Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6666,.2607,-1.4735;.7413,.6574,1.6075;1.0411,.3135,-2.3557;-.5867,1.0832,-1.2065;.3393,-1.1578,-1.0178;1.6601,.4708,-.3444;-2.0903,-.7176,.5661;-2.0179,.0915,.0217;-.0449,.6846,2.186;-.7208,.1862,1.6993;-1.3952,-1.294,.1878;2.5054,-.3296,.699;.0816,-2.0468,-.5877;.6265,-2.0846,.2041;-1.4399,1.5658,-.9247;-1.1751,2.0748,-.1527;2.2257,.5676,.4984; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9201528676 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.864e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6666,.2607,-1.4735;.7413,.6574,1.6075;1.0411,.3135,-2.3557;-.5867,1.0832,-1.2065;.3393,-1.1578,-1.0178;1.6601,.4708,-.3444;-2.0903,-.7176,.5661;-2.0179,.0915,.0217;-.0449,.6846,2.186;-.7208,.1862,1.6993;-1.3952,-1.294,.1878;2.5054,-.3296,.699;.0816,-2.0468,-.5877;.6265,-2.0846,.2041;-1.4399,1.5658,-.9247;-1.1751,2.0748,-.1527;2.2257,.5676,.4984; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1234 GEPOL Volume 683.6843 GEPOL Surface-area 559.0437 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22903247 294.92015287 -752.14918533 -1228.97418199 476.82499666 -0.12745897 -911.68626743 454.45723496 2.00609914 30.000070585387 30.000070585387 60.000141170774 -30.027963650887 -2.683617878350 -32.711581529237 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4353 -529.3615 -529.3424 -529.3388 -529.2320 -528.3387 -29.7057 -29.3529 -29.2144 -29.1657 -28.9301 -27.2385 -15.3459 -15.2401 -15.2106 -15.1407 -15.0926 -12.8666 -12.1038 -12.0811 -11.8449 -11.5615 -10.8147 -9.5246 -9.4231 -9.3528 -9.3399 -9.2961 -8.3703 -8.2702 3.2103 4.6822 5.5308 5.9342 6.7729 7.5159 8.8995 9.2543 9.7740 10.8435 10.9461 22.4372 23.1939 23.3980 24.1996 24.5658 24.7990 25.5877 25.8930 26.1830 26.5170 27.1118 27.3303 28.0303 28.2212 28.7617 29.2105 29.7558 31.2055 31.2068 32.4455 33.0038 33.1024 34.3473 34.5937 35.2124 35.7286 36.3978 39.6682 40.1396 47.8563 48.3501 48.6954 48.7813 49.0040 49.2505 49.3257 49.4418 49.4867 49.5649 49.8441 50.0538 50.2480 50.3459 50.4302 50.4978 50.8893 51.1130 51.4160 52.3344 53.2354 53.7360 55.3992 56.0440 56.1555 69.2457 69.4004 69.8497 70.1209 70.3004 72.0394 74.6246 74.9658 77.8679 78.2523 79.2150 686.9927 690.6799 694.7810 695.3761 695.7734 698.8196 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976398 0.427107 0.412052 0.444244 0.443998 0.445429 -0.959931 0.432607 -0.981067 0.417741 0.433403 0.438728 -0.949520 0.438044 -0.949790 0.434085 -0.950733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9764 0.5729 0.5879 0.5558 0.5560 0.5546 8.9599 0.5674 8.9811 0.5823 0.5666 0.5613 8.9495 0.5620 8.9498 0.5659 8.9507 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9764 0.4271 0.4121 0.4442 0.4440 0.4454 -0.9599 0.4326 -0.9811 0.4177 0.4334 0.4387 -0.9495 0.4380 -0.9498 0.4341 -0.9507 1.5998 0.8506 0.8091 0.8356 0.8366 0.8344 1.5558 0.8427 1.4790 0.8554 0.8431 0.7921 1.5656 0.7941 1.5642 0.8002 1.5627 1.5998 0.8506 0.8091 0.8356 0.8366 0.8344 1.5558 0.8427 1.4790 0.8554 0.8431 0.7921 1.5656 0.7941 1.5642 0.8002 1.5627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7979 0.2456 0.2479 0.2472 0.7030 0.1503 0.5861 0.5822 0.5815 0.6932 0.1249 0.6911 0.1504 0.7281 0.1537 0.7889 0.7875 0.7871 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006205295 -457.187153690346 1.78152 -0.17319 1.60833 -0.47440 -0.08560 -0.56000 -0.95994 0.26650 -0.69344 1.83880 4.67385 