Gaussian 09 GINC-KIMIK2075 CBGUSER 000084607 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 156.09779999999995 1 1 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.4,11.1/rA:31OO1N4NCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23902.inp" -scrdir="/scratch/" chk=000084607.chk nprocshared=4 mem=3GB #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 000084607 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 9 10 10 5 6 7 8 10 11 12 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4215 1.3748 1.2298 1.5218 1.5219 1.5219 1.5219 1.3989 1.4596 1.456 1.516 1.0967 1.0967 1.094 1.0951 1.0927 1.0941 1.0941 1.0941 1.094 1.0927 1.0949 1.093 1.0936 1.0928 1.0937 1.0937 1.0941 1.0915 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 1 5 5 24 1 1 2 4 4 4 26 26 27 4 4 4 29 29 30 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 6 7 8 7 8 8 11 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 116.5817 109.4724 109.4679 109.4735 109.4778 109.4644 109.4713 121.9849 121.9838 116.0313 109.2792 108.5141 108.3665 111.4624 111.2573 107.8692 108.8326 107.8911 110.3589 109.7824 111.5978 108.3055 108.3696 108.7083 108.3762 110.3888 110.5472 110.3827 108.764 110.3055 107.9241 111.3864 109.8727 108.5247 109.5638 106.7465 107.142 112.013 111.6708 109.4695 122.5623 113.1377 124.2999 111.089 108.809 108.8179 109.1697 109.1669 109.7743 108.5241 113.3089 108.5209 108.5921 109.2389 108.5964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 3 3 3 13 13 13 14 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 5 24 25 2 4 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 26 27 28 26 27 28 29 30 31 29 30 31 1 24 25 1 24 25 1 24 25 179.9979 58.5093 -58.6881 0.0059 179.9483 58.7425 -179.5275 -62.6464 178.7492 -59.5207 57.3604 -61.2513 60.4788 177.3598 48.8773 167.9464 -73.9006 -71.1234 47.9458 166.0988 168.8766 -72.0542 46.0988 59.7345 179.7361 -60.2658 179.7379 -60.2605 59.7376 -60.2663 59.7353 179.7334 -50.4192 72.0164 -169.5767 -170.4179 -47.9823 70.4246 69.5782 -167.9863 -49.5793 -179.9382 0.0031 0.0542 179.9954 0.0024 -120.2059 120.2131 -179.9903 59.8013 -59.7797 120.7604 0.0636 -120.6364 -59.2468 -179.9437 59.3564 -178.438 -60.1757 63.0202 61.6289 179.8913 -56.9128 -58.817 59.4453 -177.3588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5606 LenP2D= 18629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.78D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00232 0.00260 0.00334 0.00579 0.00903 0.00951 0.01142 0.01402 0.01705 0.02021 0.03714 0.04662 0.04801 0.04983 0.05178 0.05516 0.05736 0.05770 0.05788 0.05808 0.05821 0.05830 0.05891 0.06219 0.07484 0.07499 0.07589 0.07616 0.08559 0.10774 0.12376 0.13289 0.14621 0.14782 0.15240 0.15788 0.15895 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16045 0.16115 0.16190 0.16349 0.16501 0.17887 0.21248 0.24187 0.24790 0.25404 0.25583 0.26056 0.29489 0.30204 0.30235 0.30694 0.31142 0.33709 0.34056 0.34071 0.34131 0.34234 0.34247 0.34337 0.34341 0.34344 0.34350 0.34353 0.34361 0.34389 0.34404 0.34453 0.34480 0.34515 0.34586 0.34709 0.35601 0.37083 0.38053 0.41389 0.46261 0.76241 RFO step: Lambda=-1.51490089D-07. 1 2 3 0.00186075 0.00000237 0.00000000 0.00000129 0.00000096 0.00000096 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 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 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 2.77571 2.74227 2.37868 2.92404 2.89117 2.89281 2.89109 2.57697 2.79337 2.78665 2.90093 2.08491 2.08491 2.07993 2.08026 2.07692 2.07952 2.07975 2.07954 2.07998 2.07687 2.08029 2.08823 2.08827 2.07759 2.08868 2.08868 2.08978 2.07322 2.08979 1.94714 1.93503 1.87975 1.93515 1.90018 1.91256 1.90027 2.06903 2.17653 2.03763 2.00025 1.86514 1.86490 1.91719 1.91592 1.89716 1.90208 1.89846 1.91503 1.91841 1.91802 1.91169 1.90303 1.90427 1.90296 1.91796 1.91748 1.91793 1.90207 1.91508 1.89853 1.91808 1.91822 1.91171 1.78405 1.91533 1.91516 1.97849 1.97867 1.88942 2.09555 1.95223 2.23541 1.90833 1.92175 1.92175 1.90639 1.90636 1.89910 1.91906 1.92726 1.91905 1.90344 1.89113 1.90340 3.13582 1.03132 -1.04273 -0.00175 3.13999 1.05711 -3.09782 -1.06934 3.13434 -1.02059 1.00788 -1.07144 1.05682 3.08529 0.93291 3.02432 -1.16795 -1.13196 0.95944 3.05036 3.07462 -1.11716 0.97375 1.04246 3.13733 -1.05105 -3.14137 -1.04649 1.04831 -1.05709 1.03779 3.13259 -0.94424 1.15672 -3.03545 -3.08588 -0.98491 1.10610 1.12076 -3.06147 -0.97045 3.14107 -0.00036 -0.00071 3.14104 -0.00003 -2.09462 2.09453 -3.14144 1.04715 -1.04689 2.10151 0.00030 -2.10086 -1.04027 -3.14148 1.04055 -3.13716 -1.07711 1.08608 1.04638 3.10643 -1.01356 -1.03877 1.02128 -3.09871 -0.00011 0.00008 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -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 -0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 0.00005 -0.00013 -0.00007 0.00002 -0.00007 -0.00002 0.00016 0.00002 0.00005 -0.00008 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 -0.00002 -0.00003 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 -0.00007 0.00019 -0.00006 -0.00014 -0.00002 0.00003 -0.00001 0.00005 0.00006 -0.00011 0.00006 -0.00017 0.00015 -0.00012 0.00009 -0.00002 0.00009 0.00001 0.00008 -0.00006 0.00003 -0.00015 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00007 -0.00004 0.00009 -0.00002 -0.00005 -0.00006 0.00005 -0.00010 -0.00007 0.00004 -0.00007 0.00013 -0.00007 0.00016 -0.00008 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00006 -0.00001 -0.00003 0.00001 -0.00003 0.00006 0.00003 -0.00003 -0.00004 -0.00016 0.00216 0.00191 0.00189 0.00221 0.00197 0.00194 0.00209 0.00184 0.00182 -0.00115 -0.00116 -0.00129 -0.00119 -0.00120 -0.00133 -0.00118 -0.00119 -0.00132 -0.00052 -0.00053 -0.00052 -0.00033 -0.00034 -0.00033 -0.00031 -0.00032 -0.00032 -0.00004 -0.00004 -0.00008 -0.00020 -0.00020 -0.00024 -0.00020 -0.00019 -0.00024 0.00007 -0.00007 0.00004 -0.00009 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00049 -0.00056 -0.00041 -0.00022 -0.00029 -0.00014 -0.00018 -0.00025 -0.00010 -0.00032 0.00026 -0.00005 0.00010 0.00001 0.00016 0.00004 -0.00018 -0.00010 -0.00007 0.00012 0.00004 0.00004 0.00002 0.00001 0.00005 0.00003 0.00000 0.00003 0.00001 0.00006 0.00000 0.00008 0.00012 0.00006 0.00008 0.00008 0.00005 0.00006 0.00005 0.00010 -0.00003 0.00008 -0.00011 0.00006 -0.00004 0.00005 -0.00016 0.00004 0.00012 -0.00013 -0.00005 0.00003 -0.00002 0.00020 -0.00003 -0.00013 -0.00011 -0.00003 0.00007 0.00007 0.00013 0.00007 0.00000 0.00009 -0.00004 -0.00008 -0.00004 -0.00016 -0.00002 -0.00010 0.00005 0.00009 0.00015 0.00003 0.00025 0.00029 -0.00014 -0.00016 -0.00022 0.00012 -0.00039 0.00026 0.00012 0.00007 0.00007 -0.00009 -0.00008 -0.00009 0.00003 -0.00009 0.00004 0.00003 -0.00005 0.00003 -0.00023 -0.00020 -0.00026 0.00024 0.00014 0.00011 -0.00003 -0.00008 0.00021 0.00007 0.00002 0.00025 0.00011 0.00006 0.00018 0.00012 0.00020 0.00007 0.00001 0.00009 -0.00001 -0.00007 0.00001 0.00013 0.00013 0.00013 0.00017 0.00017 0.00018 0.00020 0.00019 0.00020 -0.00100 -0.00106 -0.00095 -0.00086 -0.00092 -0.00081 -0.00094 -0.00100 -0.00090 0.00013 0.00002 0.00016 0.00005 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00143 -0.00119 -0.00173 -0.00127 -0.00102 -0.00156 -0.00134 -0.00110 -0.00163 -0.00026 0.00031 -0.00018 0.00003 0.00003 0.00009 0.00003 -0.00002 -0.00008 -0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00003 0.00010 0.00003 0.00004 0.00004 0.00003 0.00001 0.00003 0.00003 0.00016 0.00002 -0.00025 0.00005 -0.00001 0.00004 -0.00011 0.00010 0.00001 -0.00007 -0.00022 0.00018 -0.00014 0.00029 -0.00005 -0.00004 -0.00010 0.00006 0.00001 0.00010 -0.00002 0.00003 -0.00001 0.00008 -0.00002 -0.00005 -0.00002 -0.00009 -0.00006 -0.00001 0.00003 0.00004 0.00008 0.00008 0.00015 0.00023 -0.00010 -0.00023 -0.00009 0.00005 -0.00023 0.00018 0.00008 0.00006 0.00005 -0.00008 -0.00007 -0.00004 0.00002 -0.00003 0.00004 0.00000 -0.00004 0.00000 -0.00017 -0.00017 -0.00029 0.00020 -0.00002 0.00226 0.00188 0.00181 0.00242 0.00204 0.00197 0.00234 0.00195 0.00188 -0.00097 -0.00105 -0.00110 -0.00112 -0.00119 -0.00124 -0.00118 -0.00126 -0.00131 -0.00039 -0.00040 -0.00039 -0.00016 -0.00017 -0.00016 -0.00012 -0.00013 -0.00012 -0.00104 -0.00109 -0.00103 -0.00106 -0.00112 -0.00106 -0.00114 -0.00119 -0.00113 0.00020 -0.00004 0.00020 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00193 -0.00175 -0.00214 -0.00149 -0.00131 -0.00170 -0.00152 -0.00134 -0.00173 2.77545 2.74258 2.37851 2.92407 2.89120 2.89290 2.89112 2.57695 2.79328 2.78663 2.90097 2.08493 2.08495 2.07994 2.08028 2.07692 2.07954 2.07974 2.07955 2.07997 2.07691 2.08030 2.08826 2.08836 2.07762 2.08872 2.08872 2.08980 2.07323 2.08982 1.94717 1.93519 1.87977 1.93490 1.90023 1.91255 1.90031 2.06892 2.17663 2.03764 2.00019 1.86492 1.86508 1.91705 1.91620 1.89712 1.90204 1.89836 1.91509 1.91842 1.91811 1.91167 1.90306 1.90426 1.90303 1.91794 1.91743 1.91791 1.90198 1.91502 1.89852 1.91811 1.91826 1.91180 1.78413 1.91548 1.91539 1.97839 1.97844 1.88933 2.09560 1.95200 2.23559 1.90841 1.92180 1.92180 1.90631 1.90629 1.89906 1.91908 1.92724 1.91908 1.90344 1.89110 1.90339 3.13565 1.03115 -1.04302 -0.00155 3.13997 