Gaussian 09 GINC-KIMIK2025 CBGUSER 000254644 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.19529999999992 0 1 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3088.inp" -scrdir="/scratch/" chk=000254644.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254644 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 4 16 17 32 33 4 6 7 5 8 12 10 20 11 21 10 22 11 13 14 23 24 15 25 18 26 19 27 16 28 29 18 19 30 31 1.3925 1.3287 1.4164 1.0094 1.0095 1.4474 1.3804 1.4679 1.4239 1.4281 1.4315 1.4232 1.0903 1.3427 1.0969 1.372 1.0885 1.4677 1.4066 1.4075 1.0898 1.0933 1.371 1.0899 1.3921 1.0918 1.3915 1.0901 1.434 1.0868 1.0974 1.4113 1.4122 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 17 17 32 4 4 6 1 1 3 4 4 8 3 3 10 3 3 11 5 5 10 11 11 13 6 6 8 7 7 9 5 5 15 9 9 18 9 9 19 12 12 16 1 1 15 2 2 18 13 13 17 14 14 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 32 33 33 6 7 7 3 5 5 8 12 12 10 20 20 11 21 21 10 22 22 13 14 14 8 23 23 9 24 24 15 25 25 18 26 26 19 27 27 16 28 28 15 29 29 18 19 19 17 30 30 17 31 31 118.679 116.3155 116.288 112.0642 118.5901 119.3102 122.0963 119.0196 121.3014 119.6789 119.5557 118.1966 122.2477 121.4399 120.2914 118.2676 123.8682 114.6666 121.453 119.9601 118.8696 121.1702 121.5245 119.5263 118.9462 120.7674 118.4436 120.789 123.7579 121.3735 114.8683 119.7575 118.8937 121.3488 120.9279 119.5886 119.4822 120.9615 119.6914 119.3453 118.7113 121.9601 119.3286 123.3522 116.9361 119.7117 119.9965 119.9428 119.9392 119.6341 119.9663 120.3927 119.5847 120.0616 120.3465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 16 16 4 4 32 32 33 33 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 4 4 12 12 4 4 8 8 3 3 20 20 3 3 21 21 5 5 22 22 13 13 14 14 11 11 14 14 11 11 13 13 5 5 25 25 9 9 26 26 9 9 27 27 12 12 28 28 2 2 19 19 2 2 18 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 4 4 16 16 17 17 17 17 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 19 19 19 19 3 5 15 29 18 19 18 19 1 5 1 5 10 20 10 20 11 21 11 21 8 12 8 12 10 22 10 22 15 25 15 25 8 23 8 23 9 24 9 24 6 23 6 23 7 24 7 24 18 26 18 26 19 27 19 27 16 28 16 28 17 30 17 30 17 31 17 31 1 29 1 29 13 30 13 30 14 31 14 31 179.4604 -0.413 0.0179 179.9967 159.5093 -24.5004 24.1345 -159.8753 179.0489 -1.0757 -0.2998 179.5756 0.7333 -178.8784 -179.9371 0.4512 -147.534 31.2126 33.1411 -148.1123 -179.405 0.4984 0.7225 -179.3741 -0.0102 179.8865 -179.9096 -0.0129 -0.189 179.8037 179.7117 -0.2956 -0.0232 179.9339 179.5962 -0.4467 179.4122 -0.3929 0.7475 -179.0576 -0.3502 179.6937 179.7556 -0.2005 -33.0119 146.8047 147.6203 -32.5631 179.9954 -0.4314 -0.6333 178.9399 -179.6801 -0.1747 0.9357 -179.5588 -0.1822 179.8878 179.8253 -0.1047 0.2448 179.2941 -179.3289 -0.2795 -0.8412 -179.8688 179.6517 0.6241 0.2828 -179.6955 -179.7853 0.2364 175.8495 -3.1958 -0.141 -179.1862 -175.5561 3.4687 0.4365 179.4613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8625 LenP2D= 28101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.82D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00489 0.01359 0.01480 0.01620 0.01684 0.01730 0.01733 0.01805 0.01827 0.01866 0.01898 0.01929 0.01986 0.01992 0.02014 0.02048 0.02070 0.02078 0.02092 0.02107 0.02111 0.02122 0.02128 0.02183 0.02217 0.02270 0.02365 0.02717 0.02948 0.15268 0.15985 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16005 0.16017 0.16036 0.16244 0.16351 0.21980 0.22053 0.22114 0.22167 0.22353 0.23121 0.23314 0.23554 0.23876 0.24922 0.24985 0.25055 0.25245 0.25940 0.33733 0.33977 0.34184 0.34507 0.34689 0.34805 0.34825 0.34871 0.34924 0.35037 0.35203 0.35254 0.35687 0.36181 0.36697 0.37797 0.39469 0.39642 0.40546 0.40944 0.41291 0.41681 0.43528 0.44303 0.44778 0.45181 0.45594 0.46070 0.46482 0.46908 0.48243 0.49752 0.53149 0.57937 0.60563 RFO step: Lambda=-3.61488939D-08. 1 2 0.00083782 0.00000040 0.00000087 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.62575 2.54318 2.63494 1.91954 1.91958 2.75184 2.67154 2.76818 2.74223 2.70204 2.71019 2.68660 2.06988 2.59737 2.07029 2.64409 2.07203 2.76796 2.69987 2.69591 2.07089 2.08019 2.63630 2.07218 2.64872 2.06984 2.65399 2.07429 2.70528 2.06833 2.07309 2.70028 2.69345 2.07374 2.07311 2.06901 2.10985 2.10911 2.06422 2.04994 2.06978 2.16346 2.06666 2.12110 2.09543 2.09186 2.05604 2.13528 2.13229 2.08445 2.06644 2.20389 1.98020 2.09910 2.08723 2.08496 2.11100 2.15782 2.08465 2.04072 2.10962 2.08011 2.09345 2.21156 2.07533 1.99629 2.09131 2.07947 2.11240 2.12279 2.08834 2.07206 2.13165 2.07432 2.07721 2.06864 2.12280 2.09174 2.16027 2.02770 2.09522 2.10608 2.11238 2.06472 2.10758 2.09193 2.08368 2.09891 2.09563 2.08865 3.14151 -0.00013 -0.00033 -3.14115 3.14077 -0.00056 -0.00394 3.13792 3.14142 -0.00012 -0.00034 3.14131 0.00016 -3.14115 -3.14126 0.00061 -3.14091 