.00038 0.00035 -0.20966 -1.15608 0.48056 -0.00335 -1.20885 -0.00025 -1.04672 -0.00071 1.04646 -0.00078 0.64232 0.00086 -2.40133 1.61530 -1.04122 -0.16048 1.77569 -0.01698 -2.02687 -0.71937 0.00045 -0.42382 -0.42402 0.14305 -0.47360 0.03115 0.00172 -2.66025 -0.00009 -2.37277 1.12619 -2.73732 -0.59004 -0.11793 0.01074 -0.03165 0.00670 0.03345 -0.05885 1 O 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13255 0.85913 0.98063 0.85131 1.06783 1.34790 0.95056 0.21147 0.44221 0.34289 1.17425 0.81424 0.72993 0.64406 0.86438 0.89890 0.92980 0.07263 0.14211 0.24449 1.17425 0.81424 0.72993 0.64406 0.86439 0.89890 0.92980 0.07263 0.14211 0.24449 1.17478 0.81393 0.80149 0.36415 0.86813 0.91105 0.62955 0.04721 0.09019 0.16869 1.17448 0.81425 0.75729 0.49295 0.89782 0.92143 0.75619 0.09878 0.04974 0.23739 1.17448 0.81425 0.75729 0.49295 0.89783 0.92143 0.75619 0.09878 0.04974 0.23738 0.50322 0.24525 0.50322 0.24526 0.50322 0.24526 0.50322 0.24525 0.51342 0.24672 0.51342 0.24672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C H H H H H H -0.186476 -0.514777 -0.514779 0.130826 -0.200321 -0.200316 0.251532 0.251527 0.251527 0.251532 0.239863 0.239862 0.00000 1.17412064e+00 -2.07015801e-05 2.48072017e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9843 -0.0001 0.0006 2.9843 -42.5603 -31.0461 -35.3479 0.0001 -0.0008 0.0000 -6.2422 5.2720 0.9702 0.0001 -0.0008 0.0000 21.6731 -0.0004 0.0022 0.3078 -0.0004 -0.0033 -6.1712 -0.0001 -0.0010 0.0000 -408.8647 -223.6826 -48.8455 0.0014 0.0017 0.0004 -0.0004 0.0135 -0.0002 -96.8960 -76.8324 -40.8722 -0.0001 0.0040 0.0003 0 -268.9753296 2.611E-9 0.001181 -4.640949,3.9196143,0.7213346,0.0000609,-0.0005857,0.0000117 C01 [X(C5H6O1)] 1.1741206 -0.0000207 0.0002481 @ 0.001054156 -0.000000522 -0.000003646 0.002803606 0.003383365 -0.000010935 0.002794450 -0.003381674 -0.000011142 -0.001199695 0.000002134 0.000021640 -0.001369398 0.000483789 0.000000238 -0.001361723 -0.000485658 0.000000762 -0.000516110 -0.000902729 0.000291376 -0.000523060 -0.000900688 -0.000289831 -0.000521419 0.000899891 -0.000289265 -0.000514458 0.000901670 0.000290900 -0.000322358 -0.000060252 -0.000000029 -0.000323990 0.000060672 -0.000000067 76.05290000000001 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000084351 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C5H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 76.05290000000001 0 1 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1287.inp" -scrdir="/scratch/" chk=000084351-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 000084351 1 2 3 4 5 6 7 8 9 10 11 12 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.003383 0.001181 0.008748 0.004275 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.026921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 214.1311489925 72 168 72 22 22 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; 0.000000 2.493467 0.000000 2.493467 2.514380 0.000000 1.252934 1.546363 1.546370 0.000000 3.625330 1.520752 2.395416 2.406251 0.000000 3.625325 2.395422 1.520740 2.406250 1.362309 0.000000 2.838654 1.107300 3.267302 2.187230 2.207838 3.161353 0.000000 2.838924 1.107303 3.266961 2.187251 2.207768 3.161115 1.779090 0.000000 2.838906 3.266960 1.107304 2.187249 3.161116 2.207771 4.157486 3.757153 0.000000 2.838635 3.267306 1.107300 2.187230 3.161363 2.207843 3.758049 4.157490 1.779077 0.000000 4.646380 2.306062 3.448013 3.461986 1.094463 2.181290 2.738088 2.738138 4.161265 4.161519 0.000000 4.646380 3.448018 2.306060 3.461991 2.181282 1.094465 4.161505 4.161261 2.738154 2.738105 2.613326 0.000000 C5H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 76.05290000000001 AuxInfo=1/0/N:5,6,2,3,4,1/E:(1,2)(3,4)/CRV:1.3,2.3,5.3,6.1/rA:12O1CCC3C3C3HHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s2;s3;s3;s5;s6;/rC:;;;;;;;;;;;; 7.2269919 3.4899445 2.4255135 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= 1176 NPrTT= 6030 LenC2= 1166 LenP2D= 4683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T EigKep= 3.11D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -268.836214288082 -268.880301354163 -0.044087066081 -268.928269005888 -0.047967651725 -268.670332045525 0.257936960363 -268.953745903815 -0.283413858290 -268.974134716676 -0.020388812861 -268.975256031634 -0.001121314958 -268.975271151347 -0.000015119713 -268.975329465323 -0.000058313976 -268.975329354856 0.000000110467 -268.975329558518 -0.000000203663 -268.975329573555 -0.000000015036 -268.975329577061 -0.000000003506 -268.975329577069 -0.000000000008 -268.975329577068 0.000000000001 -268.975329577069 -0.000000000002 -268.975329577 16 2.676289202544e+02 -1.055380578958e+03 3.046451801344e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4384010. IVT= 35110 IEndB= 35110 NGot= 939524096 MDV= 936034481 LenX= 936034481 LenY= 936028856 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= 2628 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=4360594. 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.82D-15 2.56D-09 XBig12= 1.00D+02 7.95D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.82D-15 2.56D-09 XBig12= 3.81D+01 2.62D+00. 36 vectors produced by pass 2 Test12= 2.82D-15 2.56D-09 XBig12= 9.70D-02 7.88D-02. 36 vectors produced by pass 3 Test12= 2.82D-15 2.56D-09 XBig12= 2.22D-05 1.48D-03. 21 vectors produced by pass 4 Test12= 2.82D-15 2.56D-09 XBig12= 3.18D-09 1.18D-05. 4 vectors produced by pass 5 Test12= 2.82D-15 2.56D-09 XBig12= 6.40D-13 1.26D-07. 1 vectors produced by pass 6 Test12= 2.82D-15 2.56D-09 XBig12= 2.11D-16 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 170 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.700 0.000 60.934 0.002 0.000 32.115 99.577 -0.001 115.941 0.000 0.000 49.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT135S 2017-06-14T19:25:23.000+02:00 -18.76248 -9.99699 -9.91531 -9.91507 -9.91503 -9.91480 -0.95819 -0.77535 -0.66361 -0.62685 -0.50021 -0.49423 -0.43129 -0.42692 -0.37535 -0.36999 -0.35453 -0.34907 -0.32906 -0.31660 -0.22801 -0.20345 -0.07057 -0.03244 0.09618 0.10393 0.11731 0.12808 0.12914 0.15890 0.17131 0.19063 0.19540 0.21631 0.23663 0.27277 0.27334 0.28507 0.31680 0.34066 0.36164 0.36842 0.37786 0.39237 0.39490 0.41528 0.46745 0.47277 0.51055 0.55575 0.60685 0.65364 0.72659 0.76457 0.83611 0.85434 0.88826 0.89023 0.97607 1.06124 1.10009 1.11779 1.18949 1.22050 1.37758 1.66051 22.34316 22.44582 22.58784 22.61141 22.68518 41.53412 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C H H H H H H -0.186476 -0.514777 -0.514779 0.130826 -0.200321 -0.200316 0.251532 0.251527 0.251527 0.251532 0.239863 0.239862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O C C C C C -0.186476 -0.011718 -0.011720 0.130826 0.039541 0.039546 0.00000 -1.17412122e+00 7.43084275e-06 2.48250366e-04 5.77003700e+01 -1.28659463e-04 6.09339980e+01 1.75143479e-03 -7.31435328e-05 3.21153577e+01 -0.0005 0.0002 0.0007 28.1272 29.9582 31.7567 105.0385 367.9398 446.0915 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 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 104.9577 367.9392 446.0902 453.0887 602.6955 676.8220 760.0281 766.0627 813.3559 958.9650 961.0402 971.7088 979.3782 1093.4769 1107.7057 1127.1954 1153.9122 1251.1305 1258.9014 1338.9690 1413.1852 1416.6278 1623.1164 1663.6632 2989.1117 2993.0607 3041.5893 3041.8370 3147.8260 3179.8061 2.4292 1.8575 5.0267 2.0020 8.2292 1.1515 6.1375 3.5251 1.5393 1.2189 1.7405 2.6810 2.1016 1.1596 1.0724 5.9567 1.2431 1.6173 1.7325 1.7449 1.0753 1.0957 6.0366 12.4011 1.0596 1.0602 1.1007 1.0985 1.0868 1.1061 0.0158 0.1482 0.5894 0.2422 1.7612 0.3108 2.0888 1.2188 0.6000 0.6604 0.9471 1.4915 1.1877 0.8169 0.7753 4.4592 0.9752 1.4916 1.6177 1.8431 1.2652 1.2956 9.3701 20.2228 5.5782 5.5957 5.9997 5.9888 6.3449 6.5894 9.8252 0.0000 5.6192 2.2359 3.6075 82.4715 13.1903 2.0664 0.0000 0.0000 29.9749 1.2838 1.9317 0.0000 0.7188 59.0075 3.1422 16.4946 7.8698 0.0036 39.4363 0.3069 0.1538 183.6491 11.8034 12.4151 17.6337 0.0049 4.2201 25.1625 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.11 -0.13 -0.20 -0.35 0.13 0.20 -0.35 0.13 -0.20 -0.35 -0.13 0.20 -0.35 0.00 0.00 0.28 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 -0.19 -0.20 -0.24 -0.27 0.20 0.24 -0.27 -0.20 0.24 0.27 0.20 -0.24 0.27 0.00 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