1.05937 -3.09594 -1.06754 3.13676 -1.01855 1.00985 -1.06910 1.05877 3.08717 0.93195 3.02327 -1.16905 -1.13308 0.95825 3.04912 3.07343 -1.11843 0.97244 1.04207 3.13694 -1.05144 -3.14153 -1.04666 1.04815 -1.05721 1.03765 3.13247 -0.94528 1.15563 -3.03648 -3.08694 -0.98603 1.10504 1.11962 -3.06266 -0.97158 3.14127 -0.00040 -0.00052 3.14099 -0.00005 -2.09463 2.09450 -3.14147 1.04714 -1.04692 2.10151 0.00029 -2.10086 -1.04027 -3.14149 1.04054 -3.13909 -1.07886 1.08395 1.04489 3.10512 -1.01526 -1.04030 1.01994 -3.10045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.006465 0.001861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.149461e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 9 10 10 5 6 7 8 10 11 12 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4688 1.4511 1.2587 1.5473 1.5299 1.5308 1.5299 1.3637 1.4782 1.4746 1.5351 1.1033 1.1033 1.1007 1.1008 1.0991 1.1004 1.1006 1.1004 1.1007 1.099 1.1008 1.105 1.1051 1.0994 1.1053 1.1053 1.1059 1.0971 1.1059 -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 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 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 13 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 1 5 5 24 1 1 2 4 4 4 26 26 27 4 4 4 29 29 30 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 6 7 8 7 8 8 11 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 24 25 24 25 25 2 4 4 26 27 28 27 28 28 29 30 31 30 31 31 111.5629 110.8691 107.7017 110.876 108.8725 109.5819 108.8773 118.5464 124.7057 116.7478 114.6061 106.8647 106.8509 109.8471 109.7739 108.6995 108.9812 108.7737 109.7231 109.917 109.8943 109.5318 109.0353 109.1068 109.0315 109.8912 109.8635 109.8895 108.9807 109.7258 108.7776 109.8978 109.9061 109.5331 102.2187 109.7404 109.7308 113.3593 113.3697 108.256 120.0663 111.8543 128.0795 109.3394 110.1079 110.1079 109.2282 109.2266 108.8104 109.9538 110.4241 109.9532 109.059 108.3538 109.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 3 3 3 13 13 13 14 14 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 5 24 25 2 4 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 26 27 28 26 27 28 29 30 31 29 30 31 1 24 25 1 24 25 1 24 179.6693 59.0905 -59.7442 -0.1001 179.9083 60.568 -177.4918 -61.2689 179.5845 -58.4753 57.7475 -61.3891 60.5511 176.7739 53.452 173.2806 -66.9186 -64.8566 54.972 174.7728 176.1626 -64.0088 55.792 59.7283 179.756 -60.2207 -179.9874 -59.9597 60.0636 -60.567 59.4607 179.4841 -54.1012 66.2751 -173.9186 -176.8077 -56.4314 63.3749 64.2146 -175.4091 -55.6028 179.9702 -0.0205 -0.0407 179.9685 -0.0016 -120.0129 120.0077 -179.9915 59.9972 -59.9821 120.4079 0.0172 -120.3702 -59.6029 -179.9937 59.619 -179.7461 -61.7139 62.2281 59.953 177.9853 -58.0728 -59.5173 58.5149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.4,11.1/rA:31OO1N4NCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285292 0.000000 3.731826 5.053388 0.000000 2.314832 2.325558 6.035075 0.000000 2.400413 4.177708 1.521841 4.706803 0.000000 4.183942 5.073293 1.521871 6.341655 2.485199 0.000000 4.884630 6.480745 1.521882 7.190447 2.485138 2.485315 0.000000 4.224163 5.120482 1.521893 6.393735 2.485233 2.485119 2.485234 0.000000 1.421493 2.683095 2.477418 3.619104 1.515965 2.893952 3.822400 2.920760 0.000000 1.374824 1.229805 4.853500 1.398884 3.679438 5.089852 6.135420 5.138277 2.379029 0.000000 3.690219 2.873658 7.341719 1.459617 6.088980 7.533089 8.570723 7.588624 4.874701 2.500093 0.000000 2.710477 3.641982 6.290910 1.455991 4.813728 6.775580 7.204611 6.824956 4.130837 2.496887 2.472999 0.000000 2.695208 4.629880 2.139790 4.857413 1.096701 3.431680 2.697800 2.705910 2.171989 3.996582 6.265238 4.772942 0.000000 2.670428 4.621277 2.137896 4.828971 1.096720 2.721953 2.677689 3.430068 2.169450 3.976774 6.239989 4.734614 1.773043 0.000000 4.145362 5.215545 2.141953 6.212172 2.617672 1.094046 2.801028 3.423697 3.098843 5.085854 7.424453 6.521903 3.638474 2.396829 0.000000 5.261147 6.063258 2.130533 7.425882 3.415418 1.095051 2.595813 2.796182 3.937490 6.154217 8.599282 7.863285 4.238154 3.641248 1.790815 0.000000 3.974574 4.371787 2.160398 5.955183 2.845687 1.092748 3.430392 2.621815 2.659780 4.623190 7.013585 6.611473 3.815646 3.258793 1.808630 1.773389 0.000000 5.005677 6.749171 2.136008 7.256180 2.696354 3.428201 1.094056 2.700889 4.100174 6.298174 8.661777 7.145179 2.444284 3.002343 3.768157 3.617577 4.258556 0.000000 5.798055 7.185655 2.140375 8.112643 3.430835 2.706096 1.094058 2.701621 4.610790 6.978413 9.453759 8.221369 3.693441 3.680416 3.187306 2.354463 3.631839 1.796646 0.000000 