0.00001 0.00051 3.14143 -3.14144 0.00022 0.00010 -3.14142 -0.00011 3.14129 3.14141 -0.00037 0.00014 -3.14146 -3.14139 0.00020 -0.00018 -3.14151 3.14113 -0.00020 3.14141 -0.00028 0.00052 -3.14117 0.00015 3.14148 -3.14125 0.00007 0.00278 -3.13872 -3.13909 0.00260 3.14131 -0.00013 -0.00002 -3.14146 -3.14144 -0.00001 -0.00010 3.14133 -0.00056 3.14117 3.14103 -0.00042 0.00013 -3.14146 3.14157 -0.00002 0.00011 3.14159 -3.14132 0.00016 0.00069 3.14147 -3.14104 -0.00025 -3.14145 0.00013 -0.00012 3.14147 3.14134 -0.00014 0.00000 -3.14148 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00007 -0.00004 0.00005 -0.00003 -0.00002 -0.00005 -0.00001 0.00005 0.00000 0.00004 0.00000 -0.00008 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 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-0.00014 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00006 0.00002 -0.00003 -0.00001 -0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00003 -0.00005 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00005 0.00007 0.00000 -0.00006 0.00005 0.00007 -0.00001 -0.00006 0.00001 0.00006 -0.00007 0.00001 0.00004 -0.00005 0.00002 0.00006 -0.00009 -0.00004 -0.00001 0.00005 0.00004 0.00002 -0.00006 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00006 0.00004 -0.00007 -0.00005 0.00012 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00012 0.00012 0.00016 -0.00029 0.00001 0.00001 0.00027 0.00027 0.00044 0.00020 0.00007 -0.00017 -0.00034 -0.00046 0.00005 -0.00008 -0.00041 -0.00016 -0.00080 -0.00055 -0.00016 -0.00024 0.00008 0.00000 -0.00024 -0.00005 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-0.00006 0.00007 0.00004 0.00004 -0.00007 0.00003 -0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00008 0.00005 -0.00005 -0.00008 0.00013 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00019 -0.00001 0.00035 -0.00042 -0.00022 -0.00030 0.00064 0.00056 0.00027 0.00008 0.00006 -0.00012 -0.00018 -0.00023 0.00004 -0.00001 -0.00042 -0.00022 -0.00064 -0.00044 -0.00011 -0.00020 0.00007 -0.00001 -0.00014 -0.00001 -0.00006 0.00007 0.00007 0.00017 -0.00001 0.00009 0.00012 0.00008 0.00017 0.00013 -0.00003 -0.00016 -0.00025 -0.00038 0.00005 0.00009 -0.00008 -0.00004 -0.00073 -0.00061 -0.00078 -0.00065 -0.00014 -0.00023 -0.00010 -0.00019 0.00014 0.00017 0.00010 0.00013 0.00024 0.00018 0.00013 0.00007 -0.00002 -0.00013 0.00007 -0.00004 0.00002 0.00008 -0.00001 0.00006 -0.00047 0.00032 -0.00041 0.00038 0.00006 0.00017 0.00014 0.00025 -0.00006 -0.00012 -0.00013 -0.00020 2.62571 2.54325 2.63490 1.91953 1.91956 2.75186 2.67159 2.76808 2.74230 2.70198 2.71016 2.68650 2.06987 2.59738 2.07031 2.64411 2.07201 2.76784 2.69989 2.69593 2.07089 2.08018 2.63629 2.07217 2.64866 2.06984 2.65394 2.07429 2.70520 2.06832 2.07309 2.70029 2.69344 2.07373 2.07310 2.06904 2.10986 2.10914 2.06419 2.04992 2.06982 2.16345 2.06666 2.12109 2.09543 2.09184 2.05600 2.13535 2.13230 2.08436 2.06652 2.20396 1.98021 2.09902 2.08724 2.08503 2.11092 2.15784 2.08469 2.04066 2.10965 2.08020 2.09334 2.21156 2.07527 1.99636 2.09135 2.07951 2.11233 2.12282 2.08830 2.07206 2.13169 2.07430 2.07720 2.06867 2.12272 2.09179 2.16022 2.02762 2.09535 2.10608 2.11240 2.06470 2.10759 2.09193 2.08366 2.09891 2.09561 2.08866 3.14132 -0.00014 0.00002 -3.14156 3.14055 -0.00086 -0.00330 3.13848 -3.14150 -0.00004 -0.00028 3.14119 -0.00002 -3.14138 -3.14122 0.00060 -3.14134 -0.00021 -0.00014 3.14099 -3.14155 0.00003 0.00018 -3.14143 -0.00026 3.14128 3.14135 -0.00030 0.00021 -3.14128 -3.14140 0.00029 -0.00006 -3.14143 3.14130 -0.00007 3.14138 -0.00044 0.00028 -3.14154 0.00020 3.14157 -3.14133 0.00003 0.00204 -3.13933 -3.13987 0.00194 3.14116 -0.00037 -0.00012 3.14153 -3.14129 0.00016 0.00000 3.14146 -0.00032 3.14134 3.14117 -0.00035 0.00011 -3.14159 -3.14154 -0.00005 0.00013 -3.14151 -3.14133 0.00022 0.00022 -3.14139 -3.14145 0.00013 -3.14140 0.00030 0.00002 -3.14147 3.14128 -0.00027 -0.00013 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.004481 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.021314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 4 16 17 32 33 4 6 7 5 8 12 10 20 11 21 10 22 11 13 14 23 24 15 25 18 26 19 27 16 28 29 18 19 30 31 1.3895 1.3458 1.3943 1.0158 1.0158 1.4562 1.4137 1.4649 1.4511 1.4299 1.4342 1.4217 1.0953 1.3745 1.0955 1.3992 1.0965 1.4647 1.4287 1.4266 1.0959 1.1008 1.3951 1.0966 1.4016 1.0953 1.4044 1.0977 1.4316 1.0945 1.097 1.4289 1.4253 1.0974 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 17 17 32 4 4 6 1 1 3 4 4 8 3 3 10 3 3 11 5 5 10 11 11 13 6 6 8 7 7 9 5 5 15 9 9 18 9 9 19 12 12 16 1 1 15 2 2 18 13 13 17 14 14 17 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 16 32 33 33 6 7 7 3 5 5 8 12 12 10 20 20 11 21 21 10 22 22 13 14 14 8 23 23 9 24 24 15 25 25 18 26 26 