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6649,.2594,-1.4744;.7499,.6482,1.6203;1.0416,.3127,-2.3557;-.5895,1.0825,-1.2137;.3378,-1.1576,-1.0161;1.6526,.4742,-.3425;-2.0874,-.7153,.5665;-2.0166,.0937,.0216;-.0455,.6904,2.1841;-.7132,.1816,1.6998;-1.3969,-1.2936,.1832;2.5027,-.3267,.6985;.0806,-2.0471,-.5865;.628,-2.0865,.2036;-1.4399,1.5686,-.9288;-1.172,2.0706,-.153;2.2196,.5706,.5001; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 294.9989199069 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.863e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6649,.2594,-1.4744;.7499,.6482,1.6203;1.0416,.3127,-2.3557;-.5895,1.0825,-1.2137;.3378,-1.1576,-1.0161;1.6526,.4742,-.3425;-2.0874,-.7153,.5665;-2.0166,.0937,.0216;-.0455,.6904,2.1841;-.7132,.1816,1.6998;-1.3969,-1.2936,.1832;2.5027,-.3267,.6985;.0806,-2.0471,-.5865;.628,-2.0865,.2036;-1.4399,1.5686,-.9288;-1.172,2.0706,-.153;2.2196,.5706,.5001; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1235 GEPOL Volume 683.3124 GEPOL Surface-area 558.6286 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22911252 294.99891991 -752.22803243 -1229.13889919 476.91086677 -0.12751730 -911.68901194 454.45989942 2.00609342 30.000072125089 30.000072125089 60.000144250178 -30.028247220187 -2.683693444194 -32.711940664381 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4349 -529.3655 -529.3357 -529.3258 -529.2410 -528.3472 -29.7067 -29.3530 -29.2148 -29.1659 -28.9293 -27.2414 -15.3447 -15.2454 -15.2045 -15.1451 -15.0968 -12.8680 -12.0989 -12.0840 -11.8499 -11.5621 -10.8119 -9.5289 -9.4190 -9.3466 -9.3412 -9.2974 -8.3731 -8.2719 3.2119 4.6856 5.5307 5.9355 6.7827 7.5127 8.9264 9.2528 9.7754 10.8471 10.9422 22.4371 23.1835 23.3803 24.2009 24.5625 24.7858 25.5802 25.8956 26.1881 26.5282 27.1249 27.3042 28.0364 28.2357 28.7647 29.2120 29.7610 31.1875 31.2292 32.4459 33.0151 33.1055 34.3535 34.5854 35.2238 35.7677 36.4363 39.6363 40.1096 47.8703 48.3572 48.7017 48.7814 48.9963 49.2503 49.3487 49.4435 49.4832 49.5631 49.8369 50.0594 50.2502 50.3407 50.4223 50.4969 50.8900 51.1045 51.3947 52.3285 53.2245 53.7407 55.3754 56.0525 56.1530 69.2981 69.4188 69.8678 70.0820 70.2530 72.0309 74.7129 74.9544 77.8714 78.2851 79.2252 687.0013 690.6793 694.7716 695.3791 695.8014 698.8291 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976365 0.427410 0.412156 0.444239 0.444111 0.445359 -0.959861 0.432354 -0.981652 0.417900 0.433590 0.438705 -0.949588 0.438050 -0.949818 0.433818 -0.950406 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9764 0.5726 0.5878 0.5558 0.5559 0.5546 8.9599 0.5676 8.9817 0.5821 0.5664 0.5613 8.9496 0.5620 8.9498 0.5662 8.9504 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9764 0.4274 0.4122 0.4442 0.4441 0.4454 -0.9599 0.4324 -0.9817 0.4179 0.4336 0.4387 -0.9496 0.4380 -0.9498 0.4338 -0.9504 1.5999 0.8505 0.8090 0.8356 0.8364 0.8345 1.5558 0.8429 1.4785 0.8553 0.8429 0.7921 1.5656 0.7941 1.5640 0.8007 1.5635 1.5999 0.8505 0.8090 0.8356 0.8364 0.8345 1.5558 0.8429 1.4785 0.8553 0.8429 0.7921 1.5656 0.7941 1.5640 0.8007 1.5635 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7978 0.2454 0.2479 0.2474 0.7022 0.1513 0.5863 0.5819 0.5812 0.6936 0.1248 0.6909 0.1502 0.7281 0.1538 0.7889 0.7876 0.7871 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006206327 -457.187193266638 1.79665 -0.17078 1.62586 -0.50377 -0.08621 -0.58998 -0.95162 0.26451 -0.68711 1.86108 4.73050 