Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H 1 2 3 3 3 3 3 3 4 5 5 5 5 5 139.1270032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFS3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.7326,-.9092,1.2077;2.6152,-.0227,-.1671;.8283,-.0137,-.1365;.1603,-1.1773,-.4867;-1.2241,-1.1953,-.4528;-1.9209,-.0553,-.076;-1.2392,1.1066,.258;.1467,1.1357,.2268;3.0475,1.3398,.1358;.7104,-2.064,-.7789;-1.7587,-2.0977,-.7165;-3.0021,-.0727,-.0457;-1.7887,1.992,.5481;.693,2.0337,.4836; 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 498 RIJ-ON(X) (HFX calculated with O(N)) on functions 498 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 148 ENuc 514.9952513478 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 20 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.450e-04 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 0.002 sec Total time needed 0.005 sec 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 498 RIJ-ON(X) (HFX calculated with O(N)) on functions 498 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5OS_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 148 ENuc 515.0206918579 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.450e-04 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 0.002 sec Total time needed 0.005 sec 9 16 6 6 6 6 6 6 8 1 1 1 1 1 139.1270032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFS3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.7326,-.9092,1.2077;2.6152,-.0227,-.1671;.8283,-.0137,-.1365;.1603,-1.1773,-.4867;-1.2241,-1.1953,-.4528;-1.9209,-.0553,-.076;-1.2392,1.1066,.258;.1467,1.1357,.2268;3.0475,1.3398,.1358;.7104,-2.064,-.7789;-1.7587,-2.0977,-.7165;-3.0021,-.0727,-.0457;-1.7887,1.992,.5481;.693,2.0337,.4836; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -803.549181432942 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H -0.386455 1.020590 -0.220667 -0.124145 -0.127520 -0.113261 -0.125189 -0.113912 -0.546207 0.146166 0.143237 0.142973 0.143624 0.160766 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H 9.4456 14.8877 6.2339 6.2040 6.2142 6.2101 6.2126 6.2020 8.6124 0.7576 0.7649 0.7656 0.7643 0.7250 9.0000 16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4456 1.1123 -0.2339 -0.2040 -0.2142 -0.2101 -0.2126 -0.2020 -0.6124 0.2424 0.2351 0.2344 0.2357 0.2750 0.8890 3.4534 3.7531 3.7588 3.8254 3.8023 3.8057 3.7823 1.9367 0.9058 0.9064 0.9066 0.9061 0.9001 0.8890 3.4534 3.7531 3.7588 3.8254 3.8023 3.8057 3.7823 1.9367 0.9058 0.9064 0.9066 0.9061 0.9001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7697 0.9373 1.7355 1.3306 1.3825 1.4423 0.9126 1.4167 0.9151 1.4196 0.9158 1.4217 0.9154 0.8904 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H -0.445642 1.112286 -0.233941 -0.204035 -0.214200 -0.210114 -0.212582 -0.202010 -0.612420 0.242420 0.235128 0.234415 0.235731 0.274965 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2442.6870 -683.0716 -530.4842 -285.4327 -285.2088 -285.0661 -285.0258 -284.9910 -284.9525 -228.1442 -170.8096 -170.7020 -170.5278 -36.2549 -31.6136 -26.9257 -24.0998 -23.5944 -21.2936 -19.3840 -18.7069 -16.9543 -15.7214 -15.2439 -15.0427 -14.4381 -14.3267 -13.8932 -13.2040 -12.3481 -12.0247 -11.8371 -11.5906 -10.5756 -8.9267 -8.7180 -8.5438 -0.9340 -0.1540 1.3072 1.9878 3.2337 4.4990 4.8495 4.9735 5.4354 6.1487 6.4972 7.7309 8.2985 8.3950 8.7647 11.2277 12.2753 13.4228 13.9351 14.6229 14.8917 15.2054 15.9609 16.1680 16.3064 16.4257 16.6011 16.7025 17.0061 17.4855 18.1177 18.4213 19.1575 20.2088 20.3149 21.0217 21.9712 23.6061 24.3347 24.7019 25.3719 25.9383 26.2829 26.9880 27.3665 28.0511 28.6060 28.9502 29.2475 29.7169 30.2505 