4.985977 6.726001 2.136141 7.228139 2.700913 2.696714 1.094121 3.428264 4.089503 6.273745 8.631323 7.117514 3.038257 2.427874 2.565507 2.875673 3.743089 1.798422 1.796634 0.000000 4.236443 5.319698 2.141082 6.327124 2.628218 3.425218 2.786443 1.094033 3.162306 5.193267 7.546197 6.630757 2.385561 3.635722 4.237308 3.801210 3.606828 2.551911 3.161504 3.759694 0.000000 3.988084 4.401066 2.159688 5.979710 2.828659 2.634386 3.433010 1.092674 2.664726 4.647331 7.042925 6.630245 3.211973 3.811524 3.606256 3.060376 2.299066 3.742101 3.640553 4.260021 1.806289 0.000000 5.292245 6.093515 2.130906 7.468807 3.418057 2.782173 2.608526 1.094949 3.952574 6.189990 8.644391 7.908835 3.641850 4.236704 3.795705 2.648095 3.017655 2.903820 2.360476 3.624754 1.791714 1.775694 0.000000 2.027449 2.603954 2.745555 3.899280 2.175958 2.539684 4.147003 3.321781 1.092967 2.606301 5.010430 4.583320 3.090531 2.532970 2.626367 3.591994 2.066798 4.667675 4.805670 4.299656 3.854065 2.901552 4.208338 0.000000 2.032976 2.611308 2.763899 3.906502 2.172217 3.316277 4.170517 2.590583 1.093603 2.614048 5.017610 4.589615 2.515841 3.085996 3.813631 4.226027 2.900059 4.332637 4.832886 4.678849 2.716066 2.085548 3.635149 1.785308 0.000000 3.952515 2.465390 7.371273 2.114818 6.273614 7.434544 8.711132 7.489476 4.904433 2.599165 1.092766 3.409982 6.550561 6.531990 7.416861 8.457755 6.776808 8.877659 9.510284 8.847962 7.537318 6.809008 8.499353 4.900930 4.907984 0.000000 4.282775 3.614713 7.928447 2.087121 6.647498 8.005851 9.108618 8.334014 5.502467 3.199168 1.093705 2.725685 6.895752 6.634112 7.760317 9.078754 7.523035 9.256685 10.010964 9.049675 8.353349 7.820128 9.382321 5.516760 5.805915 1.781918 0.000000 4.282346 3.614856 7.936245 2.087220 6.646585 8.287103 9.121332 8.071446 5.501770 3.199297 1.093687 2.725652 6.657715 6.865016 8.240486 9.350409 7.794962 9.093846 10.026522 9.238096 7.893442 7.556026 9.141180 5.798376 5.523242 1.781873 1.789332 0.000000 3.461602 4.260840 6.954398 2.080677 5.486640 7.290376 7.819289 7.637112 4.847609 3.196562 2.716407 1.094116 5.554140 5.222086 6.892254 8.378290 7.147792 7.835315 8.841433 7.599204 7.525700 7.447703 8.701907 5.129022 5.436438 3.707855 2.510108 3.080676 0.000000 2.262010 3.864728 5.500255 2.137520 3.986011 6.099766 6.279510 6.143967 3.594006 2.635288 3.427476 1.091513 3.874052 3.830751 5.822456 7.166093 6.087105 6.178928 7.326372 6.154076 5.920314 6.100509 7.208852 4.167719 4.173624 4.243998 3.725907 3.726406 1.774827 0.000000 3.459679 4.260203 6.961508 2.080639 5.483823 7.595625 7.832244 7.348814 4.845282 3.195811 2.717181 1.094120 5.254833 5.509980 7.425646 8.669381 7.431090 7.641002 8.857166 7.820234 7.011539 7.169101 8.440365 5.428519 5.132875 3.708280 3.082139 2.510924 1.784122 1.774877 0.000000 2.2730030 0.3495866 0.3266209 -10.11819 -10.11417 -10.11115 -10.11103 -10.10245 -10.01100 -10.00666 -1.14495 -1.11104 -1.04776 -0.95831 -0.88248 -0.85450 -0.85379 -0.79189 -0.74750 -0.73624 -0.70758 -0.66449 -0.64717 -0.63356 -0.61773 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6.833620 6.584603 8.064936 9.347601 7.776831 9.163629 10.066316 8.979708 8.566100 8.062043 9.601340 5.538374 5.825645 1.797426 0.000000 4.337746 3.619369 8.035292 2.128392 6.644101 8.531303 9.097248 8.279966 5.519934 3.170970 1.105282 2.793484 6.596429 6.827695 8.531334 9.592488 8.051976 8.993526 10.072538 9.166346 8.106958 7.783112 9.363217 5.819948 5.540585 1.797408 1.797529 0.000000 3.509306 4.342894 7.035404 2.123792 5.509562 7.514513 7.727737 7.813401 4.943272 3.228879 2.787685 1.105862 5.503319 5.197687 7.162409 8.605446 7.376099 7.662919 8.796528 7.451201 7.699284 7.664512 8.872865 5.248430 5.544131 3.774115 2.611236 3.168745 0.000000 2.250435 3.894053 5.531125 2.123039 3.984224 6.253056 6.144899 6.255704 3.667438 2.635545 3.446463 1.097099 3.798697 3.795658 6.024843 7.311733 6.241171 5.970842 7.227472 5.975766 6.037508 6.234975 7.315128 4.262083 4.258128 4.233423 3.783456 3.783435 1.794130 0.000000 3.509407 4.342504 7.038775 2.123790 5.511960 7.808652 7.735446 7.522651 4.942404 3.228673 2.787799 1.105870 5.206306 5.501447 7.682313 8.869905 7.664656 7.458867 8.803316 7.674307 7.185887 7.370919 8.614901 5.543792 5.244212 3.774114 3.169115 2.611233 1.793334 1.794110 0.000000 2.1832326 0.3403656 0.3170470 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5586 LenP2D= 18529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -574.929585269125 -574.836439843538 0.093145425586 -575.094736982022 -0.258297138484 -575.091218823366 0.003518158656 -575.162198245387 -0.070979422021 -575.204228919963 -0.042030674577 -575.204956907871 -0.000727987908 -575.205051558362 -0.000094650491 -575.205067484352 -0.000015925991 -575.205069844905 -0.000002360553 -575.205047763743 0.000022081162 -575.205048048967 -0.000000285224 -575.205047945997 0.000000102970 -575.205048097892 -0.000000151895 -575.205048104154 -0.000000006262 -575.205048104248 -0.000000000095 -575.205048104268 -0.000000000020 -575.205048104294 -0.000000000026 -575.205048104 18 5.730172274740e+02 -2.876989339193e+03 9.537457448008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.50732574e+00 -1.06215216e+00 -8.88164609e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009079625 -0.049556320 0.000598553 -0.009729585 0.046723171 -0.000135296 0.000652375 0.003740762 0.000222840 -0.038859249 0.004937729 0.000168396 0.006753360 -0.006605437 -0.000657168 -0.009522637 0.001547087 -0.000707267 0.003516362 0.001429696 0.000099906 -0.008500815 0.001195236 0.000113160 0.004974810 0.014544005 0.000634422 0.057352168 -0.019398857 -0.000101776 -0.005363897 0.003413365 -0.000024646 0.003989059 -0.003589058 -0.000003190 -0.000197117 -0.001520099 0.004313204 -0.000029147 -0.001784878 -0.004379927 0.001728434 -0.000530161 -0.003853740 -0.004098419 0.001147736 -0.001693225 0.002884352 0.001299756 -0.001131761 -0.000971153 -0.003566973 0.002854621 -0.004096440 0.000574338 -0.000024528 -0.000869039 -0.003455990 -0.002859055 0.001261791 -0.000732817 0.004001993 0.002828698 0.001499175 0.001163438 -0.004077081 0.001449291 0.001534707 -0.003748748 0.007884395 -0.004130669 -0.003122420 0.007973560 0.004035413 -0.002475878 0.004146403 0.000005204 0.006804120 -0.000844665 -0.005401018 0.006848348 -0.000841929 0.005343388 0.004725843 -0.006504892 -0.005285530 -0.004334779 0.001933766 0.000033638 0.004756311 -0.006507397 0.005265913 0.057352168 0.011061342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.219279902592 -575.219303107691 -0.000023205098 -575.219302477451 0.000000630239 -575.219303287112 -0.000000809660 -575.219303301468 -0.000000014357 -575.219303306367 -0.000000004898 -575.219303306603 -0.000000000237 -575.219303306640 -0.000000000037 -575.219303306645 -0.000000000005 -575.219303307 9 5.724071249927e+02 -2.856529607061e+03 9.440833961535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.914906 -18.844553 -14.298452 -14.140810 -10.142485 -10.113982 -10.110836 -10.109224 -10.109186 -10.097614 -10.022564 -10.014170 -1.112750 -1.096112 -1.030958 -0.965232 -0.864996 -0.845524 -0.844971 -0.776313 -0.752278 -0.735884 -0.704360 -0.650012 -0.638124 -0.624548 -0.605496 -0.585656 -0.576088 -0.558401 -0.545320 -0.526681 -0.525032 -0.523806 -0.523713 -0.523221 -0.521730 -0.500297 -0.494506 -0.485919 -0.452218 -0.450872 -0.446071 -0.440245 -0.421657 -0.362194 -0.330009 -0.306476 -0.153622 -0.105319 -0.099009 -0.094884 -0.092762 -0.087554 -0.059698 -0.052706 -0.037544 -0.035472 -0.027125 -0.013781 -0.011864 -0.008638 -0.005157 -0.001720 0.014579 0.018312 0.025951 0.035070 0.049241 0.057918 0.060590 0.069138 0.074844 0.079184 0.080441 0.085997 0.104471 0.113365 0.116349 0.124960 0.126008 0.129941 0.136590 0.149643 0.150647 0.163856 0.167158 0.177355 0.190229 0.200181 0.204668 0.210865 0.220864 0.226970 0.236769 0.266808 0.290620 0.304942 0.323590 0.328449 0.332841 0.350353 0.395890 0.436409 0.472456 0.515505 0.530346 0.542695 0.571725 0.574805 0.637914 0.642672 0.707775 0.733409 0.739690 0.754260 0.760970 0.766499 0.772826 0.792611 0.828487 0.836819 0.869929 0.876085 0.884145 0.904260 0.918058 0.939817 0.949524 0.963615 0.985680 1.005525 1.005905 1.020199 1.038652 1.049279 1.062473 1.085809 1.127277 1.137152 1.150229 1.222053 1.294741 1.382191 1.568949 1.624621 22.259728 22.306796 22.383607 22.402167 22.404920 22.438844 22.456517 22.486302 31.269201 31.387121 41.405955 41.442867 29.116475 29.117542 22.050456 22.047040 15.959354 15.956668 15.955976 15.955913 15.956184 15.958401 15.957591 15.957342 2.373335 1.819609 2.712191 2.046194 1.557419 1.425040 1.428675 1.599106 1.515937 1.628072 1.529257 1.278333 1.193424 1.306350 1.695494 1.012914 1.461102 1.092005 1.152654 1.542586 1.191008 1.297844 1.163134 1.117474 1.356516 1.591636 1.197224 1.990120 1.451652 1.154112 1.300318 1.394659 1.958828 2.292102 2.454346 1.933952 1.757982 2.349074 2.064496 1.714452 1.724530 1.548466 1.398473 1.143550 1.225823 1.266778 1.096914 1.085250 1.453925 1.801172 1.175215 1.673525 1.317131 1.421649 1.308620 1.864358 1.650639 1.456617 1.580689 1.618603 1.028117 1.543709 1.297267 0.864921 1.461587 1.362337 1.533642 1.835642 1.565576 1.237619 