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6634,.2565,-1.4756;.7496,.6519,1.615;1.0422,.311,-2.3561;-.5883,1.0855,-1.2198;.3364,-1.1582,-1.0151;1.6446,.4755,-.341;-2.0858,-.7132,.5646;-2.0133,.096,.0203;-.0332,.6717,2.1952;-.7116,.1861,1.7053;-1.3937,-1.2913,.1844;2.4983,-.3219,.7014;.0789,-2.0481,-.5859;.6287,-2.0896,.2027;-1.4389,1.5711,-.9353;-1.1718,2.0681,-.1559;2.2114,.5747,.5027; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.0225577702 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.856e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6634,.2565,-1.4756;.7496,.6519,1.615;1.0422,.311,-2.3561;-.5883,1.0855,-1.2198;.3364,-1.1582,-1.0151;1.6446,.4755,-.341;-2.0858,-.7132,.5646;-2.0133,.096,.0203;-.0332,.6717,2.1952;-.7116,.1861,1.7053;-1.3937,-1.2913,.1844;2.4983,-.3219,.7014;.0789,-2.0481,-.5859;.6287,-2.0896,.2027;-1.4389,1.5711,-.9353;-1.1718,2.0681,-.1559;2.2114,.5747,.5027; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1234 GEPOL Volume 683.1427 GEPOL Surface-area 558.2328 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22912470 295.02255777 -752.25168247 -1229.17212830 476.92044584 -0.12752256 -911.69334704 454.46422234 2.00608387 30.000074706745 30.000074706745 60.000149413490 -30.028945271562 -2.683801307194 -32.712746578756 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4302 -529.3660 -529.3389 -529.3349 -529.2149 -528.3520 -29.7067 -29.3587 -29.2129 -29.1669 -28.9265 -27.2461 -15.3470 -15.2480 -15.1996 -15.1518 -15.1015 -12.8703 -12.0965 -12.0872 -11.8492 -11.5584 -10.8135 -9.5195 -9.4211 -9.3501 -9.3344 -9.2983 -8.3767 -8.2763 3.2142 4.6764 5.5287 5.9388 6.8022 7.5268 8.9384 9.2663 9.8059 10.8571 10.9408 22.4365 23.1878 23.3737 24.1963 24.5594 24.7987 25.5580 25.8999 26.1953 26.5399 27.1063 27.3413 28.0330 28.2380 28.7546 29.2023 29.7672 31.1843 31.2755 32.4244 33.0074 33.0969 34.3629 34.5689 35.2165 35.7600 36.4514 39.6751 40.1701 47.8789 48.3646 48.7060 48.7944 48.9937 49.2499 49.3358 49.4436 49.4905 49.5603 49.8452 50.0630 50.2530 50.3459 50.4285 50.4924 50.8889 51.0937 51.3880 52.3311 53.2485 53.7303 55.4139 56.0249 56.1480 69.3404 69.4443 69.8659 70.0820 70.2983 72.0262 74.8758 74.9992 77.8641 78.3041 79.2263 687.0106 690.7247 694.7792 695.3876 695.8777 698.8380 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976121 0.427872 0.412334 0.444347 0.444274 0.445780 -0.960180 0.432032 -0.982495 0.417547 0.433590 0.438761 -0.949635 0.438029 -0.949788 0.434119 -0.950468 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9761 0.5721 0.5877 0.5557 0.5557 0.5542 8.9602 0.5680 8.9825 0.5825 0.5664 0.5612 8.9496 0.5620 8.9498 0.5659 8.9505 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9761 0.4279 0.4123 0.4443 0.4443 0.4458 -0.9602 0.4320 -0.9825 0.4175 0.4336 0.4388 -0.9496 0.4380 -0.9498 0.4341 -0.9505 1.6002 0.8506 0.8089 0.8354 0.8361 0.8338 1.5549 0.8432 1.4771 0.8556 0.8431 0.7921 1.5657 0.7941 1.5641 0.8000 1.5640 1.6002 0.8506 0.8089 0.8354 0.8361 0.8338 1.5549 0.8432 1.4771 0.8556 0.8431 0.7921 1.5657 0.7941 1.5641 0.8000 1.5640 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7977 0.2453 0.2479 0.2479 0.7006 0.1529 0.5865 0.5815 0.5799 0.6941 0.1240 0.6906 0.1500 0.7293 0.1543 0.7888 0.7876 0.7873 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006207247 -457.187208825288 1.78867 -0.16680 1.62188 -0.47067 -0.08461 -0.55527 -0.96269 0.25778 -0.70491 1.85357 4.71140 