19 27 27 16 28 28 15 29 29 18 19 19 17 30 30 17 31 31 118.5456 120.8856 120.8433 118.2709 117.4528 118.5899 123.9573 118.4106 121.53 120.0594 119.8547 117.8026 122.3427 122.1715 119.4303 118.3982 126.2734 113.4568 120.2698 119.5892 119.4591 120.9517 123.6338 119.4415 116.9248 120.8725 119.1815 119.946 126.7132 118.9078 114.379 119.8234 119.145 121.0316 121.6268 119.653 118.7202 122.1347 118.8498 119.0155 118.5244 121.6275 119.8481 123.7741 116.1786 120.0473 120.6697 121.0304 118.2999 120.7553 119.8586 119.3861 120.2585 120.0706 119.6709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 16 16 4 4 32 32 33 33 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 4 4 12 12 4 4 8 8 3 3 20 20 3 3 21 21 5 5 22 22 13 13 14 14 11 11 14 14 11 11 13 13 5 5 25 25 9 9 26 26 9 9 27 27 12 12 28 28 2 2 19 19 2 2 18 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 4 4 16 16 17 17 17 17 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 19 19 19 3 5 15 29 18 19 18 19 1 5 1 5 10 20 10 20 11 21 11 21 8 12 8 12 10 22 10 22 15 25 15 25 8 23 8 23 9 24 9 24 6 23 6 23 7 24 7 24 18 26 18 26 19 27 19 27 16 28 16 28 17 30 17 30 17 31 17 31 1 29 1 29 13 30 13 30 14 31 14 179.9955 -0.0075 -0.0189 -179.9744 179.9529 -0.032 -0.2255 179.7895 -180.0102 -0.0072 -0.0192 179.9838 0.0093 -179.9745 -179.9811 0.0351 -179.9612 0.0005 0.0291 179.9908 -179.991 0.0127 0.0059 -179.9904 -0.0065 179.9828 179.9896 -0.021 0.0081 -179.9922 -179.9881 0.0116 -0.0103 -179.9952 179.9737 -0.0113 179.9894 -0.0162 0.0301 -179.9755 0.0086 179.9934 -179.9806 0.0042 0.1591 -179.8355 -179.8565 0.1489 179.9836 -0.0077 -0.0012 180.0075 -179.991 -0.0005 -0.0056 179.9849 -0.0323 179.9755 179.9679 -0.0242 0.0073 -179.9923 -180.0013 -0.0009 0.0062 -180.0003 -179.9843 0.0092 0.0394 -180.0068 -179.9683 -0.0145 -179.992 0.0076 -0.0067 -180.007 179.9853 -0.0082 0.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.631008 0.000000 2.447310 8.003115 0.000000 1.392453 8.934764 1.447405 0.000000 2.454905 10.316324 2.482608 1.423887 0.000000 3.694723 8.676624 1.380419 2.431627 2.813218 0.000000 2.842199 6.556180 1.467934 2.515959 3.818191 2.492746 0.000000 3.747936 10.826323 2.845062 2.464322 1.428071 2.430112 4.312928 0.000000 5.019760 4.227613 3.848039 4.947142 6.248105 4.467117 2.479316 6.627315 0.000000 4.208364 10.094584 2.445518 2.816023 2.424567 1.423201 3.803530 1.371953 5.877379 0.000000 4.081090 5.694873 2.480800 3.710021 4.914250 3.021202 1.342673 5.188300 1.467696 4.420318 0.000000 2.824613 11.295019 3.778984 2.450026 1.431452 4.244095 4.965635 2.503986 7.377047 3.746161 6.131387 0.000000 4.939922 3.716621 4.464832 5.253132 6.649087 5.381946 3.022787 7.287603 1.406630 6.751766 2.508316 7.584042 0.000000 6.368602 3.715751 4.922112 6.161829 7.385929 5.248761 3.675343 7.577131 1.407463 6.646313 2.484182 8.600037 2.424033 0.000000 2.432458 11.038978 4.232806 2.785436 2.424171 5.043113 5.112325 3.742912 7.402608 4.848544 6.336391 1.370951 7.351194 8.725392 0.000000 1.328708 9.722565 3.657424 2.340980 2.770350 4.772329 4.170740 4.197280 6.290122 4.992613 5.395825 2.413437 6.078452 7.659426 1.433989 0.000000 7.345087 1.416396 6.597664 7.567219 8.935166 7.261449 5.158592 9.415338 2.812963 8.678918 4.280509 9.952804 2.423358 2.423007 9.766070 8.490506 0.000000 6.212658 2.448827 5.844891 6.618987 8.024339 6.724724 4.390713 8.675136 2.435032 8.112040 3.785308 8.920326 1.392098 2.803589 8.605935 7.279086 1.411315 0.000000 7.407972 2.448903 6.203253 7.366080 8.649006 6.616820 4.865866 8.920980 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-1464.1577 -1611.7089 -273.0019 -101.4693 -28.8276 40.2677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.796295 0.000000 2.444717 8.120904 0.000000 1.389488 9.088042 1.456213 0.000000 2.478969 10.495941 2.518583 1.451125 0.000000 3.715043 8.805104 1.413718 2.453023 2.834827 0.000000 2.819033 6.679455 1.464859 2.511563 3.844560 2.541243 0.000000 3.771925 10.995421 2.892397 2.493200 1.429859 2.453645 4.356738 0.000000 5.124512 4.275907 3.906543 5.045833 6.373794 4.532726 2.538051 6.743730 0.000000 4.232819 10.226646 2.481959 2.843430 2.444991 1.421688 3.844809 1.399190 5.953418 0.000000 4.187774 5.739893 2.533257 3.814003 5.045898 3.068393 1.374469 5.306941 1.464741 4.488758 0.000000 2.847931 11.484976 3.809880 2.470632 1.434169 4.268238 4.981607 2.509078 7.512443 3.773284 6.275357 0.000000 5.075808 3.733686 4.543645 5.378966 6.806788 5.474377 3.079002 7.434110 1.428711 6.858308 2.550469 7.753719 0.000000 6.502503 3.732380 5.026636 6.294537 7.542256 5.358898 3.797537 7.727778 1.426613 6.759560 2.496985 8.762690 2.433585 0.000000 2.450027 11.231138 4.261907 2.805778 2.448090 5.080451 5.117500 3.770601 7.540792 4.892466 6.485121 1.395072 7.520681 8.889777 0.000000 1.345795 9.913307 