1.100729 1.624525 1.868909 1.629811 1.633770 2.162196 1.407837 0.985602 1.275793 1.018816 1.956766 1.326550 1.735975 2.223936 1.348765 2.486560 2.420305 1.407697 1.743741 1.984046 2.910018 2.903756 2.426958 2.273861 2.359571 2.363105 2.376051 2.454824 2.742582 2.564657 2.861971 2.747918 2.798456 3.038584 3.094384 2.885764 2.909258 2.855041 2.927234 3.012326 2.770917 2.881107 2.721852 2.506312 2.661406 2.532983 2.754649 2.572512 2.611435 2.619371 2.616116 2.560500 2.679937 2.572785 2.704543 2.555270 2.899176 2.669701 2.722553 3.260794 4.062100 4.165996 5.168588 5.268211 57.393704 57.387817 57.402932 57.398096 57.397693 57.390852 57.384348 57.395292 80.069870 80.072623 105.846035 105.845002 5.724071249927D+02 PT1143.300S 2017-06-14T16:46:22.000+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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.285217 -0.272230 -0.087964 -0.148980 -0.399997 -0.568130 -0.537761 -0.562746 -0.257682 0.304436 -0.606488 -0.624971 0.288890 0.288104 0.280229 0.265745 0.281533 0.272161 0.268547 0.272450 0.278331 0.281123 0.265294 0.257175 0.254538 0.277571 0.239602 0.239736 0.239567 0.257351 0.239781 1.00000 -10.11398 -10.11084 -10.10922 -10.10919 -10.09761 -10.02256 -10.01417 -1.11275 -1.09611 -1.03096 -0.96523 -0.86500 -0.84552 -0.84497 -0.77631 -0.75228 -0.73588 -0.70436 -0.65001 -0.63812 -0.62455 -0.60550 -0.58566 -0.57609 -0.55840 -0.54532 -0.52668 -0.52503 -0.52381 -0.52371 -0.52322 -0.52173 -0.50030 -0.49451 -0.48592 -0.45222 -0.45087 -0.44607 -0.44025 -0.42166 -0.36219 -0.33001 -0.30648 -0.15362 -0.10532 -0.09901 -0.09488 -0.09276 -0.08755 -0.05970 -0.05271 -0.03754 -0.03547 -0.02712 -0.01378 -0.01186 -0.00864 -0.00516 -0.00172 0.01458 0.01831 0.02595 0.03507 0.04924 0.05792 0.06059 0.06914 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13240 0.85931 0.94730 0.90786 0.94440 1.15258 1.31478 0.19345 0.38736 0.48536 1.13252 0.85919 0.97283 0.86138 1.27315 1.02206 1.08772 0.43948 0.22622 0.41329 1.15948 0.83086 0.83163 0.76634 0.99647 0.99308 0.99334 0.20272 0.17100 0.16802 1.15913 0.83122 0.81822 0.67910 0.94819 0.95484 1.18851 0.07576 0.05897 0.42440 1.17439 0.81403 0.73833 0.65125 0.72061 0.90019 0.98898 0.00978 0.09782 0.26329 1.17430 0.81423 0.73861 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0.000003648 0.000007712 0.000003664 0.000000791 0.000002305 -0.000000997 -0.000002982 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.4,11.1/rA:31OO1N4NCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000084607 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H19N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 1 1 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.4,11.1/rA:31OO1N4NCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30599.inp" -scrdir="/scratch/" chk=000084607-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 000084607 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 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000180 0.000037 0.080080 0.030972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.013312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.8197716031 158 364 158 48 48 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 31 31 31 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.4,11.1/rA:31OO1N4NCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349583 0.000000 3.778959 5.169449 0.000000 2.332102 2.358258 6.101586 0.000000 2.338479 4.136419 1.547338 4.667225 0.000000 4.362841 5.333680 1.529941 6.557324 2.534092 0.000000 4.811076 6.529992 1.530807 7.125175 2.485572 2.489823 0.000000 4.371045 5.353915 1.529901 6.570201 2.534165 2.500054 2.489866 0.000000 1.468842 2.636170 2.594006 3.628903 1.535105 3.080920 3.895945 3.089139 0.000000 1.451145 1.258746 4.985692 1.363674 3.679292 5.364803 6.163448 5.379632 2.414554 0.000000 3.716339 2.862970 7.416105 1.478186 6.047548 7.759972 8.526707 7.776595 4.857686 2.443602 0.000000 2.746758 3.705637 6.363909 1.474633 4.826844 6.986523 7.113068 6.993337 4.214198 2.514762 2.514291 0.000000 2.564521 4.547863 2.145234 4.750507 1.103286 3.463263 2.659630 2.737642 2.173436 3.935390 6.165330 4.710635 0.000000 2.559610 4.539514 2.145050 4.742851 1.103286 2.743354 2.653164 3.462903 2.172497 3.927731 6.156354 4.705310 1.793039 0.000000 4.363867 5.507115 2.155825 6.471817 2.707567 1.100654 2.753086 3.452246 3.330936 5.398017 7.696596 6.778979 3.702514 2.456484 0.000000 5.433070 6.330885 2.153275 7.641907 3.478681 1.100828 2.666991 2.755489 4.113105 6.429384 8.831878 8.069215 4.275854 3.703703 1.802433 0.000000 4.156550 4.643848 