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6628,.2555,-1.4759;.752,.6509,1.6172;1.0425,.3106,-2.356;-.5874,1.086,-1.2184;.3366,-1.1593,-1.0164;1.644,.4737,-.3426;-2.0871,-.7128,.5634;-2.0137,.0953,.0179;-.0335,.6729,2.1951;-.7097,.1821,1.7063;-1.3924,-1.2906,.1872;2.4981,-.3185,.7026;.078,-2.0485,-.5863;.6279,-2.0902,.2022;-1.4383,1.5721,-.9354;-1.1712,2.07,-.1567;2.2081,.5765,.5025; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.0330795655 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.853e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6628,.2555,-1.4759;.752,.6509,1.6172;1.0425,.3106,-2.356;-.5874,1.086,-1.2184;.3366,-1.1593,-1.0164;1.644,.4737,-.3426;-2.0871,-.7128,.5634;-2.0137,.0953,.0179;-.0335,.6729,2.1951;-.7097,.1821,1.7063;-1.3924,-1.2906,.1872;2.4981,-.3185,.7026;.078,-2.0485,-.5863;.6279,-2.0902,.2022;-1.4383,1.5721,-.9354;-1.1712,2.07,-.1567;2.2081,.5765,.5025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1235 GEPOL Volume 683.0999 GEPOL Surface-area 558.1628 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22908856 295.03307957 -752.26216812 -1229.19835447 476.93618635 -0.12761518 -911.69228570 454.46319715 2.00608606 30.000070792525 30.000070792525 60.000141585051 -30.028950306981 -2.683822138945 -32.712772445925 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4279 -529.3627 -529.3362 -529.3346 -529.2078 -528.3564 -29.7047 -29.3573 -29.2107 -29.1647 -28.9228 -27.2496 -15.3454 -15.2433 -15.1982 -15.1498 -15.1020 -12.8699 -12.0969 -12.0860 -11.8495 -11.5547 -10.8146 -9.5190 -9.4147 -9.3463 -9.3342 -9.2981 -8.3786 -8.2794 3.2158 4.6813 5.5285 5.9347 6.7968 7.5268 8.9445 9.2651 9.8033 10.8576 10.9452 22.4357 23.1883 23.3705 24.1974 24.5619 24.7918 25.5619 25.8999 26.1936 26.5422 27.1062 27.3378 28.0397 28.2415 28.7504 29.2000 29.7689 31.1831 31.2753 32.4244 32.9999 33.0971 34.3642 34.5704 35.2107 35.7603 36.4378 39.6869 40.1646 47.8797 48.3680 48.7086 48.7966 48.9963 49.2520 49.3396 49.4452 49.4907 49.5637 49.8437 50.0597 50.2552 50.3426 50.4329 50.4988 50.8862 51.0925 51.3881 52.3302 53.2484 53.7300 55.3960 56.0308 56.1388 69.3372 69.4521 69.8615 70.1028 70.3027 72.0312 74.8824 74.9834 77.8613 78.3079 79.2383 687.0136 690.7266 694.7827 695.3795 695.8956 698.8414 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.976096 0.427910 0.412379 0.444367 0.444293 0.445844 -0.960228 0.431966 -0.982688 0.417516 0.433606 0.438755 -0.949580 0.438019 -0.949792 0.434061 -0.950333 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9761 0.5721 0.5876 0.5556 0.5557 0.5542 8.9602 0.5680 8.9827 0.5825 0.5664 0.5612 8.9496 0.5620 8.9498 0.5659 8.9503 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9761 0.4279 0.4124 0.4444 0.4443 0.4458 -0.9602 0.4320 -0.9827 0.4175 0.4336 0.4388 -0.9496 0.4380 -0.9498 0.4341 -0.9503 1.6002 0.8505 0.8089 0.8354 0.8361 0.8337 1.5548 0.8433 1.4769 0.8556 0.8431 0.7920 1.5657 0.7941 1.5640 0.8000 1.5643 1.6002 0.8505 0.8089 0.8354 0.8361 0.8337 1.5548 0.8433 1.4769 0.8556 0.8431 0.7920 1.5657 0.7941 1.5640 0.8000 1.5643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7977 0.2452 0.2479 0.2480 0.7002 0.1534 0.5865 0.5815 0.5796 0.6943 0.1238 0.6905 0.1500 0.7294 0.1544 0.7888 0.7876 0.7873 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006206478 -457.187175894103 1.80213 -0.16561 1.63651 -0.47808 -0.08458 -0.56265 -0.95753 0.25664 -0.70089 1.86708 4.74575 