3.673483 2.351382 2.791980 4.804328 4.164541 4.220712 6.420842 5.026885 5.531639 2.429615 6.241513 7.815933 1.431571 0.000000 7.531527 1.394348 6.738846 7.743830 9.137446 7.411293 5.306568 9.607108 2.881574 8.832738 4.345576 10.164277 2.460658 2.453838 9.978879 8.700582 0.000000 6.369436 2.453296 5.943558 6.761595 8.196681 6.835297 4.478700 8.834872 2.471036 8.232496 3.830569 9.105437 1.401641 2.810805 8.792730 7.463235 1.428928 0.000000 7.567205 2.454523 6.327712 7.519627 8.825164 6.747250 5.008565 9.089213 2.477722 8.154230 3.801122 9.988204 2.821863 1.404431 10.000321 8.834531 1.425313 2.450401 0.000000 4.609880 8.355753 2.172578 3.453548 3.929673 1.095331 2.782432 3.429816 4.171568 2.168448 2.780424 5.363366 5.325177 4.738319 6.153517 5.785989 6.978228 6.604438 6.142703 0.000000 2.336681 6.537478 2.150272 2.612175 4.060368 3.461429 1.095550 4.877559 2.811603 4.632111 2.146499 4.949105 2.804784 4.217746 4.781150 3.610750 5.232857 4.164639 5.233069 3.847852 0.000000 4.661479 12.087333 3.988866 3.484615 2.188341 3.452301 5.453155 1.096470 7.829824 2.176711 6.385983 2.748401 8.530193 8.783612 4.134716 4.881240 10.697816 9.931098 10.155105 4.336698 5.952345 0.000000 5.328401 10.815395 3.460435 3.939126 3.441446 2.177477 4.716891 2.165523 6.585968 1.095869 5.142961 4.669194 7.622003 7.215164 5.878240 6.102881 9.430936 8.960990 8.619493 2.476955 5.594954 2.510178 0.000000 4.878246 6.249253 2.781762 4.216458 5.237059 2.768203 2.136275 5.196310 2.165243 4.143939 1.100789 6.582274 3.485996 2.631289 7.002596 6.215354 4.880387 4.636276 4.034824 2.115476 3.113394 6.219114 4.590704 0.000000 3.944466 12.537171 4.700533 3.466966 2.188854 4.918750 5.966988 2.744601 8.505021 4.134793 7.215894 1.096550 8.811627 9.712499 2.173907 3.437913 11.204047 10.173862 10.972335 5.993501 6.010764 2.527198 4.850377 7.423659 0.000000 4.235718 4.605172 4.191041 4.760882 6.211708 5.331657 2.796573 7.014087 2.188461 6.635450 2.794754 7.016510 1.095310 3.433963 6.644492 5.309236 3.443582 2.154010 3.917050 5.405060 2.157801 8.097089 7.509110 3.869425 8.098662 0.000000 6.878927 4.613026 5.068679 6.450445 7.566190 5.102959 4.069021 7.545957 2.179744 6.437113 2.694601 8.876500 3.431199 1.097667 9.170439 8.220468 3.442381 3.908460 2.161664 4.304303 4.722552 8.553414 6.737811 2.356434 9.755036 4.347651 0.000000 3.420428 12.105470 5.354738 3.898985 3.454042 6.159379 6.166800 4.680984 8.544203 5.889277 7.539441 2.178441 8.430373 9.913695 1.094513 2.192494 10.890432 9.654762 10.985760 7.238015 5.752813 4.870633 6.830808 8.086565 2.534324 7.500885 10.230844 0.000000 2.077817 9.868992 4.522108 3.328842 3.888828 5.756510 4.736888 5.317109 6.740318 6.086930 6.053399 3.426229 6.326711 8.163792 2.196727 1.097034 8.745852 7.422895 9.053403 6.683005 3.972437 5.967546 7.171027 6.859274 4.353146 5.302569 8.691337 2.525614 0.000000 6.644501 2.689653 6.596171 7.235205 8.686029 7.616189 5.150159 9.458024 3.460632 8.980179 4.715970 9.462155 2.168036 3.908178 8.993040 7.605051 2.187453 1.097376 3.446046 7.492979 4.629662 10.547283 9.776168 5.608700 10.550627 2.474330 5.005836 9.770516 7.404864 0.000000 8.588873 2.697983 7.198968 8.457169 9.714788 7.470063 5.951043 9.872036 3.466223 8.846864 4.669258 10.927229 3.918891 2.172542 11.006392 9.874554 2.187022 3.448232 1.097042 6.753226 6.264708 10.914602 9.208347 4.705127 11.883858 5.014092 2.486565 12.009184 10.126238 4.358025 0.000000 9.634645 1.015778 8.780455 9.833523 11.213572 9.346132 7.371656 11.619795 4.878703 10.763934 6.317100 12.263586 4.560109 4.068277 12.080720 10.791630 2.104782 3.377497 2.673468 8.798578 7.337278 12.702395 11.274775 6.684118 13.297747 5.503204 4.775772 12.983293 10.796455 3.702658 2.484756 0.000000 8.992943 1.015797 8.583030 9.429399 10.864461 9.387280 7.120723 11.474944 4.872518 10.801903 6.325731 11.760071 4.061557 4.554136 11.388547 10.023669 2.104370 2.668002 3.377052 9.029318 6.828955 12.571287 11.458370 6.952274 12.833640 4.757450 5.506281 12.203109 9.867632 2.470763 3.710590 1.743868 0.000000 0.9997976 0.1476066 0.1286180 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= 213 214 214 214 214 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 10153 NPrTT= 52444 LenC2= 8545 LenP2D= 27816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.410108270946 -764.506052044979 -0.095943774033 -764.653517436279 -0.147465391300 -764.657778520775 -0.004261084496 -764.669738934213 -0.011960413438 -764.670481754277 -0.000742820064 -764.670509900906 -0.000028146630 -764.670520159849 -0.000010258942 -764.670466301473 0.000053858376 -764.670466064290 0.000000237183 -764.670466501193 -0.000000436903 -764.670466555178 -0.000000053985 -764.670466570072 -0.000000014894 -764.670466570570 -0.000000000498 -764.670466570600 -0.000000000029 -764.670466570610 -0.000000000011 -764.670466571 16 7.614388820980e+02 -4.186519241018e+03 1.455833873220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66209773e-01 2.02938516e-01 3.44826489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014404588 0.008762647 -0.001727327 0.010114984 0.004178282 0.004738993 -0.007245748 -0.019451749 0.006501571 -0.009408767 -0.004871688 0.004887314 0.011686501 0.003971176 -0.001640034 0.007859039 0.017591326 -0.007964822 0.022178274 -0.009275849 0.010607620 0.013547998 -0.011724765 0.002301265 0.012606019 0.005486080 -0.003764606 -0.012893128 0.013435415 -0.004144332 -0.021295096 0.005899502 -0.005147364 0.004329926 0.015568926 -0.005221097 0.004117017 -0.007196941 0.005213650 -0.000538672 0.004617762 -0.004183063 -0.006444183 -0.016830991 0.005480543 0.009090619 -0.008171671 0.001781110 -0.019451845 -0.005077281 -0.001477934 -0.000477001 -0.000977752 0.000727726 -0.002536607 -0.000044358 0.000006590 -0.003235228 0.001598627 0.000868096 -0.001944245 -0.001388022 -0.002802546 0.005344537 0.001603977 -0.000779844 0.001989880 0.003640903 -0.000948015 0.003773962 0.003985192 -0.001675916 0.004331759 0.000987325 -0.000581889 0.001941033 -0.001585904 -0.000579512 0.001781771 0.004038118 -0.001214572 0.003742543 -0.003755796 0.000896745 -0.000462974 0.000184086 0.000172838 -0.002777466 -0.006293218 0.001438868 -0.005932860 0.004029454 -0.000903671 -0.007912220 0.009293660 -0.003420760 -0.001475234 -0.012226471 0.002554374 0.022178274 0.007574507 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.684150316873 -764.684198867515 -0.000048550642 -764.684202302712 -0.000003435197 -764.684202305253 -0.000000002541 -764.684202502029 -0.000000196776 -764.684202628943 -0.000000126914 -764.684202644815 -0.000000015872 -764.684202645226 -0.000000000411 -764.684202645332 -0.000000000106 -764.684202645298 0.000000000034 -764.684202645 10 7.607146795393e+02 -4.159642727262e+03 1.442873882870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81401 0.75713 0.54112 0.93887 0.91010 0.75463 0.16605 0.05180 0.21747 1.17439 0.81400 0.75201 0.56511 0.93113 0.91014 0.76683 0.11651 0.13336 0.22401 1.17441 0.81401 0.75266 0.55564 0.92091 0.91413 0.76895 0.08140 0.17912 0.24605 1.17439 0.81415 0.75511 0.51394 0.92095 0.91712 0.77700 0.03451 0.04955 0.22862 1.17442 0.81416 0.76877 0.50072 0.89616 0.91799 0.76763 0.15564 0.17175 0.21995 1.17445 0.81410 0.76936 0.31838 0.83507 0.92576 0.79096 -0.07509 -0.18267 0.14201 1.17432 0.81411 0.74346 0.54540 0.91125 0.90351 0.81764 0.10680 0.14897 0.25989 1.17431 0.81413 0.74161 0.55206 0.92758 0.88768 0.82118 0.17638 0.08507 0.25221 0.51814 0.25611 0.51156 0.21482 0.51509 0.25242 0.51636 0.25972 0.51941 0.27133 0.51527 0.24372 0.51708 0.25005 0.51667 0.26051 0.51392 0.25871 0.51720 0.24474 0.51531 0.26905 0.51546 0.26928 0.49540 0.19808 0.49527 0.19727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.038222 -0.688355 0.430558 -0.187933 0.408170 -0.415919 -0.324213 -0.429672 0.535911 -0.254720 -0.344941 -0.325600 -0.387481 -0.407286 -0.185320 -0.387179 0.487681 -0.425351 -0.432195 0.225755 0.273621 0.232494 0.223914 0.209265 0.241005 0.232879 0.222822 0.227371 0.238063 0.215641 0.215255 0.306518 0.307465 0.00000 -8.54945243e-01 -2.49076958e-03 5.43537151e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1731 -0.0063 0.0014 2.1731 -58.0448 -96.8617 -118.2777 2.0419 -0.7756 -7.9768 33.0166 -5.8003 -27.2163 2.0419 -0.7756 -7.9768 -196.9333 -3.1456 1.0288 -1.1042 -39.0974 13.0565 8.5738 -1.0180 0.3948 3.8217 -6008.9702 -1241.6000 -286.4871 251.7342 -79.2935 134.8078 130.7277 -36.8343 223.8709 -1481.3783 -1716.9418 -273.3579 -88.0201 -9.9233 48.0130 0 -764.6842026 7.809E-9 2.02E-5 24.5470454,-4.3123855,-20.2346599,1.5181306,-0.5766339,-5.93052 C01 [X(C17H14N2)] -0.8549452 -0.0024908 0.0005435 @ 0.000004236 0.000047376 0.000003421 0.000006380 -0.000007543 -0.000014606 -0.000047927 -0.000006068 0.000012603 -0.000017436 -0.000036695 0.000021228 0.000043503 0.000024637 -0.000010149 0.000047732 0.000014966 -0.000009778 0.000021280 0.000043561 -0.000024860 0.000001062 -0.000024022 0.000011721 0.000058858 0.000007439 -0.000013019 -0.000047221 -0.000011916 0.000001947 -0.000028448 -0.000020728 0.000012589 -0.000021913 -0.000015420 -0.000000071 -0.000044094 -0.000001041 -0.000003873 -0.000037396 -0.000012920 0.000010239 -0.000026291 0.000023421 0.000016083 0.000050124 -0.000052545 -0.000040196 0.000001575 0.000014986 0.000001910 0.000029084 -0.000002530 0.000000920 0.000015436 0.000009753 -0.000000520 -0.000004790 -0.000011886 -0.000005985 -0.000005276 -0.000006421 0.000007230 -0.000011307 0.000005861 -0.000005912 0.000014735 -0.000007544 0.000000736 0.000003648 -0.000004762 -0.000000363 -0.000004188 -0.000011046 0.000004173 