2.164157 6.182126 2.828522 1.099059 3.448787 2.701244 2.787104 4.903843 7.249966 6.831187 3.813003 3.195465 1.800734 1.796872 0.000000 4.872123 6.739691 2.157119 7.116213 2.698071 3.446185 1.100433 2.717449 4.147101 6.259785 8.542948 6.973788 2.398850 2.988409 3.747268 3.683124 4.288802 0.000000 5.786810 7.326493 2.158130 8.116391 3.449208 2.713411 1.100555 2.709306 4.730673 7.083583 9.486390 8.177858 3.668669 3.665990 3.117619 2.421520 3.695702 1.801745 0.000000 4.871773 6.731113 2.157077 7.112960 2.702242 2.713092 1.100445 3.446165 4.145739 6.254943 8.536982 6.975381 3.004464 2.396534 2.514940 2.990033 3.740736 1.801349 1.801735 0.000000 4.387113 5.551573 2.155802 6.504357 2.712744 3.452572 2.747600 1.100677 3.352940 5.433694 7.736080 6.799962 2.454561 3.702588 4.282989 3.762995 3.700763 2.513115 3.103389 3.745486 0.000000 4.156942 4.659929 2.164136 6.186982 2.823185 2.706373 3.449224 1.099031 2.789350 4.911805 7.259140 6.829053 3.179067 3.812080 3.701256 3.081209 2.441043 3.741805 3.696063 4.288907 1.800770 0.000000 5.438663 6.343728 2.153302 7.651530 3.479312 2.750132 2.672238 1.100844 4.116723 6.439362 8.844229 8.075421 3.703468 4.275721 3.761549 2.546417 3.065163 3.004844 2.422132 3.684797 1.802344 1.796876 0.000000 2.115437 2.565494 2.916702 3.931495 2.218754 2.815554 4.294923 3.530742 1.105044 2.665266 5.001514 4.687684 3.118112 2.552050 2.950815 3.859660 2.262589 4.782451 5.012666 4.429449 4.067893 3.085704 4.414268 0.000000 2.115331 2.575998 2.920739 3.933944 2.218896 3.524634 4.301794 2.829717 1.105063 2.670296 5.006206 4.686004 2.550633 3.117428 4.049363 4.416460 3.078129 4.440390 5.018652 4.787191 2.982882 2.265818 3.869522 1.790911 0.000000 3.935196 2.389551 7.399127 2.114263 6.166317 7.617205 8.643927 7.637266 4.805587 2.499090 1.099413 3.438332 6.393934 6.384252 7.642058 8.651083 6.971432 8.740482 9.531290 8.731936 7.687467 6.985389 8.665342 4.804910 4.812294 0.000000 4.337476 3.619598 8.032056 2.128394 6.641866 8.261989 9.090423 8.545305 5.520455 3.171001 1.105283 2.793596 6.833620 6.584603 8.064936 9.347602 7.776832 9.163630 10.066317 8.979708 8.566101 8.062043 9.601341 5.538374 5.825646 1.797427 0.000000 4.337746 3.619369 8.035293 2.128392 6.644100 8.531303 9.097248 8.279966 5.519935 3.170970 1.105282 2.793484 6.596429 6.827695 8.531333 9.592489 8.051977 8.993526 10.072539 9.166346 8.106959 7.783113 9.363218 5.819948 5.540585 1.797409 1.797530 0.000000 3.509306 4.342894 7.035405 2.123792 5.509562 7.514514 7.727737 7.813401 4.943271 3.228879 2.787685 1.105862 5.503319 5.197687 7.162408 8.605447 7.376099 7.662920 8.796529 7.451202 7.699284 7.664513 8.872866 5.248430 5.544131 3.774115 2.611236 3.168745 0.000000 2.250435 3.894054 5.531125 2.123039 3.984224 6.253056 6.144899 6.255704 3.667438 2.635546 3.446463 1.097099 3.798697 3.795658 6.024842 7.311734 6.241171 5.970842 7.227472 5.975766 6.037508 6.234976 7.315129 4.262083 4.258128 4.233424 3.783457 3.783436 1.794130 0.000000 3.509407 4.342504 7.038776 2.123791 5.511960 7.808653 7.735446 7.522652 4.942404 3.228673 2.787799 1.105870 5.206306 5.501447 7.682313 8.869905 7.664657 7.458868 8.803317 7.674307 7.185888 7.370919 8.614901 5.543792 5.244212 3.774115 3.169115 2.611233 1.793334 1.794110 0.000000 C8H19N2O2(1+) 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,6,7,8,5,9,10,4,3,2,1/E:(1,2)(3,4,5)/CRV:8.3,10.4,11.1/rA:31OO1N4NCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1832328 0.3403656 0.3170470 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= 6105 NPrTT= 30199 LenC2= 5586 LenP2D= 18529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -574.950738837894 -574.806273788782 0.144465049112 -575.093197794316 -0.286924005535 -575.109027854013 -0.015830059697 -575.197858244857 -0.088830390844 -575.217607186981 -0.019748942124 -575.219055206042 -0.001448019061 -575.219113056109 -0.000057850068 -575.219117641602 -0.000004585493 -575.219304275385 -0.000186633783 -575.219303264884 0.000001010501 -575.219304797794 -0.000001532910 -575.219304854489 -0.000000056695 -575.219304880380 -0.000000025890 -575.219304881670 -0.000000001290 -575.219304881742 -0.000000000073 -575.219304881756 -0.000000000013 -575.219304882 17 5.724071253260e+02 -2.856529619819e+03 9.440834180083e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914446. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.50D-15 1.04D-09 XBig12= 1.20D+02 5.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.50D-15 1.04D-09 XBig12= 6.73D+01 3.17D+00. 93 vectors produced by pass 2 Test12= 5.50D-15 1.04D-09 XBig12= 9.24D-02 3.41D-02. 