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6625,.2528,-1.475;.7575,.6474,1.6203;1.0452,.3075,-2.3537;-.5892,1.0827,-1.2195;.3358,-1.1618,-1.0171;1.6393,.4812,-.3428;-2.0848,-.7116,.5642;-2.0152,.0967,.019;-.0301,.6704,2.1982;-.7073,.1807,1.7074;-1.3965,-1.2916,.1787;2.4929,-.3139,.7001;.078,-2.0506,-.5851;.6274,-2.0906,.2036;-1.4367,1.5745,-.9365;-1.1657,2.0704,-.158;2.2037,.5814,.5028; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.0511337101 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.852e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.009 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6625,.2528,-1.475;.7575,.6474,1.6203;1.0452,.3075,-2.3537;-.5892,1.0827,-1.2195;.3358,-1.1618,-1.0171;1.6393,.4812,-.3428;-2.0848,-.7116,.5642;-2.0152,.0967,.019;-.0301,.6704,2.1982;-.7073,.1807,1.7074;-1.3965,-1.2916,.1787;2.4929,-.3139,.7001;.078,-2.0506,-.5851;.6274,-2.0906,.2036;-1.4367,1.5745,-.9365;-1.1657,2.0704,-.158;2.2037,.5814,.5028; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1233 GEPOL Volume 683.0122 GEPOL Surface-area 558.0003 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22911121 295.05113371 -752.28024492 -1229.23715001 476.95690509 -0.12745252 -911.68964295 454.46053174 2.00609201 30.000073345026 30.000073345026 60.000146690053 -30.028610060512 -2.683847471045 -32.712457531558 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4391 -529.3657 -529.3382 -529.3354 -529.1882 -528.3595 -29.7036 -29.3555 -29.2074 -29.1588 -28.9141 -27.2539 -15.3442 -15.2389 -15.1966 -15.1436 -15.0969 -12.8755 -12.0997 -12.0863 -11.8479 -11.5536 -10.8134 -9.5241 -9.4088 -9.3410 -9.3305 -9.2944 -8.3817 -8.2793 3.2167 4.6828 5.5293 5.9372 6.8014 7.5192 8.9470 9.2578 9.8009 10.8563 10.9477 22.4360 23.1777 23.3502 24.1934 24.5641 24.7784 25.5647 25.9045 26.1820 26.5557 27.1121 27.3419 28.0416 28.2469 28.7585 29.1939 29.7615 31.1538 31.2917 32.4189 33.0268 33.1138 34.3628 34.5557 35.2268 35.7590 36.4628 39.6256 40.1475 47.8886 48.3711 48.7095 48.8053 48.9883 49.2513 49.3407 49.4457 49.5032 49.5771 49.8344 50.0679 50.2589 50.3395 50.4459 50.4969 50.8821 51.0864 51.3725 52.3218 53.2382 53.7297 55.3933 56.0158 56.1203 69.3248 69.4572 69.8753 70.0709 70.2788 72.0327 74.8606 74.9537 77.8638 78.3688 79.2253 687.0225 690.7121 694.7722 695.3669 695.9128 698.8397 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975918 0.428000 0.412470 0.444373 0.444339 0.445848 -0.959954 0.431975 -0.983330 0.417381 0.433677 0.438811 -0.949609 0.438016 -0.949906 0.434031 -0.950205 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9759 0.5720 0.5875 0.5556 0.5557 0.5542 8.9600 0.5680 8.9833 0.5826 0.5663 0.5612 8.9496 0.5620 8.9499 0.5660 8.9502 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9759 0.4280 0.4125 0.4444 0.4443 0.4458 -0.9600 0.4320 -0.9833 0.4174 0.4337 0.4388 -0.9496 0.4380 -0.9499 0.4340 -0.9502 1.6006 0.8504 0.8088 0.8354 0.8359 0.8336 1.5552 0.8432 1.4762 0.8556 0.8430 0.7919 1.5657 0.7941 1.5638 0.8001 1.5648 1.6006 0.8504 0.8088 0.8354 0.8359 0.8336 1.5552 0.8432 1.4762 0.8556 0.8430 0.7919 1.5657 0.7941 1.5638 0.8001 1.5648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7976 0.2449 0.2480 0.2486 0.6992 0.1543 0.5867 0.5814 0.5791 0.6947 0.1238 0.6903 0.1495 0.7294 0.1544 0.7886 0.7876 0.7874 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006206833 -457.187170549486 1.79605 -0.16569 1.63036 -0.48075 -0.08466 -0.56541 -0.96994 0.25301 -0.71693 1.86862 4.74966 