0.000003707 0.000003374 0.000004507 0.000001942 -0.000002864 -0.000004065 0.000003972 0.000011438 0.000005722 -0.000015972 0.000013934 0.000018716 -0.000000915 0.000009895 -0.000005300 0.000010199 -0.000004971 -0.000005050 0.000001081 -0.000006462 0.000004094 -0.000005378 0.000016744 0.000005908 232.19529999999992 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000254644 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3716.inp" -scrdir="/scratch/" chk=000254644-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 000254644 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000040 0.011212 0.003263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.830463e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1191.3699696917 218 512 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.796295 0.000000 2.444717 8.120904 0.000000 1.389488 9.088042 1.456213 0.000000 2.478969 10.495941 2.518583 1.451125 0.000000 3.715044 8.805103 1.413718 2.453024 2.834827 0.000000 2.819033 6.679455 1.464859 2.511563 3.844561 2.541243 0.000000 3.771925 10.995421 2.892397 2.493200 1.429860 2.453646 4.356738 0.000000 5.124512 4.275907 3.906544 5.045833 6.373795 4.532726 2.538051 6.743730 0.000000 4.232819 10.226646 2.481959 2.843430 2.444991 1.421688 3.844809 1.399190 5.953418 0.000000 4.187774 5.739893 2.533257 3.814003 5.045899 3.068393 1.374468 5.306941 1.464741 4.488758 0.000000 2.847931 11.484975 3.809880 2.470631 1.434168 4.268238 4.981606 2.509077 7.512443 3.773283 6.275357 0.000000 5.075808 3.733686 4.543645 5.378966 6.806788 5.474377 3.079001 7.434111 1.428711 6.858308 2.550469 7.753719 0.000000 6.502503 3.732380 5.026636 6.294537 7.542256 5.358898 3.797537 7.727778 1.426613 6.759560 2.496985 8.762689 2.433584 0.000000 2.450027 11.231137 4.261906 2.805778 2.448089 5.080451 5.117500 3.770601 7.540792 4.892466 6.485121 1.395072 7.520680 8.889776 0.000000 1.345794 9.913306 3.673483 2.351381 2.791980 4.804328 4.164541 4.220712 6.420842 5.026884 5.531638 2.429615 6.241512 7.815932 1.431571 0.000000 7.531527 1.394347 6.738846 7.743830 9.137447 7.411293 5.306568 9.607109 2.881574 8.832738 4.345577 10.164277 2.460658 2.453838 9.978879 8.700582 0.000000 6.369436 2.453296 5.943558 6.761595 8.196681 6.835297 4.478700 8.834872 2.471036 8.232496 3.830569 9.105436 1.401642 2.810805 8.792729 7.463235 1.428928 0.000000 7.567205 2.454523 6.327712 7.519627 8.825164 6.747250 5.008564 9.089213 2.477722 8.154230 3.801122 9.988204 2.821863 1.404431 10.000320 8.834530 1.425313 2.450401 0.000000 4.609881 8.355754 2.172579 3.453548 3.929674 1.095331 2.782433 3.429816 4.171569 2.168448 2.780425 5.363365 5.325178 4.738319 6.153518 5.785990 6.978229 6.604438 6.142704 0.000000 2.336682 6.537478 2.150272 2.612176 4.060368 3.461430 1.095550 4.877560 2.811603 4.632111 2.146498 4.949104 2.804783 4.217746 4.781150 3.610750 5.232857 4.164639 5.233068 3.847853 0.000000 4.661479 12.087333 3.988866 3.484615 2.188341 3.452301 5.453155 1.096469 7.829824 2.176711 6.385983 2.748400 8.530192 8.783612 4.134716 4.881240 10.697816 9.931098 10.155105 4.336698 5.952345 0.000000 5.328401 10.815395 3.460435 3.939126 3.441447 2.177477 4.716891 2.165523 6.585967 1.095869 5.142960 4.669193 7.622002 7.215164 5.878240 6.102881 9.430936 8.960990 8.619493 2.476955 5.594954 2.510178 0.000000 4.878247 6.249253 2.781763 4.216459 5.237060 2.768203 2.136276 5.196311 2.165244 4.143939 1.100789 6.582273 3.485996 2.631289 7.002596 6.215355 4.880388 4.636276 4.034824 2.115476 3.113394 6.219114 4.590704 0.000000 3.944466 12.537171 4.700533 3.466965 2.188853 4.918750 5.966988 2.744600 8.505021 4.134792 7.215893 1.096550 8.811627 9.712498 2.173907 3.437913 11.204047 10.173862 10.972335 5.993501 6.010765 2.527198 4.850376 7.423659 0.000000 4.235718 4.605171 4.191042 4.760883 6.211708 5.331657 2.796573 7.014087 2.188461 6.635450 2.794754 7.016510 1.095310 3.433963 6.644492 5.309236 3.443582 2.154010 3.917050 5.405060 2.157800 8.097089 7.509110 3.869426 8.098662 0.000000 6.878927 4.613026 5.068679 6.450445 7.566190 5.102960 4.069021 7.545958 2.179744 6.437114 2.694601 8.876500 3.431198 1.097667 9.170439 8.220467 3.442381 3.908460 2.161664 4.304303 4.722552 8.553414 6.737811 2.356433 9.755036 4.347651 0.000000 3.420429 12.105470 5.354739 3.898985 3.454041 6.159380 6.166801 4.680984 8.544204 5.889277 7.539441 2.178442 8.430373 9.913696 1.094514 2.192494 10.890432 9.654763 10.985760 7.238016 5.752814 4.870633 6.830808 8.086566 2.534324 7.500886 10.230844 0.000000 2.077817 9.868992 4.522108 3.328841 3.888828 5.756511 4.736889 5.317109 6.740318 6.086930 6.053399 3.426229 6.326711 8.163792 2.196726 1.097034 8.745852 7.422894 9.053403 6.683005 3.972438 5.967546 7.171027 6.859275 4.353146 5.302569 8.691337 2.525614 0.000000 6.644501 2.689653 