93 vectors produced by pass 3 Test12= 5.50D-15 1.04D-09 XBig12= 2.16D-05 5.40D-04. 39 vectors produced by pass 4 Test12= 5.50D-15 1.04D-09 XBig12= 2.86D-09 1.37D-05. 3 vectors produced by pass 5 Test12= 5.50D-15 1.04D-09 XBig12= 4.04D-13 7.50D-08. 1 vectors produced by pass 6 Test12= 5.50D-15 1.04D-09 XBig12= 9.76D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 415 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.305 -5.167 100.502 0.047 0.004 82.302 185.435 -14.810 182.599 0.094 0.014 129.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1213.900S 2017-06-14T16:51:33.000+02:00 -18.91491 -18.84455 -14.29845 -14.14081 -10.14248 -10.11398 -10.11083 -10.10922 -10.10919 -10.09761 -10.02256 -10.01417 -1.11275 -1.09611 -1.03096 -0.96523 -0.86499 -0.84553 -0.84497 -0.77631 -0.75228 -0.73588 -0.70436 -0.65001 -0.63812 -0.62455 -0.60550 -0.58565 -0.57609 -0.55840 -0.54532 -0.52668 -0.52503 -0.52381 -0.52371 -0.52322 -0.52173 -0.50030 -0.49451 -0.48592 -0.45222 -0.45087 -0.44607 -0.44025 -0.42166 -0.36219 -0.33001 -0.30648 -0.15362 -0.10532 -0.09901 -0.09489 -0.09276 -0.08755 -0.05970 -0.05271 -0.03754 -0.03547 -0.02713 -0.01377 -0.01186 -0.00864 -0.00516 -0.00172 0.01458 0.01831 0.02595 0.03507 0.04924 0.05792 0.06059 0.06914 0.07484 0.07918 0.08044 0.08600 0.10447 0.11336 0.11635 0.12496 0.12601 0.12994 0.13659 0.14964 0.15065 0.16386 0.16716 0.17735 0.19023 0.20018 0.20468 0.21086 0.22086 0.22697 0.23677 0.26682 0.29062 0.30494 0.32359 0.32844 0.33284 0.35033 0.39589 0.43640 0.47246 0.51551 0.53035 0.54270 0.57173 0.57481 0.63791 0.64267 0.70777 0.73340 0.73969 0.75426 0.76098 0.76650 0.77283 0.79261 0.82849 0.83682 0.86993 0.87608 0.88415 0.90426 0.91806 0.93982 0.94952 0.96362 0.98568 1.00552 1.00590 1.02020 1.03865 1.04928 1.06248 1.08580 1.12728 1.13716 1.15023 1.22206 1.29475 1.38219 1.56895 1.62461 22.25973 22.30680 22.38361 22.40217 22.40492 22.43884 22.45652 22.48630 31.26920 31.38712 41.40595 41.44287 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 O O N N C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.324798 -0.287839 -0.112990 -0.138326 -0.358574 -0.550545 -0.534924 -0.549562 -0.268219 0.343860 -0.603444 -0.615064 0.278041 0.277905 0.272615 0.263631 0.277274 0.270561 0.265975 0.270625 0.272144 0.277063 0.263705 0.250527 0.249773 0.278992 0.242063 0.242104 0.243430 0.260503 0.243492 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.324798 -0.287839 -0.112990 -0.138326 0.197372 0.262975 0.272237 0.263351 0.232081 0.343860 0.159715 0.132361 1.00000 4.10527580e+00 1.11177243e+00 -2.74454629e-03 1.39304807e+02 -5.16681518e+00 1.00502055e+02 4.73722057e-02 4.07526630e-03 8.23022511e+01 -19.0699 -1.3036 0.0001 0.0006 0.0008 6.8112 10.4774 27.4111 63.8948 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 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 -11.7366 27.2012 63.2496 78.8178 84.0881 109.7370 112.0880 142.5046 190.0454 193.2985 228.8056 250.9580 255.3745 262.8414 314.6447 343.8238 366.6453 384.7732 432.1412 448.8445 473.5516 555.4614 589.8603 677.5700 721.1900 782.0386 801.7483 887.3418 921.4632 928.8021 948.2902 1023.0351 1045.1240 1055.5607 1057.3414 1073.9016 1096.5645 1118.6433 1123.4215 1137.3624 1148.3930 1190.2062 1216.6344 1235.5553 1251.5310 1253.2780 1303.0693 1328.4342 1368.0367 1395.8073 1423.7855 1424.9186 1428.4489 1441.5654 1447.3383 1453.2009 1460.2077 1463.5963 1472.8203 1473.4234 1474.2342 1485.0976 1485.5096 1486.6675 1491.3931 1498.0938 1500.5036 1694.0840 2984.3891 2989.7412 3007.4506 3025.8141 3028.4101 3031.4442 3035.5263 3059.3721 3065.7498 3070.3447 3112.5097 3135.3672 3142.3619 3143.2282 3147.5755 3149.1346 3152.5716 3153.9980 3157.6590 2.8466 3.0652 1.6117 3.8405 1.0798 1.2765 2.4210 3.2338 3.5577 1.3240 2.4608 1.2357 1.1379 2.6395 3.4697 2.2157 3.0185 2.6752 2.2738 3.0159 2.8825 4.0273 5.5575 11.4615 4.9913 5.9187 1.1662 3.3291 2.6969 3.9119 3.0114 5.7207 1.1969 1.2832 1.4071 2.0667 1.2196 1.7606 2.0790 1.4301 1.3713 1.2990 1.8027 5.6369 1.3100 1.9370 1.3148 1.3436 2.2923 1.5327 1.1556 1.1434 1.1575 1.1929 1.0948 1.0459 1.0987 1.0405 1.0777 1.0507 1.0406 1.0427 1.0605 1.0520 1.0670 1.1561 1.0685 8.6068 1.0374 1.0362 1.0568 1.0323 1.0323 1.0368 1.0548 1.1021 1.1075 1.1026 1.1085 1.0991 1.1056 1.1060 1.1051 1.1054 1.0964 1.1057 1.1050 0.0002 0.0013 0.0038 0.0141 0.0045 0.0091 0.0179 0.0387 0.0757 0.0291 0.0759 0.0459 0.0437 0.1074 0.2024 0.1543 0.2391 0.2334 0.2502 0.3580 0.3808 0.7321 1.1393 3.1003 1.5295 2.1327 0.4417 1.5444 1.3492 1.9883 1.5955 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