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6627,.2526,-1.4754;.7562,.6478,1.618;1.0449,.3071,-2.3543;-.5869,1.0851,-1.2188;.3358,-1.1616,-1.0162;1.6389,.4803,-.3428;-2.0869,-.7125,.5627;-2.0138,.097,.0196;-.0304,.6701,2.1969;-.7076,.1802,1.707;-1.3948,-1.2909,.1821;2.4934,-.3129,.7011;.0771,-2.0506,-.5853;.6274,-2.0925,.2028;-1.4359,1.5746,-.9363;-1.1672,2.07,-.1567;2.2037,.5821,.5025; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.0553682399 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.850e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.009 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6627,.2526,-1.4754;.7562,.6478,1.618;1.0449,.3071,-2.3543;-.5869,1.0851,-1.2188;.3358,-1.1616,-1.0162;1.6389,.4803,-.3428;-2.0869,-.7125,.5627;-2.0138,.097,.0196;-.0304,.6701,2.1969;-.7076,.1802,1.707;-1.3948,-1.2909,.1821;2.4934,-.3129,.7011;.0771,-2.0506,-.5853;.6274,-2.0925,.2028;-1.4359,1.5746,-.9363;-1.1672,2.07,-.1567;2.2037,.5821,.5025; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1235 GEPOL Volume 682.9861 GEPOL Surface-area 557.9481 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22914564 295.05536824 -752.28451388 -1229.24158386 476.95706998 -0.12758384 -911.69045520 454.46130955 2.00609037 30.000074065354 30.000074065354 60.000148130708 -30.028621642306 -2.683851229088 -32.712472871394 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4233 -529.3599 -529.3385 -529.3208 -529.2370 -528.3555 -29.7034 -29.3569 -29.2087 -29.1635 -28.9187 -27.2526 -15.3441 -15.2411 -15.1953 -15.1480 -15.1021 -12.8724 -12.0964 -12.0847 -11.8526 -11.5574 -10.8127 -9.5190 -9.4156 -9.3442 -9.3322 -9.2990 -8.3794 -8.2796 3.2158 4.6821 5.5282 5.9361 6.7949 7.5250 8.9461 9.2635 9.8027 10.8599 10.9512 22.4355 23.1826 23.3527 24.1883 24.5643 24.7884 25.5622 25.9034 26.1843 26.5517 27.1055 27.3352 28.0395 28.2460 28.7510 29.1894 29.7660 31.1660 31.2942 32.4170 33.0188 33.1076 34.3594 34.5604 35.2176 35.7598 36.4564 39.6670 40.1557 47.8870 48.3706 48.7125 48.8036 48.9902 49.2505 49.3436 49.4461 49.4957 49.5675 49.8431 50.0637 50.2564 50.3396 50.4331 50.4988 50.8831 51.0876 51.3850 52.3257 53.2428 53.7293 55.3854 56.0235 56.1221 69.3299 69.4613 69.8751 70.0833 70.2894 72.0326 74.8656 74.9727 77.8645 78.3735 79.2319 687.0242 690.7140 694.7809 695.3643 695.9230 698.8501 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975946 0.428191 0.412511 0.444417 0.444382 0.445974 -0.960016 0.431908 -0.983550 0.417400 0.433620 0.438749 -0.949597 0.438006 -0.949873 0.434011 -0.950189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9759 0.5718 0.5875 0.5556 0.5556 0.5540 8.9600 0.5681 8.9835 0.5826 0.5664 0.5613 8.9496 0.5620 8.9499 0.5660 8.9502 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9759 0.4282 0.4125 0.4444 0.4444 0.4460 -0.9600 0.4319 -0.9835 0.4174 0.4336 0.4387 -0.9496 0.4380 -0.9499 0.4340 -0.9502 1.6005 0.8503 0.8088 0.8353 0.8359 0.8335 1.5550 0.8433 1.4759 0.8555 0.8431 0.7920 1.5657 0.7941 1.5638 0.8001 1.5649 1.6005 0.8503 0.8088 0.8353 0.8359 0.8335 1.5550 0.8433 1.4759 0.8555 0.8431 0.7920 1.5657 0.7941 1.5638 0.8001 1.5649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7975 0.2448 0.2480 0.2486 0.6988 0.1546 0.5868 0.5813 0.5789 0.6947 0.1236 0.6903 0.1495 0.7296 0.1545 0.7887 0.7876 0.7874 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006207597 -457.187217916535 1.80134 -0.16475 1.63659 -0.47914 -0.08412 -0.56326 -0.96139 0.25251 -0.70888 1.87035 4.75404 