6.596171 7.235206 8.686030 7.616189 5.150159 9.458025 3.460633 8.980179 4.715970 9.462155 2.168037 3.908179 8.993040 7.605051 2.187453 1.097377 3.446046 7.492980 4.629662 10.547284 9.776168 5.608701 10.550627 2.474330 5.005836 9.770517 7.404865 0.000000 8.588873 2.697983 7.198968 8.457169 9.714789 7.470063 5.951043 9.872036 3.466222 8.846864 4.669258 10.927228 3.918891 2.172542 11.006392 9.874553 2.187022 3.448232 1.097042 6.753226 6.264708 10.914601 9.208347 4.705126 11.883857 5.014092 2.486564 12.009184 10.126238 4.358025 0.000000 9.634645 1.015778 8.780455 9.833523 11.213573 9.346132 7.371656 11.619796 4.878703 10.763934 6.317100 12.263586 4.560109 4.068277 12.080719 10.791629 2.104781 3.377498 2.673468 8.798578 7.337277 12.702395 11.274774 6.684118 13.297747 5.503204 4.775772 12.983294 10.796455 3.702657 2.484757 0.000000 8.992943 1.015797 8.583031 9.429400 10.864462 9.387281 7.120724 11.474945 4.872519 10.801903 6.325731 11.760071 4.061558 4.554136 11.388547 10.023669 2.104370 2.668002 3.377052 9.029319 6.828955 12.571288 11.458371 6.952275 12.833641 4.757450 5.506281 12.203110 9.867633 2.470763 3.710591 1.743869 0.000000 C17H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:10,15,8,6,12,11,13,14,7,18,19,16,9,5,3,17,4,2,1/E:(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:33N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s4;s3;s3;s5;;s6s8;s7s9;s5;s9;s9;s12;s1s15;s2;s13s17;s14s17;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;s18;s19;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9997976 0.1476066 0.1286180 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= 10153 NPrTT= 52444 LenC2= 8545 LenP2D= 27816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.08D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -764.438242450871 -764.528731694451 -0.090489243580 -764.661160657820 -0.132428963369 -764.665331954794 -0.004171296974 -764.683024733566 -0.017692778772 -764.684148002715 -0.001123269149 -764.684248765539 -0.000100762824 -764.684269149174 -0.000020383635 -764.684271563671 -0.000002414498 -764.684241321989 0.000030241682 -764.684241289141 0.000000032848 -764.684241485101 -0.000000195960 -764.684241535853 -0.000000050751 -764.684241547250 -0.000000011397 -764.684241547750 -0.000000000500 -764.684241547810 -0.000000000060 -764.684241547825 -0.000000000015 -764.684241548 17 7.607143943452e+02 -4.159641953556e+03 1.442873347971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185763. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.60D+03 4.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 3.47D+02 3.85D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 2.09D+00 1.99D-01. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 1.10D-03 6.02D-03. 79 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.48D-07 5.76D-05. 15 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.09D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 3.42D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 489.925 -8.191 228.705 0.018 0.033 76.004 1034.870 -46.642 519.499 0.059 0.106 113.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2129.800S 2018-02-14T02:17:17.000+01:00 -14.01295 -13.99211 -9.95202 -9.93667 -9.93259 -9.91943 -9.91903 -9.91265 -9.91227 -9.90659 -9.90390 -9.90148 -9.90092 -9.90012 -9.89928 -9.89869 -9.89825 -9.89597 -9.88407 -0.85988 -0.84373 -0.76974 -0.76254 -0.73557 -0.70440 -0.67868 -0.67335 -0.67131 -0.63020 -0.58187 -0.56759 -0.56466 -0.55407 -0.52914 -0.49436 -0.47616 -0.47443 -0.46946 -0.45305 -0.44667 -0.42254 -0.40072 -0.39930 -0.38766 -0.37391 -0.37179 -0.36687 -0.36429 -0.36184 -0.35279 -0.34148 -0.32740 -0.32291 -0.30574 -0.30273 -0.30021 -0.29081 -0.28501 -0.27488 -0.23592 -0.22606 -0.22125 -0.19913 -0.19664 -0.15607 -0.08575 -0.05270 -0.04399 -0.03067 -0.00079 0.03097 0.05455 0.06074 0.09325 0.09980 0.10450 0.10966 0.11921 0.12115 0.12612 0.13130 0.14002 0.14360 0.14917 0.15704 0.15885 0.16553 0.18358 0.18599 0.19717 0.20926 0.22053 0.22264 0.23464 0.24121 0.24601 0.26010 0.26152 0.26197 0.27502 0.27684 0.28914 0.29230 0.29374 0.30621 0.30874 0.31693 0.32622 0.32722 0.33084 0.33270 0.33663 0.35067 0.35381 0.35653 0.36008 0.36159 0.36280 0.37239 0.37463 0.37775 0.38152 0.39174 0.39554 0.39729 0.40318 0.41075 0.41279 0.41355 0.42797 0.43446 0.43798 0.43890 0.44278 0.45589 0.46238 0.46720 0.47905 0.48285 0.50171 0.52068 0.52413 0.53361 0.53903 0.55461 0.56526 0.56860 0.59130 0.59856 0.61878 0.63326 0.63535 0.64711 0.66209 0.67723 0.68900 0.69769 0.72052 0.72517 0.73847 0.74681 0.75359 0.76951 0.80138 0.80326 0.86077 0.90100 0.90638 0.92066 0.92917 0.94699 0.95248 0.96440 0.97291 0.99269 1.00350 1.01023 1.03010 1.05132 1.05468 1.07570 1.12093 1.13404 1.13929 1.14716 1.19229 1.20218 1.21223 1.23986 