31.0617 32.2466 32.9732 33.7465 34.2045 34.5429 34.7304 34.9106 35.3662 36.1221 37.1740 37.3422 39.2531 40.8775 41.3115 41.5306 41.8493 42.2369 43.3665 45.3826 46.4838 49.4390 49.5340 51.2511 51.5287 52.3615 54.1295 55.4748 56.1772 56.6690 57.9015 59.1585 59.4235 59.5440 59.5905 60.0577 60.8381 63.8733 64.0734 64.2922 69.4418 71.0618 73.8228 73.9855 74.5105 75.2570 75.8952 76.6238 76.7333 77.7451 83.2720 93.4496 359.4601 370.7928 370.8821 383.6694 384.0059 395.5609 695.6264 889.2321 139.1270032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFS3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.7316,-.9101,1.2069;2.615,-.0227,-.1673;.8283,-.0132,-.1365;.1605,-1.1771,-.4864;-1.2239,-1.1954,-.4525;-1.9208,-.0553,-.0759;-1.2392,1.1066,.2581;.1467,1.1359,.2269;3.0479,1.3395,.1361;.7107,-2.0637,-.7787;-1.7582,-2.098,-.7162;-3.0021,-.0727,-.0458;-1.7887,1.9921,.5479;.6925,2.0343,.4835; -803.56233234 514.99525135 -1318.55758369 -2126.06580243 807.50821875 -1603.66753951 800.10520718 2.00432084 37.000018719651 37.000018719651 74.000037439302 -42.654471525404 -3.409170755869 -46.063642281273 -0.008463845 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2442.6866 -683.0718 -530.4835 -285.4320 -285.2090 -285.0659 -285.0262 -284.9913 -284.9523 -228.1438 -170.8092 -170.7017 -170.5274 -36.2558 -31.6128 -26.9262 -24.1006 -23.5948 -21.2941 -19.3839 -18.7073 -16.9545 -15.7214 -15.2445 -15.0435 -14.4379 -14.3270 -13.8934 -13.2043 -12.3482 -12.0245 -11.8373 -11.5908 -10.5752 -8.9264 -8.7184 -8.5436 -0.9339 -0.1540 1.3074 1.9893 3.2341 4.5003 4.8499 4.9731 5.4353 6.1486 6.4968 7.7304 8.2986 8.3950 8.7647 11.2278 12.2759 13.4229 13.9344 14.6228 14.8929 15.2051 15.9608 16.1689 16.3058 16.4257 16.6018 16.7022 17.0060 17.4855 18.1172 18.4219 19.1588 20.2083 20.3155 21.0208 21.9733 23.6073 24.3343 24.7026 25.3717 25.9380 26.2827 26.9883 27.3665 28.0509 28.6066 28.9497 29.2477 29.7175 30.2507 31.0623 32.2449 32.9734 33.7534 34.2048 34.5430 34.7299 34.9140 35.3663 36.1172 37.1730 37.3430 39.2530 40.8772 41.3118 41.5286 41.8491 42.2344 43.3671 45.3912 46.4839 49.4405 49.5350 51.2518 51.5303 52.3599 54.1300 55.4738 56.1761 56.6694 57.9021 59.1608 59.4220 59.5431 59.5923 60.0578 60.8407 63.8737 64.0730 64.2932 69.4428 71.0614 73.8231 73.9885 74.5099 75.2572 75.8954 76.6248 76.7333 77.7480 83.2727 93.4506 359.4612 370.7939 370.8821 383.6708 384.0069 395.5624 695.6264 889.2348 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H -0.445643 1.112251 -0.233854 -0.203958 -0.214198 -0.210154 -0.212588 -0.202045 -0.612449 0.242431 0.235136 0.234414 0.235731 0.274926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H -0.386431 1.020618 -0.220706 -0.124126 -0.127516 -0.113251 -0.125194 -0.113918 -0.546241 0.146167 0.143240 0.142975 0.143618 0.160765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F S C C C C C C O H H H H H 9.4456 14.8877 6.2339 6.2040 6.2142 6.2102 6.2126 6.2020 8.6124 0.7576 0.7649 0.7656 0.7643 0.7251 9.0000 16.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4456 1.1123 -0.2339 -0.2040 -0.2142 -0.2102 -0.2126 -0.2020 -0.6124 0.2424 0.2351 0.2344 0.2357 0.2749 0.8890 3.4536 3.7530 3.7589 3.8254 3.8023 3.8057 3.7824 1.9366 0.9057 0.9064 0.9066 0.9061 0.9001 0.8890 3.4536 3.7530 3.7589 3.8254 3.8023 3.8057 3.7824 1.9366 0.9057 0.9064 0.9066 0.9061 0.9001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7697 0.9374 1.7355 1.3305 1.3826 1.4425 0.9126 1.4166 0.9151 1.4197 0.9158 1.4216 0.9154 0.8904 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.008464141 -803.549179208402 -11.03862 9.65937 -1.37925 0.64729 -1.18319 -0.53590 -1.88125 1.35144 -0.52981 1.57170 3.99493