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6619,.2522,-1.4763;.7545,.6502,1.6158;1.0451,.3083,-2.3547;-.5875,1.0854,-1.2193;.3358,-1.162,-1.0165;1.6377,.4748,-.3433;-2.0847,-.7115,.5646;-2.015,.0948,.0162;-.0307,.6697,2.1955;-.7059,.1777,1.7066;-1.3944,-1.2917,.1837;2.4978,-.3088,.7037;.0763,-2.0512,-.5865;.6247,-2.0929,.203;-1.4349,1.576,-.9341;-1.1631,2.0714,-.1553;2.1992,.5836,.5038; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.1481801358 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.844e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6619,.2522,-1.4763;.7545,.6502,1.6158;1.0451,.3083,-2.3547;-.5875,1.0854,-1.2193;.3358,-1.162,-1.0165;1.6377,.4748,-.3433;-2.0847,-.7115,.5646;-2.015,.0948,.0162;-.0307,.6697,2.1955;-.7059,.1777,1.7066;-1.3944,-1.2917,.1837;2.4978,-.3088,.7037;.0763,-2.0512,-.5865;.6247,-2.0929,.203;-1.4349,1.576,-.9341;-1.1631,2.0714,-.1553;2.1992,.5836,.5038; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1234 GEPOL Volume 682.9428 GEPOL Surface-area 557.8368 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22920710 295.14818014 -752.37738723 -1229.43939457 477.06200734 -0.12758056 -911.69324295 454.46403585 2.00608447 30.000071300637 30.000071300637 60.000142601274 -30.028848026163 -2.683928936733 -32.712776962895 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4445 -529.3640 -529.3371 -529.3320 -529.1990 -528.3588 -29.7068 -29.3570 -29.2085 -29.1630 -28.9172 -27.2537 -15.3438 -15.2407 -15.1964 -15.1493 -15.1012 -12.8701 -12.1008 -12.0873 -11.8540 -11.5529 -10.8138 -9.5270 -9.4111 -9.3426 -9.3276 -9.2952 -8.3807 -8.2829 3.2211 4.6890 5.5298 5.9246 6.8097 7.5149 8.9640 9.2554 9.8133 10.8621 10.9495 22.4372 23.1773 23.3596 24.1810 24.5619 24.7813 25.5532 25.9044 26.1860 26.5562 27.1043 27.3407 28.0522 28.2495 28.7520 29.2057 29.7644 31.1724 31.3038 32.4215 33.0076 33.1121 34.3759 34.5587 35.2064 35.7667 36.4503 39.6354 40.1629 47.8839 48.3714 48.7156 48.8008 48.9913 49.2497 49.3408 49.4447 49.4965 49.5708 49.8394 50.0646 50.2576 50.3449 50.4407 50.5073 50.8813 51.0843 51.3758 52.3226 53.2507 53.7268 55.3933 56.0246 56.1268 69.3358 69.4906 69.8597 70.0947 70.3208 72.0294 74.9418 74.9705 77.8566 78.3357 79.2498 687.0268 690.7249 694.7723 695.3803 695.9532 698.8488 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975940 0.428123 0.412552 0.444355 0.444442 0.446173 -0.959870 0.431942 -0.983805 0.417240 0.433682 0.438765 -0.949606 0.438007 -0.949841 0.433982 -0.950201 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9759 0.5719 0.5874 0.5556 0.5556 0.5538 8.9599 0.5681 8.9838 0.5828 0.5663 0.5612 8.9496 0.5620 8.9498 0.5660 8.9502 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9759 0.4281 0.4126 0.4444 0.4444 0.4462 -0.9599 0.4319 -0.9838 0.4172 0.4337 0.4388 -0.9496 0.4380 -0.9498 0.4340 -0.9502 1.6005 0.8505 0.8088 0.8354 0.8358 0.8331 1.5553 0.8432 1.4756 0.8557 0.8430 0.7919 1.5658 0.7941 1.5638 0.8002 1.5651 1.6005 0.8505 0.8088 0.8354 0.8358 0.8331 1.5553 0.8432 1.4756 0.8557 0.8430 0.7919 1.5658 0.7941 1.5638 0.8002 1.5651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7975 0.2448 0.2478 0.2488 0.6983 0.1553 0.5870 0.5814 0.5783 0.6949 0.1239 0.6902 0.1493 0.7296 0.1545 0.7887 0.7876 0.7874 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006209429 -457.187236482603 1.80894 -0.16495 1.64399 -0.48503 -0.08437 -0.56940 -0.96613 0.25091 -0.71522 1.88108 4.78132 