1.25913 1.29943 1.34505 1.38340 1.38791 1.41493 1.44370 1.48282 1.49895 1.55849 22.26377 22.40140 22.46540 22.52330 22.54528 22.56913 22.58162 22.60755 22.62027 22.66121 22.69362 22.72404 22.73452 22.75602 22.77541 22.78842 22.81837 31.48780 31.55305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.038109 -0.688304 0.430567 -0.188235 0.408371 -0.415957 -0.324176 -0.429759 0.535826 -0.254682 -0.344944 -0.325637 -0.387531 -0.407170 -0.185280 -0.387164 0.487658 -0.425286 -0.432257 0.225776 0.273582 0.232510 0.223907 0.209245 0.241017 0.232907 0.222815 0.227378 0.238049 0.215623 0.215286 0.306514 0.307457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.038109 -0.074332 0.430567 -0.188235 0.408371 -0.190180 -0.050594 -0.197249 0.535826 -0.030775 -0.135699 -0.084621 -0.154624 -0.184355 0.042099 -0.149115 0.487658 -0.209663 -0.216970 0.00000 8.54411500e-01 -3.29891395e-02 2.11370315e-03 4.89924527e+02 -8.19108021e+00 2.28705052e+02 1.77589442e-02 3.32170417e-02 7.60036739e+01 -2.0926 -0.0010 -0.0001 0.0009 5.9417 13.1328 29.4813 45.0315 51.8920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2292 45.0301 51.8894 83.2025 164.2334 172.6984 178.0912 191.9190 200.4733 273.8340 347.0357 355.1655 372.7273 384.6603 403.9881 411.2177 430.6916 467.7932 469.3748 479.1392 514.9862 531.1460 536.1116 572.5423 619.4480 638.8606 649.6431 719.7125 736.3188 761.8218 798.6032 801.6096 807.7247 813.4590 827.6373 846.9826 852.2906 878.0443 894.3331 906.1779 938.4114 948.8271 959.7491 977.4578 987.6139 996.9016 1011.6089 1016.9870 1022.0591 1034.8510 1081.6463 1131.2699 1138.5965 1180.7063 1190.3761 1214.8304 1233.9145 1234.7579 1265.6685 1296.5479 1300.5402 1325.3303 1334.4560 1346.6508 1376.6080 1388.6557 1400.5029 1418.5149 1447.4841 1455.0199 1493.3379 1521.3955 1555.9598 1567.6451 1587.0150 1606.0889 1622.9894 1636.1627 1647.1732 3076.7139 3109.9940 3116.8231 3117.0958 3120.9287 3127.1469 3133.8910 3134.6082 3137.4443 3150.4125 3155.5452 3163.2748 3563.4293 3704.0287 3.6544 5.1474 5.1889 4.6626 4.1785 4.1208 5.3084 2.7215 6.4465 3.0509 3.4388 2.0091 1.7478 1.0267 3.7020 2.8945 4.0089 4.8235 3.1031 7.3925 2.3784 5.8752 6.3888 3.3779 7.1508 6.7780 2.8928 6.1760 3.1750 1.3134 5.5066 1.7672 4.7625 1.2886 1.6421 2.6340 5.4467 4.6627 1.5613 1.7369 1.4571 1.4832 1.3694 1.3475 1.3856 2.7820 1.1275 1.4750 3.7969 2.4658 2.1466 1.2759 1.3099 1.2355 1.1119 2.0108 1.6964 2.0865 1.7659 1.4116 2.0051 3.3609 1.3299 3.8334 2.2010 3.8738 2.8595 2.4531 3.8426 2.8929 3.8161 3.1554 6.0850 6.2768 5.4990 6.2139 5.2439 1.5621 2.6503 1.0891 1.0866 1.0880 1.0885 1.0858 1.0905 1.0957 1.0911 1.0893 1.0948 1.0988 1.0991 1.0448 1.1040 0.0018 0.0061 0.0082 0.0190 0.0664 0.0724 0.0992 0.0591 0.1526 0.1348 0.2440 0.1493 0.1431 0.0895 0.3560 0.2884 0.4381 0.6219 0.4028 0.9999 0.3716 0.9766 1.0819 0.6524 1.6166 1.6299 0.7193 1.8848 1.0142 0.4491 2.0692 0.6690 1.8307 0.5024 0.6627 1.1133 2.3311 2.1180 0.7357 0.8403 0.7560 0.7867 0.7432 0.7585 0.7963 1.6290 0.6798 0.8988 2.3369 1.5558 1.4797 0.9621 1.0005 1.0148 0.9283 1.7485 1.5218 1.8742 1.6667 1.3981 1.9982 3.4782 1.3954 4.0958 2.4574 4.4013 3.3045 2.9083 4.7436 3.6085 5.0141 4.3032 8.6798 9.0884 8.1600 9.4440 8.1383 2.4639 4.2367 6.0741 6.1920 6.2276 6.2314 6.2312 6.2832 6.3405 6.3165 6.3175 6.4021 6.4463 6.4800 7.8169 8.9244 0.0141 4.1507 1.5169 0.0089 0.0245 5.5079 0.1349 1.3472 0.4471 3.8148 4.6623 94.5552 220.3690 5.1990 0.6752 0.0338 1.8113 0.7568 0.1305 27.6616 20.8492 4.6816 8.9061 0.2015 8.6715 0.1403 0.0610 0.4329 0.0107 12.7038 4.5454 91.4376 8.8947 0.0049 27.1397 76.5124 0.6832 0.8955 0.7843 4.5556 0.4920 0.2780 0.8419 0.5744 0.7824 0.2549 52.6705 1.1135 8.2171 2.9497 16.8681 11.8430 2.8224 5.1967 113.5628 2.4509 28.7345 2.9646 12.8506 0.3373 16.6499 155.8691 15.6292 2.0241 11.8401 44.6627 13.5695 13.0297 7.8903 28.9662 20.3463 138.1275 209.1549 6.6003 5.8780 88.9789 409.1943 105.2268 230.1935 17.3380 15.2784 24.9653 24.8141 1.7931 12.2575 60.0930 20.6287 5.5308 13.9493 41.4483 43.6600 179.2028 21.0968 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.22 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.39 0.00 0.00 -0.38 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 0.38 0.00 0.00 -0.39 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 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0.00 0.19 0.23 0.00 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 0.25 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.27 0.00 0.00 -0.32 0.00 0.00 -0.31 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.28 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.42 0.00 0.00 -0.11 0.00 0.00 -0.39 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.43 0.00 0.00 -0.13 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