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6619,.2522,-1.4763;.7545,.6502,1.6158;1.0451,.3083,-2.3547;-.5875,1.0854,-1.2193;.3358,-1.162,-1.0165;1.6377,.4748,-.3433;-2.0847,-.7115,.5646;-2.015,.0948,.0162;-.0307,.6697,2.1955;-.7059,.1777,1.7066;-1.3944,-1.2917,.1837;2.4978,-.3088,.7037;.0763,-2.0512,-.5865;.6247,-2.0929,.203;-1.4349,1.576,-.9341;-1.1631,2.0714,-.1553;2.1992,.5836,.5038; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 295.1481801358 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.844e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6619,.2522,-1.4763;.7545,.6502,1.6158;1.0451,.3083,-2.3547;-.5875,1.0854,-1.2193;.3358,-1.162,-1.0165;1.6377,.4748,-.3433;-2.0847,-.7115,.5646;-2.015,.0948,.0162;-.0307,.6697,2.1955;-.7059,.1777,1.7066;-1.3944,-1.2917,.1837;2.4978,-.3088,.7037;.0763,-2.0512,-.5865;.6247,-2.0929,.203;-1.4349,1.576,-.9341;-1.1631,2.0714,-.1553;2.1992,.5836,.5038; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1234 GEPOL Volume 682.9428 GEPOL Surface-area 557.8368 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22917331 295.14818014 -752.37735345 -1229.43837900 477.06102555 -0.12758366 -911.69235324 454.46317993 2.00608629 30.000071275414 30.000071275414 60.000142550828 -30.028938915381 -2.683931664020 -32.712870579400 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4232 -529.3650 -529.3358 -529.3343 -529.2045 -528.3582 -29.7041 -29.3568 -29.2086 -29.1618 -28.9160 -27.2538 -15.3442 -15.2386 -15.1958 -15.1481 -15.1012 -12.8704 -12.1000 -12.0829 -11.8547 -11.5536 -10.8137 -9.5220 -9.4112 -9.3428 -9.3282 -9.2939 -8.3809 -8.2826 3.2210 4.6889 5.5299 5.9251 6.8097 7.5164 8.9640 9.2575 9.8137 10.8619 10.9493 22.4372 23.1779 23.3595 24.1814 24.5625 24.7823 25.5530 25.9045 26.1875 26.5569 27.1042 27.3399 28.0521 28.2501 28.7533 29.2077 29.7648 31.1742 31.3037 32.4227 33.0076 33.1118 34.3762 34.5591 35.2066 35.7667 36.4505 39.6381 40.1638 47.8856 48.3723 48.7153 48.8024 48.9915 49.2494 49.3408 49.4457 49.4987 49.5710 49.8398 50.0675 50.2583 50.3446 50.4402 50.5074 50.8813 51.0843 51.3762 52.3227 53.2509 53.7270 55.3941 56.0255 56.1281 69.3380 69.4901 69.8601 70.0957 70.3205 72.0293 74.9454 74.9709 77.8566 78.3350 79.2495 687.0281 690.7272 694.7727 695.3896 695.9516 698.8493 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.975941 0.428216 0.412574 0.444379 0.444454 0.446141 -0.959734 0.431910 -0.983985 0.417254 0.433665 0.438810 -0.949601 0.438011 -0.949861 0.433941 -0.950232 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9759 0.5718 0.5874 0.5556 0.5555 0.5539 8.9597 0.5681 8.9840 0.5827 0.5663 0.5612 8.9496 0.5620 8.9499 0.5661 8.9502 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9759 0.4282 0.4126 0.4444 0.4445 0.4461 -0.9597 0.4319 -0.9840 0.4173 0.4337 0.4388 -0.9496 0.4380 -0.9499 0.4339 -0.9502 1.6004 0.8504 0.8088 0.8354 0.8358 0.8331 1.5555 0.8432 1.4755 0.8557 0.8430 0.7919 1.5658 0.7941 1.5637 0.8002 1.5650 1.6004 0.8504 0.8088 0.8354 0.8358 0.8331 1.5555 0.8432 1.4755 0.8557 0.8430 0.7919 1.5658 0.7941 1.5637 0.8002 1.5650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7975 0.2447 0.2478 0.2489 0.6982 0.1554 0.5870 0.5814 0.5781 0.6950 0.1239 0.6903 0.1492 0.7295 0.1545 0.7887 0.7876 0.7874 0 2 0 3 0 4 0 5 1 8 1 16 3 14 4 12 5 16 6 7 6 9 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.006209429 -457.187202697350 1.80894 -0.16521 1.64372 -0.48503 -0.08453 -0.56957 -0.96613 0.25065 -0.71548 1.88099 4.78110